From aa6d82a8c0da89de90125b15e8d34113fdd5f4af Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Tue, 30 May 2017 15:27:56 -0500 Subject: [PATCH 1/5] Initial commit of the OpenCL integrators and drivers by CPS. --- opencl/Makefile | 178 ++ opencl/README | 45 + opencl/Vector.h | 143 ++ opencl/ck.hpp | 1755 ++++++++++++++++ opencl/ck_driver.cl | 2854 ++++++++++++++++++++++++++ opencl/cklib.c | 1109 ++++++++++ opencl/cklib.h | 186 ++ opencl/cl_driver.c | 1406 +++++++++++++ opencl/cl_macros.h | 50 + opencl/clock.c | 17 + opencl/clock.h | 21 + opencl/cv_integrator.h | 235 +++ opencl/inputs/ethylene.bin | Bin 0 -> 83172 bytes opencl/inputs/gri_premix_profile.bin | Bin 0 -> 730068 bytes opencl/inputs/grimech.bin | Bin 0 -> 36988 bytes opencl/inputs/h2co.bin | Bin 0 -> 5620 bytes opencl/rk.c | 530 +++++ opencl/rk.h | 67 + opencl/ros.c | 1019 +++++++++ opencl/ros.h | 82 + opencl/slurm.ode | 51 + opencl/test_ck.cxx | 1391 +++++++++++++ 22 files changed, 11139 insertions(+) create mode 100644 opencl/Makefile create mode 100644 opencl/README create mode 100644 opencl/Vector.h create mode 100644 opencl/ck.hpp create mode 100644 opencl/ck_driver.cl create mode 100644 opencl/cklib.c create mode 100644 opencl/cklib.h create mode 100644 opencl/cl_driver.c create mode 100644 opencl/cl_macros.h create mode 100644 opencl/clock.c create mode 100644 opencl/clock.h create mode 100644 opencl/cv_integrator.h create mode 100644 opencl/inputs/ethylene.bin create mode 100644 opencl/inputs/gri_premix_profile.bin create mode 100644 opencl/inputs/grimech.bin create mode 100644 opencl/inputs/h2co.bin create mode 100644 opencl/rk.c create mode 100644 opencl/rk.h create mode 100644 opencl/ros.c create mode 100644 opencl/ros.h create mode 100644 opencl/slurm.ode create mode 100644 opencl/test_ck.cxx diff --git a/opencl/Makefile b/opencl/Makefile new file mode 100644 index 0000000..8763c2e --- /dev/null +++ b/opencl/Makefile @@ -0,0 +1,178 @@ +SUNDIALS_ROOT=$(SLASHOPT)/sundials/ +#SUNDIALS_ROOT=$(HOME)/sundials/ + +#CLINCPATH= $(AMDAPPSDKROOT)/include +#CLLIBPATH= $(AMDAPPSDKROOT)/lib/x86_64 +CLINCPATH= /usr/include +#CLINCPATH= $(TACC_CUDA_INC) +CLLIBPATH= /usr/lib64 +##CLLIBPATH= /opt/apps/intel/opencl/libmic + +USE_TCHEM= 0 +ifneq ($(tchem),) +ifneq ($(tchem),0) + USE_TCHEM = 1 +endif +endif + +CV= 0 +#ifeq ($(shell [[ "$(cv)x" -eq "x" ]] && ( ! [[ $(cv) == 0 ]] && echo true) ), true) +ifneq ($(cv),) +ifneq ($(cv),0) + CV= 1 +endif +endif + +CL= 0 +#ifeq ($(shell [[ "$(cv)x" -eq "x" ]] && ( ! [[ $(cv) == 0 ]] && echo true) ), true) +ifneq ($(cl),) +ifneq ($(cl),0) + CL= 1 +endif +endif + +USE_OMP= 0 +ifneq ($(omp),) +ifneq ($(omp),0) + USE_OMP = 1 +endif +endif + +CFLAGS = -I. #-std=c99 + +ifeq ($(intel),1) + CC = icc -std=c99 + CXX = icpc + OMP = -openmp -openmp-report + #CFLAGS += -vec-report2 +else + CC = gcc -std=c99 + CXX = g++ +# CFLAGS += -Wno-enum-compare + CFLAGS += -mtune=native + #CFLAGS += -ftree-vectorizer-verbose=2 + OMP = -fopenmp +endif + + CFLAGS += -O3 +# CFLAGS += -no-vec +ifeq ($(opt),3) + CFLAGS += -DFAST_MATH +# ifeq ($(intel),1) +# CFLAGS += -xHost +# endif + CFLAGS += -O3 + CFLAGS += -ffast-math +endif +ifeq ($(opt),0) +endif + +ifeq ($(debug),1) + CFLAGS += -DDEBUG + CFLAGS += -g +endif + +ifneq ($(USE_OMP),0) + CFLAGS += $(OMP) +endif + +CXXFLAGS= ${CFLAGS} -std=c++0x -Wno-enum-compare + +FC = ifort +FFLAGS = -O2 -r8 +FFLAGS += -g + +LDFLAGS = -lstdc++ +#ifeq ($(intel),1) +#LDFLAGS+= -mkl=sequential +#endif + +ifneq ($(CL),0) + CFLAGS += -I$(CLINCPATH) -D__ENABLE_OPENCL + LDFLAGS += -L$(CLLIBPATH) -lOpenCL +endif + +ifneq ($(CV),0) + CFLAGS += -I${SUNDIALS_ROOT}/include -DUSE_SUNDIALS + LDFLAGS+= -lsundials_cvodes -lsundials_nvecserial -L${SUNDIALS_ROOT}/lib +endif +ifneq ($(USE_TCHEM),0) + CFLAGS += -I$(SLASHOPT)/tchem/TChem_v0.2/include -D__ENABLE_TCHEM=1 + LDFLAGS += -ltchem -L$(SLASHOPT)/tchem/TChem_v0.2/lib +endif + +#LDFLAGS+= -llapack +#LDFLAGS+= -lfatode -L${SUNDIALS_ROOT}/lib + +#LD_PRELOAD=libtbbmalloc_proxy.so.2 +#LDFLAGS += -ltbbmalloc_proxy -ltbbmalloc -L/opt/apps/intel/13/composer_xe_2013.2.146/tbb/lib/mic + +#CFLAGS += -D__LEVEL1_DCACHE_LINESIZE=`getconf LEVEL1_DCACHE_LINESIZE` +#CFLAGS += -D__ALIGNMENT=`getconf LEVEL1_DCACHE_LINESIZE` + +ifeq ($(align),) + CFLAGS += -D__ALIGNMENT=32 +else + CFLAGS += -D__ALIGNMENT=$(align) +endif + +ifeq ($(intel),1) + ifneq ($(verbose),) + CFLAGS += -vec-report=$(verbose) + endif + + MIC_ = 0 + OFFLOAD_ = 0 + + CFLAGS += -restrict + CFLAGS += -wd161 -wd181 + + #CFLAGS += -simd + + #ifeq ($(omp),1) + # CFLAGS += -openmp -openmp-report + #endif + + ifeq ($(MIC_),0) + CFLAGS += -xHost + endif +endif + +AR = ar rv + +EXEC = test_ck.exe +OBJS = cklib.o clock.o rk.o ros.o +ifneq ($(CL),0) + OBJS += cl_driver.o +endif + +all: exec + +# Object rules + +%.o: %.f + ${FC} ${FFLAGS} -c $< +%.o: %.F + ${FC} ${FFLAGS} -c $< +%.o: %.c + ${CC} ${CFLAGS} -c $< +%.o: %.cxx + ${CXX} ${CXXFLAGS} -c $< + +$(EXEC) : test_ck.cxx ${OBJS} +#%.exe : test_ck.cxx ${OBJS} + @echo "Building executable $@" + ${CXX} ${CXXFLAGS} -o $@ $< ${OBJS} ${LDFLAGS} + +exec: + make ${EXEC} +objs: + make ${OBJS} + +clean: + @echo "Cleaning objects ..." + @/bin/rm -fv ${OBJS} *.o __kernel_source.cl + +veryclean: clean + @echo "Cleaning executables ..." + @/bin/rm -fv ${EXEC} diff --git a/opencl/README b/opencl/README new file mode 100644 index 0000000..6028df6 --- /dev/null +++ b/opencl/README @@ -0,0 +1,45 @@ +The test_ck.cxx problem is a driver for the typical kinetics rhs +function and several ODE solvers that integrate the pTy systems +for constant pressure, homogeneous reactors. + +The code has several parallel processing capabilities: +1) OpenMP for multi-core devices (CPU's and Intel Xeon Phi in native mode) +2) OpenCL for multi-core and many-core systems such as CPU's and GPU's. +3) OpenCL-SIMD for data-parallel systems such as CPU's and Xeon Phi's. + +To build with OpenMP, simply enable on the command line via the Makefile: + +prompt> make omp=1 + +To build with OpenCL, add `cl=1` to the `make` command. This requires that the +variable CLINCPATH in the Makefile be set to point to the location of the OpenCL +include files and CLLIBPATH to point to the system libraries. + +The code must load a binary database with the mechanism information. Three are stored in the inputs/ +directory. The mechanism file is specified at run-time on the CLI with the `-ck ` syntax. + +Other options include: + +-read : load predefined problem profiles for temperature, pressure, and mass fraction. +-ck : load prebuilt mechanism file +-ros : enable the Rosenbrock4 integrator (ROS4) +-rk : enable the RungeKuttaFehlberg integrator (exclusive with -ros) +-tstop : specify the integration time for the ODE systems (1e-6) +-np : number of problems to solve. +-nohost : disable the host calculations. This is only useful when using OpenCL. +-cl_iters : number of iterations over the problem set for the OpenCL driver. + +Several OpenCL options are controlled by environmental variables, not the CLI. + +VECTOR= : Controls the SIMD vector width. Must be a power-of-2 and >= 16 +DEVICE=ACC|CPU : Controls the destination of the OpenCL kernels: either the available accelerator (e.g., GPU or the host CPU) +BLOCKSIZE= : Control the block-size (in CUDA terms); i.e., the # of threads per workgroup. +NUMBLOCKS= : Control the number of thread-blocks +NP= : Controls the RHS test case size for OpenCL. The CLI option -np overrides. + +For example, to run a set of 1600 premixed problems with the GRI Mech (v3) mechanism with the ROS4 integrator +and an integration time of 1e-6 on OpenCL with a SIMD width of 8 on one host CPU core and skip the baseline OpenMP host +reference, execute this: + + +VECTOR=8 DEVICE=CPU BLOCKSIZE=1 NP=0 NUMBLOCKS=1 ./test_ck.exe -read inputs/gri_premix_profile.bin -ck inputs/grimech.bin -ros -tstop 1e-6 -np 1600 -nohost diff --git a/opencl/Vector.h b/opencl/Vector.h new file mode 100644 index 0000000..328ccfe --- /dev/null +++ b/opencl/Vector.h @@ -0,0 +1,143 @@ +#ifndef __Vector_h +#define __Vector_h + +#include +#include +#include + +#ifdef __ALIGNMENT +#define __default_alignment __ALIGNMENT +#endif + +#ifndef __default_alignment +#if defined(__MIC__) || defined(_OPENMP) + #warning 'defining alignment = 64 for MIC || OpenMP' + #define __default_alignment (64) +#endif +#endif + +#ifndef __default_alignment + //#warning 'defining default alignment = sizeof(double) for HOST' + //#define __default_alignment (sizeof(double)) + #warning 'defining default alignment = 16' + #define __default_alignment (16) +#endif + +template +struct VectorType +{ + enum { alignment = _Alignment }; + + typedef ValueType value_type; + + bool is_ref; + value_type *ptr; + int len; + + VectorType (void) : len(0), ptr(NULL), is_ref(false) {} + explicit VectorType (const int len) : len(len), ptr(NULL), is_ref(false) + { + //ptr = new value_type [len]; + //if (ptr == NULL) { + // fprintf(stderr,"Allocation error %s %d\n", __FILE__, __LINE__); + // exit(1); + //} + this->resize(this->len); + } + explicit VectorType (int len, value_type *ptr) : len(len), ptr(ptr), is_ref(true) {} + explicit VectorType (value_type *ptr) : len(INT_MAX), ptr(ptr), is_ref(true) {} + explicit VectorType (const VectorType& x) : len(x.len), ptr(x.ptr), is_ref(true) {} + + ~VectorType() + { + //if (this->is_ref == false and this->ptr) + // delete [] this->ptr; + //if (this->is_ref == false and this->ptr) + // resize(0); + if (not(this->is_ref)) + this->clear(); + } + + void clear (void) + { + assert (not(this->is_ref)); + + if (this->is_ref == false and this->ptr) + if (alignment) + free(this->ptr); + else + delete [] this->ptr; + + this->ptr = NULL; + this->len = 0; + } + + void resize (const int n) + { + assert (not(this->is_ref)); + //printf("inside VectorType::resize %d %d %x\n", n, len, ptr); + + if (n == 0) + { + //if (this->ptr) + // delete [] this->ptr; + //this->ptr = NULL; + this->clear(); + } + else + { + value_type *p = NULL; + + if (alignment) + { + int ierr = posix_memalign((void**)&p, (size_t)alignment, sizeof(value_type)*n); + if (ierr) { + fprintf(stderr,"Aligned allocation error %s %d\n", __FILE__, __LINE__); + exit(1); + } + } + else + { + p = new value_type [n]; + if (p == NULL) { + fprintf(stderr,"Allocation error %s %d\n", __FILE__, __LINE__); + exit(1); + } + } + + if (this->len and this->ptr) + { + size_t ncopy = std::min(n,this->len); + std::copy(this->ptr, this->ptr + ncopy, p); + //delete [] this->ptr; + this->clear(); + } + + this->ptr = p; + } + + this->len = n; + + //printf("leaving VectorType::resize %d %d %x\n", n, len, ptr); + } + + //const value_type & operator[] (const int i) const { return this->ptr[i]; } + // value_type & operator[] (const int i) { return this->ptr[i]; } + inline const value_type & operator[] (const int i) const { return *(this->ptr + i); } + inline value_type & operator[] (const int i) { return *(this->ptr + i); } + + void operator += (const size_t offset) { this->ptr += offset; } + void operator -= (const size_t offset) { this->ptr -= offset; } + + inline value_type* getPointer (void) { return this->ptr; } + inline const value_type* getPointer (void) const { return this->ptr; } + + inline value_type* getPointer (const int i) { return this->ptr + i; } + inline const value_type* getPointer (const int i) const { return this->ptr + i; } + + int size(void) const { return (len); } + //value_type* begin(void) { return (ptr); } + //value_type* end(void) { return (ptr + len); } +}; + +#endif diff --git a/opencl/ck.hpp b/opencl/ck.hpp new file mode 100644 index 0000000..c33ac54 --- /dev/null +++ b/opencl/ck.hpp @@ -0,0 +1,1755 @@ +#ifndef __ck_hpp +#define __ck_hpp + +#include +#include + +#include +//#include +#include + +#include +#include +#include + +//#define NDEBUG +#include + +// Disable printf format %d warnings +#ifdef __INTEL_COMPILER +#pragma warning(disable:181) +#endif + +#include + +#include +#include + +namespace CK +{ + +//const double RU = 8.31447215e7; // erg / (mol * K) +const double RU = 8.314e7; // erg / (mol * K) +const double RUC = 1.987; // cal / (mol * K) +const double PA = 1.013250e6; // dynes / cm^2 + +//const double small = 1.0e-110; +//const double big = 1.0e+110; +const double small = exp10(-300); +const double big = exp10( 300); +const double exparg= log(big); + +enum { sp_strlen = 16 }; +enum { th_max_terms = 7 }; +enum { rx_max_order = 3 }; // 3 reactants/products +enum { rx_max_falloff = 8 }; + +// ... binary switches +enum { rx_flag_nil = 0, // Arrehius and equilibrium ... normal + rx_flag_irrev = (1 << 1), // Irreversible rxn + rx_flag_rparams = (1 << 2), // Reversible with explicit reverse rate params + rx_flag_thdbdy = (1 << 3), // 3-body efficiencies + rx_flag_falloff = (1 << 4), // Pressure dependencies ... and types + rx_flag_falloff_sri = (1 << 5), + rx_flag_falloff_troe = (1 << 6), + rx_flag_falloff_sri5 = (1 << 7), + rx_flag_falloff_troe4 = (1 << 7) }; + +struct CKData +{ + // Species info + + int n_species; + + //VectorType sp_name; + std::vector sp_name; + + VectorType sp_mwt; + + // Thermo info + VectorType th_tmid; + VectorType th_alo; + VectorType th_ahi; + + // Reaction info + + int n_reactions; + + VectorType rx_A; + VectorType rx_b; + VectorType rx_E; // normalized by R already ... + + VectorType rx_nu; + VectorType rx_nuk; + VectorType rx_sumnu; + + // Reversible reactions with explicit reversible parameters + int n_reversible_reactions; + + VectorType rx_rev_idx; + VectorType rx_rev_A; + VectorType rx_rev_b; + VectorType rx_rev_E; + + // Irreversible reactions ... + int n_irreversible_reactions; + + VectorType rx_irrev_idx; + + // 3rd-body efficiencies for pressure dependent reactions ... + int n_thdbdy; + + VectorType rx_thdbdy_idx; + VectorType rx_thdbdy_offset; + VectorType rx_thdbdy_spidx; + VectorType rx_thdbdy_alpha; + + // Fall-off reactions ... + int n_falloff; + + VectorType rx_falloff_idx; + VectorType rx_falloff_spidx; + VectorType rx_falloff_params; + + VectorType rx_info; + + int lenrwk, leniwk; + VectorType iwk; + VectorType rwk; + + int initialized; + + // Constructor ... + CKData(void) : initialized(0), + n_species(0), + n_reactions(0), + n_reversible_reactions(0), + n_irreversible_reactions(0), + n_thdbdy(0), + n_falloff(0), + lenrwk(0), leniwk(0) + {} +}; + +enum { do_profile = 0 }; + +static double ckwyp_time = 0; +static double ckratt_time = 0; +static double ckratc_time = 0; +static double thdbdy_time = 0; +static double falloff_time = 0; +static int num_temp_solves = 0; +static int num_temp_iters = 0; + +static struct _profiles +{ + ~_profiles() + { + if (do_profile) + { + printf("RU = %e\n", RU); + printf("RUC = %e\n", RUC); + printf("PA = %e\n", PA); + printf("small = %e\n", small); + printf("big = %e\n", big); + printf("num_temp_solves=%d, num_temp_iters=%d\n", num_temp_solves, num_temp_iters); + printf("ckwyp_time = %f %f\n", 1000*(ckwyp_time), 1000*(ckwyp_time - ckratt_time - ckratc_time)); + printf("ckratt_time = %f\n", 1000*(ckratt_time)); + printf("ckratc_time = %f, %f\n", 1000*(ckratc_time), 1000*(ckratc_time-thdbdy_time-falloff_time)); + printf("thdbdy_time = %f\n", 1000*(thdbdy_time)); + printf("falloff_time = %f\n", 1000*(falloff_time)); + } + } +} profiles; + +// Internal utility functions ... + +// Remove leading/trailing white space from string +std::string trim (char *str) +{ + // Trim leading non-letters + //while (!isalnum(*str)) str++; + while (isspace(*str)) str++; + + // trim trailing non-letters + char *end = str + strlen(str) - 1; + //while (end > str && !isalnum(*end)) end--; + while (end > str && isspace(*end)) end--; + + return std::string(str, end+1); +} +// Square an argument ... +template +inline T sqr (const T& a) { return (a*a); } + +namespace details +{ + +#ifdef FAST_MATH +#warning 'enabled FAST MATH pow() functions' +inline bool is_odd (unsigned q) { return bool(q % 2); } +// p^q where q is a positive integral +inline double __powu (double p, unsigned q) +{ + if (q == 0) return 1.0; + else if (q == 1) return p; + else if (q == 2) return p*p; + else if (q == 3) return p*p*p; + else if (q == 4) return p*p*p*p; + else + { + // q^p -> (q^(p/2))^2 ... recursively takes log(q) ops + double r(1); + while (q) + { + //if (q % 2) // odd power ... + if (is_odd(q)) // odd power ... + { + r *= p; + --q; + } + else + { + p *= p; // square the base ... + q /= 2; // drop the power by two ... + } + } + return r; + } +} +// p^q where q is an integral +inline double __powi (double p, int q) +{ + if (p == 0.0) + { + if (not(q)) + return 1.0; + else if (q < 0) + return std::numeric_limits::infinity(); + else + return 0.0; + } + + if (q > 0) return __powu(p,q); + else if (q < 0) return __powu(1.0/p,unsigned(-q)); + else return 1.0; +} +#else +//inline double __powu (double p, unsigned q) { return pow(p,q); } +//inline double __powi (double p, int q) { return pow(p,q); } +inline double __powu (double p, unsigned q) { return __builtin_powi(p,q); } +inline double __powi (double p, int q) { return __builtin_powi(p,q); } +#endif + +} // end namespace details + +template inline double pow(const double &a, const T &b) { return std::pow(a,b); } +template <> inline double pow(const double &a, const int &b) { return details::__powi(a,b); } +template <> inline double pow(const double &a, const unsigned int &b) { return details::__powu(a,b); } + +int ckinit (CKData &ck, FILE *ckfile) +{ + const int verbose = 0; + + // Species info ... + int &kk = ck.n_species; + + fread(&kk, sizeof(int), 1, ckfile); + printf("n_species = %d\n", kk); + + ck.sp_name.resize(kk); + ck.sp_mwt.resize(kk); + + ck.th_tmid.resize(kk); + ck.th_alo.resize(th_max_terms * kk); + ck.th_ahi.resize(th_max_terms * kk); + + for (int k = 0; k < kk; ++k) + { + std::string name; + name.resize(sp_strlen); + fread(const_cast(name.c_str()), sizeof(char), sp_strlen, ckfile); + ck.sp_name[k] = trim(const_cast(name.c_str())); + + double mwt; + fread(&mwt, sizeof(double), 1, ckfile); + ck.sp_mwt[k] = mwt; + + double tmid; + fread(&tmid, sizeof(double), 1, ckfile); + ck.th_tmid[k] = tmid; + + double alo[th_max_terms]; + fread(alo, sizeof(double), th_max_terms, ckfile); + std::copy(alo, alo + th_max_terms, &ck.th_alo[k*th_max_terms]); + + double ahi[th_max_terms]; + fread(ahi, sizeof(double), th_max_terms, ckfile); + std::copy(ahi, ahi + th_max_terms, &ck.th_ahi[k*th_max_terms]); + + printf("%3d: name = %s, mwt = %f, tmid = %f\n", k, ck.sp_name[k].c_str(), ck.sp_mwt[k], ck.th_tmid[k]); + } + + // Reaction info ... + int &ii = ck.n_reactions; + fread(&ii, sizeof(int), 1, ckfile); + printf("n_reactions = %d\n", ii); + + ck.rx_A.resize(ii); + ck.rx_b.resize(ii); + ck.rx_E.resize(ii); + + ck.rx_nu.resize(ii*rx_max_order*2); + ck.rx_nuk.resize(ii*rx_max_order*2); + ck.rx_sumnu.resize(ii); + + ck.rx_info.resize(ii); + + for (int i = 0; i < ii; ++i) + { + fread(&ck.rx_A[i], sizeof(double), 1, ckfile); + fread(&ck.rx_b[i], sizeof(double), 1, ckfile); + fread(&ck.rx_E[i], sizeof(double), 1, ckfile); + if (verbose) printf("%3d: %e %e %e\n", i, ck.rx_A[i],ck.rx_b[i],ck.rx_E[i]); + + int nu[rx_max_order*2], nuk[rx_max_order*2]; + fread(nu, sizeof(int), rx_max_order*2, ckfile); + fread(nuk, sizeof(int), rx_max_order*2, ckfile); + + int sumnu = 0; + for (int n = 0; n < rx_max_order*2; ++n) + { + ck.rx_nu[i*rx_max_order*2 +n] = nu[n]; + ck.rx_nuk[i*rx_max_order*2 +n] = nuk[n]; + sumnu += nu[n]; + //printf("%3d: nu, nuk=%d %d\n", i, nu[n], nuk[n]); + } + ck.rx_sumnu[i] = sumnu; + + // Initialize the rxn info flag + ck.rx_info[i] = rx_flag_nil; + } + + // ... Reversible reaction with explicit parameters ... + int &n_rev = ck.n_reversible_reactions; + fread(&n_rev, sizeof(int), 1, ckfile); + printf("n_reversible_reactions = %d\n", n_rev); + + if (n_rev > 0) + { + ck.rx_rev_idx.resize(n_rev); + ck.rx_rev_A.resize(n_rev); + ck.rx_rev_b.resize(n_rev); + ck.rx_rev_E.resize(n_rev); + + for (int n = 0; n < n_rev; ++n) + { + fread(&ck.rx_rev_idx[n], sizeof(int), 1, ckfile); + fread(&ck.rx_rev_A[n], sizeof(double), 1, ckfile); + fread(&ck.rx_rev_b[n], sizeof(double), 1, ckfile); + fread(&ck.rx_rev_E[n], sizeof(double), 1, ckfile); + + //printf("%3d: [%3d], rev_A = %e, rev_b = %f, rev_E = %e; \n", n, ck.rx_rev_idx[n], ck.rx_rev_A[n], ck.rx_rev_b[n], ck.rx_rev_E[n]); + + int k = ck.rx_rev_idx[n]; + ck.rx_info[k] |= rx_flag_rparams; + } + } + + // ... Irreversible reactions ... + int &n_irrev = ck.n_irreversible_reactions; + fread(&n_irrev, sizeof(int), 1, ckfile); + printf("n_irreversible_reactions = %d\n", n_irrev); + + if (n_irrev > 0) + { + ck.rx_irrev_idx.resize(n_irrev); + + fread(&ck.rx_irrev_idx[0], sizeof(int), n_irrev, ckfile); + + for (int n = 0; n < n_irrev; ++n) + { + int k = ck.rx_irrev_idx[n]; + ck.rx_info[k] |= rx_flag_irrev; + if (verbose) printf("%3d: is irreversible\n", k); + } + } + + // ... 3rd-body efficiencies for pressure dependence ... + int &n_thdbdy = ck.n_thdbdy; + fread(&n_thdbdy, sizeof(int), 1, ckfile); + printf("n_thdbdy = %d\n", n_thdbdy); + + if (n_thdbdy > 0) + { + ck.rx_thdbdy_idx.resize(n_thdbdy); + ck.rx_thdbdy_offset.resize(n_thdbdy+1); + + std::vector _spidx; + std::vector _alpha; + //ck.rx_thdbdy_spidx.clear(); + //ck.rx_thdbdy_alpha.clear(); + + int n_thdbdy_coefs = 0; + for (int n = 0; n < n_thdbdy; ++n) + { + fread(&ck.rx_thdbdy_idx[n], sizeof(int), 1, ckfile); + + int n_sp; + fread(&n_sp, sizeof(int), 1, ckfile); + + ck.rx_thdbdy_offset[n] = n_thdbdy_coefs; + n_thdbdy_coefs += n_sp; + + for (int i = 0; i < n_sp; ++i) + { + int spidx; + double alpha; + + fread(&spidx, sizeof(int), 1, ckfile); + fread(&alpha, sizeof(double), 1, ckfile); + + //ck.rx_thdbdy_spidx.push_back(spidx); + //ck.rx_thdbdy_alpha.push_back(alpha); + _spidx.push_back(spidx); + _alpha.push_back(alpha); + } + + int k = ck.rx_thdbdy_idx[n]; + ck.rx_info[k] |= rx_flag_thdbdy; + if (verbose) printf("%d, rxn %d is third-body\n", n, k); + + //printf("%d, ck.rx_thdbdy_idx=%d, ck.rx_thdbdy_offset=%d, nsp=%d\n", n, ck.rx_thdbdy_idx[n], ck.rx_thdbdy_offset[n], n_sp); + } + ck.rx_thdbdy_offset[n_thdbdy] = n_thdbdy_coefs; + //printf("n_coefs=%d\n", n_thdbdy_coefs); + + ck.rx_thdbdy_spidx.resize(n_thdbdy_coefs); + ck.rx_thdbdy_alpha.resize(n_thdbdy_coefs); + for (int i = 0; i < n_thdbdy_coefs; ++i) + { + ck.rx_thdbdy_spidx[i] = _spidx[i]; + ck.rx_thdbdy_alpha[i] = _alpha[i]; + } + } + + // ... Fall-off pressure dependencies ... + int &n_falloff = ck.n_falloff; + fread(&n_falloff, sizeof(int), 1, ckfile); + printf("n_falloff = %d\n", n_falloff); + + if (n_falloff > 0) + { + ck.rx_falloff_idx.resize(n_falloff); + ck.rx_falloff_spidx.resize(n_falloff); + ck.rx_falloff_params.resize(n_falloff*rx_max_falloff); + + for (int n = 0; n < n_falloff; ++n) + { + fread(&ck.rx_falloff_idx[n], sizeof(int), 1, ckfile); + fread(&ck.rx_falloff_spidx[n], sizeof(int), 1, ckfile); + fread(&ck.rx_falloff_params[n*rx_max_falloff], sizeof(double), rx_max_falloff, ckfile); + + int type = 0; + fread(&type, sizeof(int), 1, ckfile); + + int k = ck.rx_falloff_idx[n]; + ck.rx_info[k] |= rx_flag_falloff; + if (type == 1 or type == 2) { + printf("SRI fall-off rxn not ready\n"); + exit(-1); + ck.rx_info[k] |= rx_flag_falloff_sri; + if (type == 2) + ck.rx_info[k] |= rx_flag_falloff_sri5; + } + else if (type == 3 or type == 4) { + ck.rx_info[k] |= rx_flag_falloff_troe; + if (type == 4) + ck.rx_info[k] |= rx_flag_falloff_troe4; + } + + if (verbose) printf("falloff: %3d, %3d, %3d, %3d, %d\n", n, ck.rx_falloff_idx[n], ck.rx_falloff_spidx[n], type, ck.rx_info[k]); + } + } + + if (verbose) + for (int i = 0; i < ii; ++i) + { + int *nu = &ck.rx_nu[i*rx_max_order*2]; + int *nuk = &ck.rx_nuk[i*rx_max_order*2]; + + std::ostringstream rxn; + + for (int n = 0; n < 3; ++n) + if (nu[n]) + { + int k = nuk[n]; + if (abs(nu[n]) > 1) + rxn << abs(nu[n]) << " "; + rxn << ck.sp_name[k]; + if (n != 2 && nu[n+1]) + rxn << " + "; + } + + if (ck.rx_info[i] & rx_flag_irrev) + rxn << " = "; + else + rxn << " <=> "; + + for (int n = 3; n < 6; ++n) + if (nu[n]) + { + int k = nuk[n]; + if (abs(nu[n]) > 1) + rxn << abs(nu[n]) << " "; + rxn << ck.sp_name[k]; + if (n != 5 && nu[n+1]) + rxn << " + "; + } + + if (ck.rx_info[i] & rx_flag_thdbdy) + if (ck.rx_info[i] & rx_flag_falloff) + rxn << " (+M)"; + else + rxn << " + M"; + +/* std::string type; + if (ck.rx_info[i] & rx_flag_rparams) type += std::string(":Rev"); + + if (ck.rx_info[i] & rx_flag_thdbdy) + if (ck.rx_info[i] & rx_flag_falloff) + type += std::string(":Falloff"); + else + type += std::string(":3rd");*/ + + printf("%3d: A = %9.3e, b = %6.3f, Ea/R = %12.4f; %s\n", i, ck.rx_A[i], ck.rx_b[i], ck.rx_E[i], rxn.str().c_str()); + } + +#ifndef _OPENMP + // Work space ... + ck.leniwk = 0; + ck.lenrwk = kk + 4*ii; + ck.rwk.resize(ck.lenrwk); +#endif + + ck.initialized = 1; + + return 0; +} + +#if 0 +//inline double compute_H_RT (const int k, const double& restrict T, const CKData& restrict ck) +inline double compute_H_RT (const int k, const double& T, const CKData& ck) +{ + // H / RT = Sum_(i=1)^(5){ a_i / i * T^(i-1) } + a_6 / T + + const int offset = k * th_max_terms; + + const double *a = (T > ck.th_tmid[k]) ? &ck.th_ahi[offset] : &ck.th_alo[offset]; +#if 1 + return a[0] + a[5] / T + T * (a[1] / 2.0 + T * (a[2] / 3.0 + T * (a[3] / 4.0 + T * a[4] / 5.0))); +#else + const double T1 = T / 2; + const double T2 = T*T / 3; + const double T3 = T*T*T / 4; + const double T4 = T*T*T*T / 5; + return a[0] + T1 * a[1] + T2 * a[2] + T3 * a[3] + T4 * a[4] + a[5] / T; +#endif +} +#else + +namespace details +{ + + using std::tr1::false_type; + using std::tr1::true_type; + using std::tr1::is_scalar; + + // Vector format ... + template + inline VectorType compute_H_RT (const int k, const VectorType& T, const CKData& ck, false_type) + { + const int offset = k * CK::th_max_terms; + + const double *ahi = &ck.th_ahi[offset]; + const double *alo = &ck.th_alo[offset]; + + VectorType H_RT_lo; + H_RT_lo = T * (alo[4]/5.0); + H_RT_lo = T * (H_RT_lo + (alo[3]/4.0)); + H_RT_lo = T * (H_RT_lo + (alo[2]/3.0)); + H_RT_lo = T * (H_RT_lo + (alo[1]/2.0)); + H_RT_lo += (alo[5] / T); + H_RT_lo += alo[0]; + + VectorType H_RT_hi; + H_RT_hi = T * (ahi[4]/5.0); + H_RT_hi = T * (H_RT_hi + (ahi[3]/4.0)); + H_RT_hi = T * (H_RT_hi + (ahi[2]/3.0)); + H_RT_hi = T * (H_RT_hi + (ahi[1]/2.0)); + H_RT_hi += (ahi[5] / T); + H_RT_hi += ahi[0]; + + return if_then_else(T > ck.th_tmid[k], H_RT_hi, H_RT_lo); + } + + // Scalar format ... + template + inline ValueType compute_H_RT (const int k, const ValueType& T, const CKData& ck, true_type) + { + const int offset = k * CK::th_max_terms; + + const double *a = (T > ck.th_tmid[k]) ? &ck.th_ahi[offset] : &ck.th_alo[offset]; + + //return a[0] + T * (a[1] + T * (a[2] + T * (a[3] + T * a[4]))); + return a[0] + a[5] / T + T * (a[1] / 2.0 + T * (a[2] / 3.0 + T * (a[3] / 4.0 + T * a[4] / 5.0))); + } + +} // namespace details +template +inline ValueType compute_H_RT (const int k, const ValueType& T, const CKData& ck) +{ + return details::compute_H_RT (k, T, ck, typename details::is_scalar::type()); +} + +#endif +#if 0 +inline double compute_Cp_R (const int k, const double& T, const CKData& ck) +{ + // Cp / R = Sum_(i=1)^(5){ a_i * T^(i-1) } + + const int offset = k * th_max_terms; + + const double *a = (T > ck.th_tmid[k]) ? &ck.th_ahi[offset] : &ck.th_alo[offset]; +#if 1 + return a[0] + T * (a[1] + T * (a[2] + T * (a[3] + T * a[4]))); +#else + const double T2 = T*T; + const double T3 = T*T*T; + const double T4 = T*T*T*T; + return a[0] + T * a[1] + T2 * a[2] + T3 * a[3] + T4 * a[4]; +#endif +} +#else +namespace details +{ + // Vector format ... + template + inline VectorType compute_Cp_R (const int k, const VectorType& T, const CKData& ck, false_type) + { + const int offset = k * CK::th_max_terms; + + const double *ahi = &ck.th_ahi[offset]; + const double *alo = &ck.th_alo[offset]; + + VectorType Cp_R_lo; + Cp_R_lo = T * alo[4]; + Cp_R_lo = T * (Cp_R_lo + alo[3]); + Cp_R_lo = T * (Cp_R_lo + alo[2]); + Cp_R_lo = T * (Cp_R_lo + alo[1]); + Cp_R_lo += alo[0]; + + VectorType Cp_R_hi; + Cp_R_hi = T * ahi[4]; + Cp_R_hi = T * (Cp_R_hi + ahi[3]); + Cp_R_hi = T * (Cp_R_hi + ahi[2]); + Cp_R_hi = T * (Cp_R_hi + ahi[1]); + Cp_R_hi += ahi[0]; + + return if_then_else(T > ck.th_tmid[k], Cp_R_hi, Cp_R_lo); + } + // Scalar format ... + template + inline ValueType compute_Cp_R (const int k, const ValueType& T, const CKData& ck, true_type) + { + // Cp / R = Sum_(i=1)^(5){ a_i * T^(i-1) } + + const int offset = k * CK::th_max_terms; + + const double *a = (T > ck.th_tmid[k]) ? &ck.th_ahi[offset] : &ck.th_alo[offset]; + + return a[0] + T * (a[1] + T * (a[2] + T * (a[3] + T * a[4]))); + } + +} // namespace details +template +inline ValueType compute_Cp_R (const int k, const ValueType& T, const CKData& ck) +{ + return details::compute_Cp_R (k, T, ck, typename details::is_scalar::type()); +} +#endif + +// Mean molecular weight given mole fractions ... g / mol +double ckmmwx (double x[], const CKData &ck) +{ + // = Sum_k { x_k * w_k } + double mean_mwt(0); + for (int k = 0; k < ck.n_species; ++k) + mean_mwt += x[k] * ck.sp_mwt[k]; + + return mean_mwt; +} +// Mean molecular weight given mass fractions ... g / mol +template +ValueType ckmmwy (ValueType y[], const CKData &ck) +{ + // = 1 / Sum_k { y_k / w_k } + ValueType sumyow(0.0); + for (int k = 0; k < ck.n_species; ++k) + sumyow += (y[k] / ck.sp_mwt[k]); + + return (ValueType(1) / sumyow); +} +// Return pointer to molecular weights ... g / mol +double* ckwt (const CKData &ck) +{ + return (double*)(&ck.sp_mwt[0]); +} + +// Species enthalpies in mass units given temperature ... erg / g +//void ckhms (const double &T, double h[], const CKData &ck) +template +void ckhms (const ValueType &T, ValueType h[], const CKData &ck) +{ + //const double RUT = RU * T; + + #pragma ivdep + for (int k = 0; k < ck.n_species; ++k) + { + h[k] = compute_H_RT(k, T, ck); + + //h[k] *= (RUT / ck.sp_mwt[k]); + + h[k] *= (RU / ck.sp_mwt[k]); + h[k] *= T; + } +} +// Species internal energy in mass units given temperature ... erg / g +//void ckums (const double &T, double u[], const CKData &ck) +template +void ckums (const ValueType &T, ValueType u[], const CKData &ck) +{ + //const double RUT = RU * T; + + #pragma ivdep + for (int k = 0; k < ck.n_species; ++k) + { + // U = H - RT + u[k] = compute_H_RT(k, T, ck) - 1.0; + + //u[k] *= (RUT / ck.sp_mwt[k]); + + u[k] *= (RU / ck.sp_mwt[k]); + u[k] *= T; + } +} +// Species Cp in mass units given temperature ... erg / (g * k) +//void ckcpms (const double &T, double cp[], const CKData &ck) +template +void ckcpms (const ValueType &T, ValueType cp[], const CKData &ck) +{ + #pragma ivdep + for (int k = 0; k < ck.n_species; ++k) + { + cp[k] = compute_Cp_R(k, T, ck); + + cp[k] *= (RU / ck.sp_mwt[k]); + } +} +// Species Cv in mass units given temperature ... erg / (g * k) +//void ckcvms (const double &T, double cv[], const CKData &ck) +template +void ckcvms (const ValueType &T, ValueType cv[], const CKData &ck) +{ + #pragma ivdep + for (int k = 0; k < ck.n_species; ++k) + { + //cv[k] = compute_Cp_R(k, T, ck) - 1.0; + //cv[k] *= (RU / ck.sp_mwt[k]); + + cv[k] = compute_Cp_R(k, T, ck); + cv[k] -= 1.0; + cv[k] *= (RU / ck.sp_mwt[k]); + } +} +// Mixture enthalpy in mass units given mass fractions and temperature ... erg / g +template +ValueType ckhbms (const ValueType &T, ValueType y[], const CKData &ck) +{ + //const ValueType RUT = RU * T; + ValueType h_mix(0); + + #pragma ivdep + for (int k = 0; k < ck.n_species; ++k) + { + ValueType h_k = compute_H_RT(k, T, ck); + //h_k *= (RUT / ck.sp_mwt[k]); + h_k /= ck.sp_mwt[k]; + //h_mix += (y[k] * h_k); + h_k *= y[k]; + h_mix += h_k; + } + + //return h_mix; + //return h_mix * RUT; + h_mix *= (T * RU); + return h_mix; +} +// Mixture internal energy in mass units given mass fractions and temperature ... erg / g +double ckubms (const double &T, double y[], const CKData &ck) +{ + double u_mix(0); + + #pragma ivdep + for (int k = 0; k < ck.n_species; ++k) + { + const double u_k = compute_H_RT(k, T, ck) - 1.0; + + u_mix += (u_k * y[k] / ck.sp_mwt[k]); + } + + return (u_mix * RU * T); +} +// Mixture Cp in mass units given mass fractions and temperature ... erg / (g * k) +template +ValueType ckcpbs (const ValueType &T, ValueType y[], const CKData &ck) +{ + ValueType cp_mix(0.); + + #pragma ivdep + for (int k = 0; k < ck.n_species; ++k) + { + ValueType cp_k = compute_Cp_R(k, T, ck); + cp_k *= (RU / ck.sp_mwt[k]); + cp_k *= y[k]; + cp_mix += cp_k; + //cp_mix += (y[k] * cp_k); + } + + return cp_mix; +} +// Mixture Cv in mass units given mass fractions and temperature ... erg / (g * k) +//double ckcvbs (const double &T, double y[], const CKData &ck) +template +ValueType ckcvbs (const ValueType &T, ValueType y[], const CKData &ck) +{ + ValueType cv_mix(0.); + + #pragma ivdep + for (int k = 0; k < ck.n_species; ++k) + { + //const double cv_k = compute_Cp_R(k, T, ck) - 1.0; + //cv_mix += (cv_k * y[k] / ck.sp_mwt[k]); + + ValueType cv_k = compute_Cp_R(k, T, ck); + cv_k -= 1.0; + cv_k *= (RU / ck.sp_mwt[k]); + cv_k *= y[k]; + + cv_mix += cv_k; + } + + //return (cv_mix * RU); + return cv_mix; +} +// Mixture Cp in molar units given mole fractions and temperature ... erg / (g * k) +double ckcpbl (const double &T, double x[], const CKData &ck) +{ + double cp_mix(0); + + #pragma ivdep + for (int k = 0; k < ck.n_species; ++k) + { + const double cp_k = compute_Cp_R(k, T, ck); + + cp_mix += (cp_k * x[k]); + } + + return (cp_mix * RU); +} +namespace details +{ + template + inline void cksmh (const ValueType& T, ValueType smh[], const CKData& ck, true_type) + { + const ValueType logTm1 = log(T) - ValueType(1); + const ValueType invT = ValueType(1) / T; + const ValueType T1 = T / ValueType(2); + const ValueType T2 = T*T / ValueType(6); + const ValueType T3 = T*T*T / ValueType(12); + const ValueType T4 = T*T*T*T / ValueType(20); + + #pragma ivdep + for (int k = 0; k < ck.n_species; ++k) + { + const int offset = k * th_max_terms; + + const ValueType *a = (T > ck.th_tmid[k]) ? &ck.th_ahi[offset] : &ck.th_alo[offset]; + + //smh[k] = a[0] * logTm1 + T * (a[1]/2.0 + T * (a[2]/6.0 + T * (a[3]/12.0 + T * a[4]/20.0))) - a[5] * invT + a[6]; + smh[k] = a[0] * logTm1 + T1 * a[1] + T2 * a[2] + T3 * a[3] + T4 * a[4] - a[5] * invT + a[6]; +/* double sum(0); + sum += logTm1 * a[0]; + sum += T1 * a[1]; + sum += T2 * a[2]; + sum += T3 * a[3]; + sum += T4 * a[4]; + smh[k] = sum + a[6] - a[5] / T;*/ + } + } + + template + inline void cksmh (const VectorType& T, VectorType smh[], const CKData& ck, false_type) + { + typedef typename VectorType::value_type ValueType; + + const VectorType logTm1 = log(T) - ValueType(1); + const VectorType invT = 1.0 / T; +// const ValueType T1 = T / ValueType(2); +// const ValueType T2 = T*T / ValueType(6); +// const ValueType T3 = T*T*T / ValueType(12); +// const ValueType T4 = T*T*T*T / ValueType(20); + + #pragma ivdep + for (int k = 0; k < ck.n_species; ++k) + { + const int offset = k * th_max_terms; + + const double *ahi = &ck.th_ahi[offset]; + const double *alo = &ck.th_alo[offset]; + + VectorType smh_hi; + smh_hi = T * (ahi[4] / 20.0); + smh_hi = T * (smh_hi + (ahi[3] / 12.0)); + smh_hi = T * (smh_hi + (ahi[2] / 6.0)); + smh_hi = T * (smh_hi + (ahi[1] / 2.0)); + smh_hi += (logTm1 * ahi[0]); + smh_hi -= (invT * ahi[5]); + smh_hi += ahi[6]; + + VectorType smh_lo; + smh_lo = T * (alo[4] / 20.0); + smh_lo = T * (smh_lo + (alo[3] / 12.0)); + smh_lo = T * (smh_lo + (alo[2] / 6.0)); + smh_lo = T * (smh_lo + (alo[1] / 2.0)); + smh_lo += (logTm1 * alo[0]); + smh_lo -= (invT * alo[5]); + smh_lo += alo[6]; + + smh[k] = if_then_else(T > ck.th_tmid[k], smh_hi, smh_lo); + } + } +} +// Species S/R - H/RT ... special function. +template +inline void cksmh (const ValueType& T, ValueType smh[], const CKData& ck) +{ + details::cksmh (T, smh, ck, typename details::is_scalar::type()); +} +// Mixture density given pressure, temperature and mass fractions ... g / cm^3 +//double ckrhoy (const double &p, const double &T, double y[], const CKData &ck) +template +ValueType ckrhoy (const ValueType &p, const ValueType &T, ValueType y[], const CKData &ck) +{ + //const double mean_mwt = ckmmwy(y, ck); + //const ValueType mean_mwt = ckmmwy(y, ck); + ValueType mean_mwt = ckmmwy(y, ck); + + // rho = p / ( * T) = p / (RU / * T) + + //return p / (T * RU / mean_mwt); + mean_mwt *= p; + mean_mwt /= T; + mean_mwt /= RU; + return mean_mwt; +} +// Mixture pressure given mixture density, temperature and mass fractions ... dyne / cm^2 +double ckpy (const double &rho, const double &T, double y[], const CKData &ck) +{ + const double mean_mwt = ckmmwy(y, ck); + + // p = rho * (RU / ) * T + + //return rho * T * RU / mean_mwt; + return (rho * T / mean_mwt) * RU; +} +// Convert mole fraction to mass fractions +void ckxty (double x[], double y[], const CKData &ck) +{ + // y_k = x_k * w_k / + const double mean_mwt_inv = 1. / ckmmwx(x,ck); + + #pragma ivdep + for (int k = 0; k < ck.n_species; ++k) + y[k] = x[k] * (ck.sp_mwt[k] * mean_mwt_inv); +} +// Convert mass fraction to molar concentration given p and T +//void ckytcp (const double& p, const double &T, double y[], double c[], const CKData &ck) +//void ckytcp (const double& p, const double &T, double* restrict y, double* restrict c, const CKData &ck) +template +void ckytcp (const ValueType& p, const ValueType &T, ValueType y[], ValueType c[], const CKData &ck) +{ +#if 0 + double sumyow(0); + for (int k = 0; k < ck.n_species; ++k) + sumyow += y[k] / ck.sp_mwt[k]; + + sumyow = sumyow * T * RU; + + for (int k = 0; k < ck.n_species; ++k) + c[k] = p * y[k] / (sumyow * ck.sp_mwt[k]); +#else + // [c]_k = rho * y_k / w_k + //const double rho = ckrhoy (p, T, y, ck); + const ValueType rho = ckrhoy (p, T, y, ck); + + #pragma ivdep + for (int k = 0; k < ck.n_species; ++k) + { + //c[k] = rho * y[k] / ck.sp_mwt[k]; + c[k] = rho * y[k]; + c[k] /= ck.sp_mwt[k]; + } +#endif +} + +namespace details +{ + +// Compute molar forward/reverse reaction rates given temperature and molar concentrations +// ... utility function ... +void ckratt (const double &T, double smh[], double eqk[], double rkf[], double rkr[], const CKData &ck, true_type) +{ + const int kk = ck.n_species; + const int ii = ck.n_reactions; + + const double logT = log(T); + const double invT = 1.0 / T; + const double pfac = PA / (RU * T); // (dyne / cm^2) / (erg / mol / K) / (K) + + // I. Temperature-dependent rates ... + + // S/R - H/RT ... only needed for equilibrium. + cksmh (T, smh, ck); + + assert (rx_max_order == 3); + + #pragma ivdep + for (int i = 0; i < ii; ++i) + { + // Basic Arrhenius rates: A * exp( logT * b - E_R / T) + rkf[i] = ck.rx_A[i] * exp(ck.rx_b[i] * logT - ck.rx_E[i] * invT); + //rkf[i] = ck.rx_A[i] * exp(ck.rx_b[i] * logT - ck.rx_E[i] / T); + } + + assert( ck.n_reversible_reactions == 0 ); + +/* // Irreversible reaction ... + for (int i = 0; i < ck.n_irreversible_reactions; ++i) + { + int j = ck.rx_irrev_idx[i]; + rkr[j] = 0.0; + eqk[j] = 0.0; + }*/ + + #pragma ivdep + for (int i = 0; i < ii; ++i) + { +#if 1 + //assert (not(ck.rx_info[i] & rx_flag_rparams)); // reversible parameters aren't supported yet. + + if (ck.rx_info[i] & rx_flag_irrev) + { + // Irreversible reaction ... + rkr[i] = 0.0; + eqk[i] = 0.0; + } + else +#endif + { + // Equilibrium calc for reversible rate ... + + // Sum_k { nu_k * (S/R - H/RT)_k } + const int *nuk = &ck.rx_nuk[i*rx_max_order*2]; + const int *nu = &ck.rx_nu[i*rx_max_order*2]; + + //double sumsmh(0); + //sumsmh += (nu[0] * smh[nuk[0]]); + double sumsmh = (nu[0] * smh[nuk[0]]); + if (nuk[1] not_eq -1) sumsmh += (nu[1] * smh[nuk[1]]); + if (nuk[2] not_eq -1) sumsmh += (nu[2] * smh[nuk[2]]); + sumsmh += (nu[3] * smh[nuk[3]]); + if (nuk[4] not_eq -1) sumsmh += (nu[4] * smh[nuk[4]]); + if (nuk[5] not_eq -1) sumsmh += (nu[5] * smh[nuk[5]]); + /*if (nuk[0] not_eq -1 and nu[0] not_eq 0) sumsmh += (nu[0] * smh[nuk[0]]); + if (nuk[1] not_eq -1 and nu[1] not_eq 0) sumsmh += (nu[1] * smh[nuk[1]]); + if (nuk[2] not_eq -1 and nu[2] not_eq 0) sumsmh += (nu[2] * smh[nuk[2]]); + if (nuk[3] not_eq -1 and nu[3] not_eq 0) sumsmh += (nu[3] * smh[nuk[3]]); + if (nuk[4] not_eq -1 and nu[4] not_eq 0) sumsmh += (nu[4] * smh[nuk[4]]); + if (nuk[5] not_eq -1 and nu[5] not_eq 0) sumsmh += (nu[5] * smh[nuk[5]]);*/ + /*for (int j = 0; j < rx_max_order*2; ++j) + { + const int k = ck.rx_nuk[i*rx_max_order*2+j]; + const int nu = ck.rx_nu[i*rx_max_order*2+j]; + if (k not_eq -1 and nu not_eq 0) + sumsmh += (nu * smh[k]); + }*/ + + eqk[i] = exp(fmin(sumsmh, exparg)); + + if (ck.rx_sumnu[i] not_eq 0) + eqk[i] *= pow(pfac,ck.rx_sumnu[i]); + //eqk[i] *= __powi(pfac,ck.rx_sumnu[i]); + + if (not(ck.rx_info[i] & rx_flag_irrev)) + rkr[i] = rkf[i] / fmax(eqk[i],small); + } + + //printf("%3d: %e, %e, %f\n", i, rkf[i], rkr[i], log(eqk[i])); + } + +} +template +void ckratt (const ValueType &T, ValueType smh[], ValueType eqk[], ValueType rkf[], ValueType rkr[], const CKData &ck, false_type) +{ + const int kk = ck.n_species; + const int ii = ck.n_reactions; + + const ValueType logT = log(T); + const ValueType invT = 1.0 / T; + const ValueType pfac = (PA / RU) / T; // (dyne / cm^2) / (erg / mol / K) / (K) + + // I. Temperature-dependent rates ... + + // S/R - H/RT ... only needed for equilibrium. + cksmh (T, smh, ck); + + assert (rx_max_order == 3); + + #pragma ivdep + for (int i = 0; i < ii; ++i) + { + // Basic Arrhenius rates: A * exp( logT * b - E_R / T) + rkf[i] = ck.rx_A[i] * exp(logT * ck.rx_b[i] - invT * ck.rx_E[i]); + } + + assert( ck.n_reversible_reactions == 0 ); + +/* // Irreversible reaction ... + for (int i = 0; i < ck.n_irreversible_reactions; ++i) + { + int j = ck.rx_irrev_idx[i]; + rkr[j] = 0.0; + eqk[j] = 0.0; + }*/ + + #pragma ivdep + for (int i = 0; i < ii; ++i) + { +#if 1 + if (ck.rx_info[i] & rx_flag_irrev) + { + // Irreversible reaction ... + rkr[i] = 0.0; + eqk[i] = 0.0; + } + else +#endif + { + // Equilibrium calc for reversible rate ... + + // Sum_k { nu_k * (S/R - H/RT)_k } + const int *nuk = &ck.rx_nuk[i*rx_max_order*2]; + const int *nu = &ck.rx_nu[i*rx_max_order*2]; + + ValueType sumsmh = (smh[nuk[0]] * (double)nu[0]); + if (nuk[1] not_eq -1) sumsmh += (smh[nuk[1]] * (double)nu[1]); + if (nuk[2] not_eq -1) sumsmh += (smh[nuk[2]] * (double)nu[2]); + sumsmh += (smh[nuk[3]] * (double)nu[3]); + if (nuk[4] not_eq -1) sumsmh += (smh[nuk[4]] * (double)nu[4]); + if (nuk[5] not_eq -1) sumsmh += (smh[nuk[5]] * (double)nu[5]); + + eqk[i] = exp(fmin(sumsmh, exparg)); + + if (ck.rx_sumnu[i] not_eq 0) + eqk[i] *= pow(pfac,ck.rx_sumnu[i]); + + if (not(ck.rx_info[i] & rx_flag_irrev)) + rkr[i] = rkf[i] / fmax(eqk[i],small); + } + } +} +void ckratc (const double &T, const double c[], double ctb[], double rkf[], double rkr[], const CKData &ck, true_type) +{ + const int kk = ck.n_species; + const int ii = ck.n_reactions; + + const double logT = log(T); +// const double invT = 1.0 / T; +// const double pfac = PA / (RU * T); // (dyne / cm^2) / (erg / mol / K) / (K) + + // II. Concentration-dependent rates ... + + //std::fill(ctb, ctb + ii, 1.0); + for (int i = 0; i < ii; ++i) + ctb[i] = 1.0; + + // Third-body reactions ... + if (ck.n_thdbdy > 0) + { + double _time0 = WallClock(); + + double ctot(0); + for (int k = 0; k < kk; ++k) + ctot += c[k]; + + //printf("ctot = %e\n", ctot); + + for (int n = 0; n < ck.n_thdbdy; ++n) + { + const int rxn_idx = ck.rx_thdbdy_idx[n]; + + ctb[rxn_idx] = ctot; + + // Add in the specific efficiencies ... + + for (int m = ck.rx_thdbdy_offset[n]; m < ck.rx_thdbdy_offset[n+1]; ++m) + { + const int k = ck.rx_thdbdy_spidx[m]; + ctb[rxn_idx] += (ck.rx_thdbdy_alpha[m] - 1.0) * c[k]; + } + //printf("%3d, %3d, %e\n", n, rxn_idx, ctb[rxn_idx]); + } + + if (do_profile) thdbdy_time += (WallClock() - _time0); + } + + // Fall-off pressure dependencies ... + if (ck.n_falloff > 0) + { + double _time0 = WallClock(); + + #pragma ivdep + for (int n = 0; n < ck.n_falloff; ++n) + { + const int rxn_idx = ck.rx_falloff_idx[n]; + + // Concentration of the third-body ... could be a specific species, too. + double cthb; + if (ck.rx_falloff_spidx[n] != -1) + { + cthb = ctb[rxn_idx]; + ctb[rxn_idx] = 1.0; + } + else + cthb = c[ ck.rx_falloff_spidx[n] ]; + + const double *fpar = &ck.rx_falloff_params[n*rx_max_falloff]; + + // Low-pressure limit rate ... + double rklow = fpar[0] * exp(fpar[1] * logT - fpar[2] / T); + + // Reduced pressure ... + double pr = rklow * cthb / rkf[rxn_idx]; + + // Correction ... k_infty (pr / (1+pr)) * F() + double p_cor; + + // Different F()'s ... + //if (ck.rx_info[rxn_idx] & rx_flag_falloff_sri) + //{ + // printf("SRI fall-off rxn not ready\n"); + // exit(-1); + //} + //else if (ck.rx_info[rxn_idx] & rx_flag_falloff_troe) + if (ck.rx_info[rxn_idx] & rx_flag_falloff_troe) + { + // 3-parameter Troe form ... + double Fcent = (1.0 - fpar[3]) * exp(-T / fpar[4]) + fpar[3] * exp(-T / fpar[5]); + + // Additional 4th (T**) parameter ... + if (ck.rx_info[rxn_idx] & rx_flag_falloff_troe4) + Fcent += exp(-fpar[6] / T); + //Fcent += exp(-fpar[6] * invT); + + double log_Fc = log10( fmax(Fcent,small) ); + double eta = 0.75 - 1.27 * log_Fc; + double log_pr = log10( fmax(pr,small) ); + double plus_c = log_pr - (0.4 + 0.67 * log_Fc); + double log_F = log_Fc / (1.0 + sqr(plus_c / (eta - 0.14 * plus_c))); + double Fc = exp10(log_F); + + p_cor = Fc * (pr / (1.0 + pr)); + } + else // Lindermann form + { + p_cor = pr / (1.0 + pr); + } + + rkf[rxn_idx] *= p_cor; + rkr[rxn_idx] *= p_cor; + //printf("%3d, %3d, %e, %e\n", n, rxn_idx, ck.rx_info[rxn_idx], p_cor, cthb); + } + + if (do_profile) falloff_time += (WallClock() - _time0); + } // fall-off's + + // II. Stoichiometry rates ... + + assert (rx_max_order == 3); + +#ifdef __MIC__ + #warning 'ivdep for Stoichiometric rates' + #pragma ivdep +#endif + for (int i = 0; i < ii; ++i) + { + const int *nu = &ck.rx_nu[i*rx_max_order*2]; + const int *nuk = &ck.rx_nuk[i*rx_max_order*2]; + + rkf[i] = rkf[i] * ctb[i] * pow( c[nuk[0]],-nu[0]); + rkr[i] = rkr[i] * ctb[i] * pow( c[nuk[3]], nu[3]); + //rkf[i] = rkf[i] * ctb[i] * __powu( c[nuk[0]],-nu[0]); + //rkr[i] = rkr[i] * ctb[i] * __powu( c[nuk[3]], nu[3]); + if (nuk[1] not_eq -1) + { + // rkf[i] = rkf[i] * __powu( c[nuk[1]],-nu[1]); + //if (nuk[2] not_eq -1) rkf[i] = rkf[i] * __powu( c[nuk[2]],-nu[2]); + rkf[i] = rkf[i] * pow( c[nuk[1]],-nu[1]); + if (nuk[2] not_eq -1) rkf[i] = rkf[i] * pow( c[nuk[2]],-nu[2]); + } + + if (nuk[4] not_eq -1) + { + // rkr[i] = rkr[i] * __powu( c[nuk[4]], nu[4]); + //if (nuk[5] not_eq -1) rkr[i] = rkr[i] * __powu( c[nuk[5]], nu[5]); + rkr[i] = rkr[i] * pow( c[nuk[4]], nu[4]); + if (nuk[5] not_eq -1) rkr[i] = rkr[i] * pow( c[nuk[5]], nu[5]); + } + + //printf("%3d, %e, %e, %e\n", i, rkf[i], rkr[i], rkf[i]-rkr[i]); + } +} +template +void ckratc (const ValueType &T, const ValueType c[], ValueType ctb[], ValueType rkf[], ValueType rkr[], const CKData &ck, false_type) +{ + const int kk = ck.n_species; + const int ii = ck.n_reactions; + + const ValueType logT = log(T); + + // II. Concentration-dependent rates ... + + for (int i = 0; i < ii; ++i) + ctb[i] = 1.0; + + // Third-body reactions ... + if (ck.n_thdbdy > 0) + { + double _time0 = WallClock(); + + ValueType ctot(0.0); + for (int k = 0; k < kk; ++k) + ctot += c[k]; + + for (int n = 0; n < ck.n_thdbdy; ++n) + { + const int rxn_idx = ck.rx_thdbdy_idx[n]; + + ctb[rxn_idx] = ctot; + + // Add in the specific efficiencies ... + + for (int m = ck.rx_thdbdy_offset[n]; m < ck.rx_thdbdy_offset[n+1]; ++m) + { + const int k = ck.rx_thdbdy_spidx[m]; + ctb[rxn_idx] += c[k] * (ck.rx_thdbdy_alpha[m] - 1.0); + } + } + + if (do_profile) thdbdy_time += (WallClock() - _time0); + } + + // Fall-off pressure dependencies ... + if (ck.n_falloff > 0) + { + double _time0 = WallClock(); + + #pragma ivdep + for (int n = 0; n < ck.n_falloff; ++n) + { + const int rxn_idx = ck.rx_falloff_idx[n]; + + // Concentration of the third-body ... could be a specific species, too. + ValueType cthb; + if (ck.rx_falloff_spidx[n] != -1) + { + cthb = ctb[rxn_idx]; + ctb[rxn_idx] = 1.0; + } + else + cthb = c[ ck.rx_falloff_spidx[n] ]; + + const double *fpar = &ck.rx_falloff_params[n*rx_max_falloff]; + + // Low-pressure limit rate ... + ValueType rklow = fpar[0] * exp(logT * fpar[1] - fpar[2] / T); + + // Reduced pressure ... + ValueType pr = rklow * cthb / rkf[rxn_idx]; + + // Correction ... k_infty (pr / (1+pr)) * F() + ValueType p_cor; + + // Different F()'s ... + //if (ck.rx_info[rxn_idx] & rx_flag_falloff_sri) + //{ + // printf("SRI fall-off rxn not ready\n"); + // exit(-1); + //} + //else if (ck.rx_info[rxn_idx] & rx_flag_falloff_troe) + if (ck.rx_info[rxn_idx] & rx_flag_falloff_troe) + { + // 3-parameter Troe form ... + ValueType Fcent = (1.0 - fpar[3]) * exp(-T / fpar[4]) + fpar[3] * exp(-T / fpar[5]); + + // Additional 4th (T**) parameter ... + if (ck.rx_info[rxn_idx] & rx_flag_falloff_troe4) + Fcent += exp(-fpar[6] / T); + //Fcent += exp(-fpar[6] * invT); + + ValueType log_Fc = log10( fmax(Fcent,small) ); + ValueType eta = 0.75 - log_Fc * 1.27; + ValueType log_pr = log10( fmax(pr,small) ); + ValueType plus_c = log_pr - (0.4 + 0.67 * log_Fc); + ValueType log_F = log_Fc / (1.0 + sqr(plus_c / (eta - 0.14 * plus_c))); + ValueType Fc = exp10(log_F); + + p_cor = Fc * (pr / (pr + 1.0)); + } + else // Lindermann form + { + p_cor = pr / (pr + 1.0); + } + + rkf[rxn_idx] *= p_cor; + rkr[rxn_idx] *= p_cor; + //printf("%3d, %3d, %e, %e\n", n, rxn_idx, ck.rx_info[rxn_idx], p_cor, cthb); + } + + if (do_profile) falloff_time += (WallClock() - _time0); + } // fall-off's + + // II. Stoichiometry rates ... + + assert (rx_max_order == 3); + + for (int i = 0; i < ii; ++i) + { + const int *nu = &ck.rx_nu[i*rx_max_order*2]; + const int *nuk = &ck.rx_nuk[i*rx_max_order*2]; + + rkf[i] *= ctb[i]; + rkr[i] *= ctb[i]; + + rkf[i] *= pow( c[nuk[0]],-nu[0]); + if (nuk[1] not_eq -1) { rkf[i] *= pow( c[nuk[1]],-nu[1]); + if (nuk[2] not_eq -1) rkf[i] *= pow( c[nuk[2]],-nu[2]); + } + + rkr[i] *= pow( c[nuk[3]], nu[3]); + if (nuk[4] not_eq -1) { rkr[i] *= pow( c[nuk[4]], nu[4]); + if (nuk[5] not_eq -1) rkr[i] *= pow( c[nuk[5]], nu[5]); + } + } +} + + +void ckwyp (const double& p, const double& T, double y[], double wdot[], const CKData& ck, int _lenrwk = 0, double *_rwk = NULL) +{ + double _time_start = WallClock(); + + const int kk = ck.n_species; + const int ii = ck.n_reactions; + + const int lenrwk = kk + 4*ii; +#if 0 +#ifdef _OPENMP +#warning 'using thread-private allocation for ckwyp scratch' + std::vector _rwk(lenrwk); + double *rwk = &_rwk[0]; +#else + assert(not(lenrwk > ck.rwk.size())); + double *rwk = const_cast< double* >(&ck.rwk[0]); +#endif +#else + std::vector _vtmp; + double *rwk; + if (_rwk == NULL) + { + printf("allocated temp space in ckwyp\n"); + _vtmp.resize(lenrwk); + rwk = &_vtmp[0]; + } + else + { + assert(_lenrwk >= lenrwk); + rwk = _rwk; + } +#endif + +// std::vector _c(kk); +// std::vector _rkf(ii); +// std::vector _rkr(ii); +// std::vector _ctb(ii); +// std::vector _eqk(ii); + +// double *smh = &_c[0]; +// double *ctb = &_ctb[0]; +// double *eqk = ctb; +// double *rkf = &_rkf[0]; +// double *rkr = &_rkr[0]; + double *rkf = rwk; + double *rkr = rkf + ii; + double *ctb = rkr + ii; + double *c = ctb + ii; + double *smh = c; + double *eqk = ctb; + + // Compute temperature-dependent forward/reverse rates ... mol / cm^3 / s + double _time0 = WallClock(); + details::ckratt (T, smh, eqk, rkf, rkr, ck, details::true_type()); + if (do_profile) ckratt_time += (WallClock() - _time0); + + // Convert to molar concentrations ... mol / cm^3 + ckytcp (p, T, y, c, ck); + + // Compute concentration-dependent forward/reverse rates ... mol / cm^3 / s + double _time1 = WallClock(); + details::ckratc (T, c, ctb, rkf, rkr, ck, details::true_type()); + if (do_profile) ckratc_time += (WallClock() - _time1); + + // Compute species net production rates ... mol / cm^3 / s + + //std::fill(wdot, wdot + kk, 0.0); + for (int k = 0; k < kk; ++k) + wdot[k] = 0.0; + +#if 0 + for (int n = 0; n < rx_max_order*2; ++n) + { + for (int i = 0; i < ii; ++i) + { + const double rop = rkf[i] - rkr[i]; + const int nu = ck.rx_nu[i*rx_max_order*2+n]; + const int k = ck.rx_nuk[i*rx_max_order*2+n]; + if (k not_eq -1) + wdot[k] += (rkf[i] - rkr[i])*nu; + } + } +#else + for (int i = 0; i < ii; ++i) + { + const double rop = rkf[i] - rkr[i]; + + const int *nu = &ck.rx_nu[i*rx_max_order*2]; + const int *nuk = &ck.rx_nuk[i*rx_max_order*2]; + + /*if (nuk[0] not_eq -1 and nu[0]) wdot[nuk[0]] += (nu[0] * rop); + if (nuk[1] not_eq -1 and nu[1]) wdot[nuk[1]] += (nu[1] * rop); + if (nuk[2] not_eq -1 and nu[2]) wdot[nuk[2]] += (nu[2] * rop); + if (nuk[3] not_eq -1 and nu[3]) wdot[nuk[3]] += (nu[3] * rop); + if (nuk[4] not_eq -1 and nu[4]) wdot[nuk[4]] += (nu[4] * rop); + if (nuk[5] not_eq -1 and nu[5]) wdot[nuk[5]] += (nu[5] * rop);*/ + + wdot[nuk[0]] += (rop * nu[0]); + if (nuk[1] not_eq -1) { wdot[nuk[1]] += (rop * nu[1]); + if (nuk[2] not_eq -1) wdot[nuk[2]] += (rop * nu[2]); + } + + wdot[nuk[3]] += (rop * nu[3]); + if (nuk[4] not_eq -1) { wdot[nuk[4]] += (rop * nu[4]); + if (nuk[5] not_eq -1) wdot[nuk[5]] += (rop * nu[5]); + } + } +#endif + + if (do_profile) ckwyp_time += (WallClock() - _time_start); + +#if 0 + { + FILE *fp = fopen("ckrat.bin","w"); + assert(not(fp == NULL)); + fwrite(&ck.n_reactions, sizeof(int), 1, fp); + fwrite(&rkf[0], sizeof(double), ck.n_reactions, fp); + fwrite(&rkr[0], sizeof(double), ck.n_reactions, fp); + fwrite(&wdot[0], sizeof(double), ck.n_species, fp); + fclose(fp); + } +#endif +} + +} // end namespace details + +template +void ckwyp (const ValueType& p, const ValueType& T, ValueType y[], ValueType wdot[], const CKData& ck, ValueType *tmp = NULL) +{ + double _time_start = WallClock(); + + const int kk = ck.n_species; + const int ii = ck.n_reactions; + + const int lenrwk = kk + 4*ii; + std::vector v_tmp; + ValueType *rwk; + + if (tmp == NULL) + { + printf("allocated temp space in ckwyp\n"); + v_tmp.resize(lenrwk); + rwk = &v_tmp[0]; + } + else + { + //assert(_lenrwk >= lenrwk); + rwk = tmp; + } + + ValueType *rkf = rwk; + ValueType *rkr = rkf + ii; + ValueType *ctb = rkr + ii; + ValueType *c = ctb + ii; + ValueType *smh = c; + ValueType *eqk = ctb; + + // Compute temperature-dependent forward/reverse rates ... mol / cm^3 / s + double _time0 = WallClock(); + //details::ckratt (T, smh, eqk, rkf, rkr, ck, details::false_type()); + details::ckratt (T, smh, eqk, rkf, rkr, ck, typename details::is_scalar::type()); + if (do_profile) ckratt_time += (WallClock() - _time0); + + // Convert to molar concentrations ... mol / cm^3 + ckytcp (p, T, y, c, ck); + + // Compute concentration-dependent forward/reverse rates ... mol / cm^3 / s + double _time1 = WallClock(); + details::ckratc (T, c, ctb, rkf, rkr, ck, typename details::is_scalar::type()); + if (do_profile) ckratc_time += (WallClock() - _time1); + + // Compute species net production rates ... mol / cm^3 / s + + for (int k = 0; k < kk; ++k) + wdot[k] = 0.0; + +#if 0 + for (int n = 0; n < rx_max_order*2; ++n) + { + for (int i = 0; i < ii; ++i) + { + const double rop = rkf[i] - rkr[i]; + const int nu = ck.rx_nu[i*rx_max_order*2+n]; + const int k = ck.rx_nuk[i*rx_max_order*2+n]; + if (k not_eq -1) + wdot[k] += (rkf[i] - rkr[i])*nu; + } + } +#else + for (int i = 0; i < ii; ++i) + { + const ValueType rop = rkf[i] - rkr[i]; + + const int *nu = &ck.rx_nu[i*rx_max_order*2]; + const int *nuk = &ck.rx_nuk[i*rx_max_order*2]; + + /*if (nuk[0] not_eq -1 and nu[0]) wdot[nuk[0]] += (nu[0] * rop); + if (nuk[1] not_eq -1 and nu[1]) wdot[nuk[1]] += (nu[1] * rop); + if (nuk[2] not_eq -1 and nu[2]) wdot[nuk[2]] += (nu[2] * rop); + if (nuk[3] not_eq -1 and nu[3]) wdot[nuk[3]] += (nu[3] * rop); + if (nuk[4] not_eq -1 and nu[4]) wdot[nuk[4]] += (nu[4] * rop); + if (nuk[5] not_eq -1 and nu[5]) wdot[nuk[5]] += (nu[5] * rop);*/ + + wdot[nuk[0]] += (rop * (double)nu[0]); + if (nuk[1] not_eq -1) { wdot[nuk[1]] += (rop * (double)nu[1]); + if (nuk[2] not_eq -1) wdot[nuk[2]] += (rop * (double)nu[2]); + } + + wdot[nuk[3]] += (rop * (double)nu[3]); + if (nuk[4] not_eq -1) { wdot[nuk[4]] += (rop * (double)nu[4]); + if (nuk[5] not_eq -1) wdot[nuk[5]] += (rop * (double)nu[5]); + } + } +#endif + + if (do_profile) ckwyp_time += (WallClock() - _time_start); +} + +template +void _solve_temp (const double &h, double &T, double y[], const CKData& ck, const double dTtol = 1.0e-04) +{ + //const double ttol = 1.0e-9; // tolerance for temp O(10^3) + //const double htol = 1.0e-3; // absolute error tolerance for h O(10^10) +// const double tol = 1.0e-10; + const int max_iters = 20; + +// const double htol = 0; //h * tol; +// const double ttol = tol; //* T; + + bool converged(0); + + ++num_temp_solves; + + // Get initial values at T ... + double h_new = (solve_enthalpy) ? ckhbms(T, y, ck) : ckubms(T, y, ck); + double cp_new = (solve_enthalpy) ? ckcpbs(T, y, ck) : ckcvbs(T, y, ck); + + for (int niters = 0; niters < max_iters && not(converged); ++niters) + { + ++num_temp_iters; + + // current h (or u) and cp (or cv) + double h_old = h_new; + double cp_old = cp_new; + + assert(cp_old > small); + + // correction ... + double dT = (h - h_old) / cp_old; + + // update state ... + T += dT; + h_new = (solve_enthalpy) ? ckhbms(T, y, ck) : ckubms(T, y, ck); + cp_new = (solve_enthalpy) ? ckcpbs(T, y, ck) : ckcvbs(T, y, ck); + + // error test ... + double h_err = fabs(h - h_new); // absolute error + double h_nrm = h_err / fmax(h,cp_new*dTtol); // relative error + + if (fabs(dT) < dTtol or h_nrm < 1.0e-5*dTtol) converged = true; + //} + //else + // converged = true; + + //printf("n=%d, h_err=%e, dT=%e, T=%f\n", niters, h_err, dT, T); + } + + if (not(converged)) + { + fprintf(stderr,"newton iteration for temperatured failed\n"); + exit(-1); + } +} + +// Compute temperature given mixture enthalpy and mass fraction ... +void ckthy (const double &h, double &T, double y[], const CKData& ck) +{ + _solve_temp (h, T, y, ck, 1.0e-4); +} +// Compute temperature given mixture internal energy and mass fraction ... +void cktuy (const double &u, double &T, double y[], const CKData& ck) +{ + _solve_temp (u, T, y, ck, 1.0e-4); +} + +} // namespace CK + +#endif // ifdef diff --git a/opencl/ck_driver.cl b/opencl/ck_driver.cl new file mode 100644 index 0000000..2467ce6 --- /dev/null +++ b/opencl/ck_driver.cl @@ -0,0 +1,2854 @@ +//#include + +#if defined(__Alignment) && (__Alignment > 0) +__global char *align_pointer (__global void *vptr, size_t type_size) +{ + type_size = max(type_size, (size_t)__Alignment); + __global char *ptr = (__global char *) vptr; + size_t offset = ((size_t)ptr) % type_size; + if (offset) + ptr += (type_size - offset); + + return ptr; +} +#endif + +#if 1 +#warning 'Skipping ck_driver' +#else +void __kernel +__attribute__((reqd_work_group_size(__blockSize, 1, 1))) +ck_driver (const double p, + const double T, + __global const double *u, + __global double *udot, + __ckdata_attr const ckdata_t *ck, + __global double *rwk, + const int num_evals) +{ + const int tid = get_global_id(0); +// const int gid = get_group_id(0); +// const int blockSize = get_local_size(0); // == __blockSize +// const int num_threads = get_global_size(0); + + const int kk = ck->n_species; + const int neq = kk+1; + const int lenrwk = ck_lenrwk(ck); + + // Thread-local pointers ... + //__global double *my_rwk = rwk + gid*(__getIndex(lenrwk+2*neq)) + get_local_id(0);//tid; +// if (__arrayStride == 1) my_rwk = rwk + tid*(__getIndex(lenrwk+2*neq)); +#if defined(__Alignment) && (__Alignment > 0) + rwk = (__global double *) align_pointer(rwk, sizeof(double)); +#endif + __global double *my_rwk = rwk + + (tid / __arrayStride) * (__getIndex(lenrwk+2*neq)) + + (tid % __arrayStride); + __global double *my_u = my_rwk + (__getIndex(lenrwk)); + __global double *my_udot = my_u + (__getIndex(neq)); + + for (int i = get_global_id(0); i < num_evals; i += get_global_size(0)) + { + const double T0 = T + (1000.*i) / num_evals; + + for (int k = 0; k < neq; ++k) + my_u[__getIndex(k)] = u[ k ]; + + ckrhs (p, T0, my_u, my_udot, ck, my_rwk); + //ckwyp (p, T0, my_u, my_udot, ck, my_rwk); + //ckhms (T0, my_udot, ck); + //ckytcp (p, T0, my_u, my_udot, ck); + + //my_udot[__getIndex(kk)] = ckcpbs (T0, my_u, ck); + //my_udot[__getIndex(0)] = ckrhoy (p, T0, my_u, ck); + + for (int k = 0; k < neq; ++k) + udot[ neq*i + k ] = my_udot[__getIndex(k)]; + } +} +#endif + +#define __STRINGIFY(__x) #__x +#define STRINGIFY(__x) __STRINGIFY(__x) +#define __PASTE(a,b) a ## b +#define PASTE(a,b) __PASTE(a,b) + +#ifndef __ValueSize + #define __ValueSize 1 +#endif + +#if (__ValueSize > 1)// && defined(__OPENCL_VERSION__) + #define __ValueType PASTE(double, __ValueSize) + #define __IntType PASTE(int, __ValueSize) + #define __MaskType PASTE(long, __ValueSize) +#else + #define __ValueType double + #define __IntType int + #define __MaskType int +#endif + +#define FUNC_SIZE(__a) PASTE( __a, PASTE(__, __ValueSize) ) +#define FUNC_TYPE(__a) PASTE( __a, PASTE(__, __ValueType) ) + +#ifdef __ckobj_name__ + #define __ckobj__ (__ckobj_name__) +#else + #define __ckobj__ (*ck) +#endif + +#if 1 + #pragma message "__ValueSize = " STRINGIFY(__ValueSize) + #pragma message "__ValueType = " STRINGIFY(__ValueType) + #pragma message "__MaskType = " STRINGIFY(__MaskType) + #pragma message "__ckobj__ = " STRINGIFY(__ckobj__) + //#pragma message "FUNC_TYPE(func) = " FUNC_TYPE("func") +#endif + +inline __ValueType FUNC_TYPE(__fast_powu) (__ValueType p, unsigned q) +{ + if (q == 0) return 1.0; + else if (q == 1) return p; + else if (q == 2) return p*p; + else if (q == 3) return p*p*p; + else if (q == 4) return p*p*p*p; + else + { + // q^p -> (q^(p/2))^2 ... recursively takes log(q) ops + __ValueType r = 1; + while (q) + { + if (q % 2) //is_odd(q)) // odd power ... + { + r *= p; + --q; + } + else + { + p *= p; // square the base ... + q /= 2; // drop the power by two ... + } + } + return r; + } +} +// p^q where q is an integral +inline __ValueType FUNC_TYPE(__fast_powi) (__ValueType p, int q) +{ +#if (__ValueSize == 1) + if (p == 0.0) + { + if (q == 0) + return 1.0; + //else if (q < 0) + // return std::numeric_limits::infinity(); + else + return 0.0; + } +#endif + if (q > 0) return FUNC_TYPE(__fast_powu)(p,q); + else if (q < 0) return FUNC_TYPE(__fast_powu)(1.0/p,(unsigned int)(-q)); + else return 1.0; +} + +//inline double pow(const double &a, const double &b) { return std::pow(a,b); } +inline __ValueType FUNC_TYPE(__powi)(const __ValueType a, const int b) { return FUNC_TYPE(__fast_powi)(a,b); } +inline __ValueType FUNC_TYPE(__powu)(const __ValueType a, const unsigned int b) { return FUNC_TYPE(__fast_powu)(a,b); } + +inline __ValueType FUNC_TYPE(__sqr) (const __ValueType p) { return (p*p); } + +inline __ValueType FUNC_TYPE(compute_H_RT) (const int k, const __ValueType T, __ckdata_attr const ckdata_t* ck) +{ + #define __equ(__a) (__a[0] + __a[5] / T + T * (__a[1] / 2.0 + T * (__a[2] / 3.0 + T * (__a[3] / 4.0 + T * __a[4] / 5.0)))) + +#if (__ValueSize > 1) + return select(__equ((__ckobj__.th_alo[k])), __equ((__ckobj__.th_ahi[k])), isgreater(T, __ckobj__.th_tmid[k])); +#else + return isgreater(T, __ckobj__.th_tmid[k]) ? __equ((__ckobj__.th_ahi[k])) : __equ((__ckobj__.th_alo[k])); +#endif + + #undef __equ +} +inline __ValueType FUNC_TYPE(compute_Cp_R) (const int k, const __ValueType T, __ckdata_attr const ckdata_t *ck) +{ + // Cp / R = Sum_(i=1)^(5){ a_i * T^(i-1) } + + //return a[0] + T * (a[1] + T * (a[2] + T * (a[3] + T * a[4]))); + #define __equ(__a) ( __a[0] + T * (__a[1] + T * (__a[2] + T * (__a[3] + T * __a[4]))) ) + +#if (__ValueSize > 1) + return select(__equ((__ckobj__.th_alo[k])), __equ((__ckobj__.th_ahi[k])), isgreater(T, __ckobj__.th_tmid[k])); +#else + return isgreater(T, __ckobj__.th_tmid[k]) ? __equ((__ckobj__.th_ahi[k])) : __equ((__ckobj__.th_alo[k])); +#endif + + #undef __equ +} +// Species S/R - H/RT ... special function. +inline void FUNC_TYPE(cksmh) (const __ValueType T, + const __ValueType logT, + __global __ValueType *restrict smh, + __ckdata_attr const ckdata_t *ck) +{ + const __ValueType logTm1 = logT - 1.; + const __ValueType invT = 1. / T; + const __ValueType T1 = T / 2.; + const __ValueType T2 = T*T / 6.; + const __ValueType T3 = T*T*T / 12.; + const __ValueType T4 = T*T*T*T / 20.; + + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < __ckobj__.n_species; ++k) + { + #define __equ(__a) ( __a[0] * logTm1 + T1 * __a[1] + T2 * __a[2] + T3 * __a[3] + T4 * __a[4] - __a[5] * invT + __a[6] ) + +#if (VectorSize > 1) + smh[__getIndex(k)] = select(__equ((__ckobj__.th_alo[k])), __equ((__ckobj__.th_ahi[k])), isgreater(T, __ckobj__.th_tmid[k])); +#else + smh[__getIndex(k)] = isgreater(T, __ckobj__.th_tmid[k]) ? __equ((__ckobj__.th_ahi[k])) : __equ((__ckobj__.th_alo[k])); +#endif + + #undef __equ + } +} +inline void FUNC_TYPE(ckhms) (const __ValueType T, __global __ValueType *restrict h, __ckdata_attr const ckdata_t *ck) +{ + const __ValueType RUT = __RU__ * T; + + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < __ckobj__.n_species; ++k) + { + __ValueType h_k = FUNC_TYPE(compute_H_RT)(k, T, ck); + h_k *= (RUT / __ckobj__.sp_mwt[k]); + + h[__getIndex(k)] = h_k; + } +} +// Mean molecular weight given mass fractions ... g / mol +inline __ValueType FUNC_TYPE(ckmmwy) (__global const __ValueType y[], __ckdata_attr const ckdata_t *ck) +{ + // = 1 / Sum_k { y_k / w_k } + __ValueType sumyow = 0.0; + for (int k = 0; k < __ckobj__.n_species; ++k) + sumyow += (y[__getIndex(k)] / __ckobj__.sp_mwt[k]); + + return 1.0 / sumyow; +} +// Mixture density given pressure, temperature and mass fractions ... g / cm^3 +inline __ValueType FUNC_TYPE(ckrhoy) (const __ValueType p, const __ValueType T, __global const __ValueType y[], __ckdata_attr const ckdata_t *ck) +{ + __ValueType mean_mwt = FUNC_TYPE(ckmmwy)(y, ck); + + // rho = p / ( * T) = p / (RU / * T) + + //return p / (T * RU / mean_mwt); + mean_mwt *= p; + mean_mwt /= T; + mean_mwt /= __RU__; + + return mean_mwt; +} +// Mixture Cp in mass units given mass fractions and temperature ... erg / (g * k) +inline __ValueType FUNC_TYPE(ckcpbs) (const __ValueType T, __global const __ValueType y[], __ckdata_attr const ckdata_t *ck) +{ + __ValueType cp_mix = 0.; + + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < __ckobj__.n_species; ++k) + { + __ValueType cp_k = FUNC_TYPE(compute_Cp_R)(k, T, ck); + cp_k *= (__RU__ / __ckobj__.sp_mwt[k]); + cp_k *= y[__getIndex(k)]; + cp_mix += cp_k; + //cp_mix += (y[k] * cp_k); + } + + return cp_mix; +} +// Compute the molar concentration given p/T/y_k +inline void FUNC_TYPE(ckytcp) (const __ValueType p, const __ValueType T, __global const __ValueType *restrict y, __global __ValueType *restrict c, __ckdata_attr const ckdata_t *ck) +{ + // [c]_k = rho * y_k / w_k + const __ValueType rho = FUNC_TYPE(ckrhoy) (p, T, y, ck); + + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < __ckobj__.n_species; ++k) + { + //c[k] = rho * y[k] / __ckobj__.sp_mwt[k]; + __ValueType c_k = rho * y[__getIndex(k)] / __ckobj__.sp_mwt[k]; + c[__getIndex(k)] = c_k; + } +} + +// Compute temperature-dependent molar forward/reverse reaction rates +// ... utility function ... +inline void FUNC_TYPE(ckratt_) (const __ValueType T, + __global __ValueType *restrict smh, + __global __ValueType *restrict eqk, + __global __ValueType *restrict rkf, + __global __ValueType *restrict rkr, + __ckdata_attr const ckdata_t *ck) +{ + const int kk = __ckobj__.n_species; + const int ii = __ckobj__.n_reactions; + + const __ValueType logT = log(T); + const __ValueType invT = 1.0 / T; + const __ValueType pfac = __PA__ / (__RU__ * T); // (dyne / cm^2) / (erg / mol / K) / (K) + + // I. Temperature-dependent rates ... + + // S/R - H/RT ... only needed for equilibrium. + FUNC_TYPE(cksmh) (T, logT, smh, ck); + + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int i = 0; i < ii; ++i) + { + // Basic Arrhenius rates: A * exp( logT * b - E_R / T) + rkf[__getIndex(i)] = __ckobj__.rx_A[i] * exp(__ckobj__.rx_b[i] * logT - __ckobj__.rx_E[i] * invT); + } + + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int i = 0; i < ii; ++i) + { + // Irreversible reaction ... + if (__is_enabled(__ckobj__.rx_info[i], __rx_flag_irrev)) + { + rkr[__getIndex(i)] = 0.0; + //eqk[i] = 0.0; + } + // Reversible parameters ... + else if (__is_enabled(__ckobj__.rx_info[i], __rx_flag_rparams)) + { + rkr[__getIndex(i)] = __ckobj__.rx_rev_A[i] * exp(__ckobj__.rx_rev_b[i] * logT - __ckobj__.rx_rev_E[i] * invT); + //eqk[i] = rkf[i] / rkr[i]; + } + // Use equilibrium for reversible rate ... + else + { + // Sum_k { nu_k * (S/R - H/RT)_k } + + #define __nu (__ckobj__.rx_nu[i]) + #define __nuk (__ckobj__.rx_nuk[i]) + + __ValueType sumsmh = (__nu[0] * smh[__getIndex(__nuk[0])]); + if (__nuk[1] != -1) sumsmh += (__nu[1] * smh[__getIndex(__nuk[1])]); + if (__nuk[2] != -1) sumsmh += (__nu[2] * smh[__getIndex(__nuk[2])]); + sumsmh += (__nu[3] * smh[__getIndex(__nuk[3])]); + if (__nuk[4] != -1) sumsmh += (__nu[4] * smh[__getIndex(__nuk[4])]); + if (__nuk[5] != -1) sumsmh += (__nu[5] * smh[__getIndex(__nuk[5])]); + + #undef __nu + #undef __nuk + + __ValueType eqk_ = exp(fmin(sumsmh, __exparg__)); + + if (__ckobj__.rx_sumnu[i] != 0) + eqk_ *= FUNC_TYPE(__powi)(pfac,__ckobj__.rx_sumnu[i]); + + rkr[__getIndex(i)] = rkf[__getIndex(i)] / fmax(eqk_,__small__); + } + } +} +inline void FUNC_TYPE(ckratc_) (const __ValueType T, + __global const __ValueType *restrict c, + __global __ValueType *restrict ctb, + __global __ValueType *restrict rkf, + __global __ValueType *restrict rkr, + __ckdata_attr const ckdata_t *ck) +{ + const int kk = __ckobj__.n_species; + const int ii = __ckobj__.n_reactions; + + const __ValueType logT = log(T); + const __ValueType invT = 1.0 / T; + + // II. Concentration-dependent rates ... + + for (int i = 0; i < ii; ++i) + ctb[__getIndex(i)] = 1.0; + + // Third-body reactions ... + if (__ckobj__.n_thdbdy > 0) + { + __ValueType ctot = 0.0; + for (int k = 0; k < kk; ++k) + ctot += c[__getIndex(k)]; + + for (int n = 0; n < __ckobj__.n_thdbdy; ++n) + { + const int rxn_idx = __ckobj__.rx_thdbdy_idx[n]; + + ctb[__getIndex(rxn_idx)] = ctot; + + // Add in the specific efficiencies ... + + for (int m = __ckobj__.rx_thdbdy_offset[n]; m < __ckobj__.rx_thdbdy_offset[n+1]; ++m) + { + const int k = __ckobj__.rx_thdbdy_spidx[m]; + ctb[__getIndex(rxn_idx)] += (__ckobj__.rx_thdbdy_alpha[m] - 1.0) * c[__getIndex(k)]; + } + } + } + + // Fall-off pressure dependencies ... + if (__ckobj__.n_falloff > 0) + { + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int n = 0; n < __ckobj__.n_falloff; ++n) + { + const int rxn_idx = __ckobj__.rx_falloff_idx[n]; + + // Concentration of the third-body ... could be a specific species, too. + __ValueType cthb; + if (__ckobj__.rx_falloff_spidx[n] != -1) + { + cthb = ctb[__getIndex(rxn_idx)]; + ctb[__getIndex(rxn_idx)] = 1.0; + } + else + cthb = c[ __getIndex( __ckobj__.rx_falloff_spidx[n] ) ]; + + #define __fpar (__ckobj__.rx_falloff_params[n]) + + // Low-pressure limit rate ... + __ValueType rklow = __fpar[0] * exp(__fpar[1] * logT - __fpar[2] * invT); + + // Reduced pressure ... + __ValueType pr = rklow * cthb / rkf[__getIndex(rxn_idx)]; + + // Correction ... k_infty (pr / (1+pr)) * F() + __ValueType p_cor; + + // Different F()'s ... + //if (__ckobj__.rx_info[rxn_idx] & __rx_flag_falloff_sri) + //{ + // printf("SRI fall-off rxn not ready\n"); + // exit(-1); + //} + //else if (__ckobj__.rx_info[rxn_idx] & __rx_flag_falloff_troe) + if (__is_enabled(__ckobj__.rx_info[rxn_idx], __rx_flag_falloff_troe)) + { + // 3-parameter Troe form ... + __ValueType Fcent = (1.0 - __fpar[3]) * exp(-T / __fpar[4]) + __fpar[3] * exp(-T / __fpar[5]); + + // Additional 4th (T**) parameter ... + if (__is_enabled(__ckobj__.rx_info[rxn_idx], __rx_flag_falloff_troe4)) + Fcent += exp(-__fpar[6] * invT); + + __ValueType log_Fc = log10( fmax(Fcent,__small__) ); + __ValueType eta = 0.75 - 1.27 * log_Fc; + __ValueType log_pr = log10( fmax(pr,__small__) ); + __ValueType plus_c = log_pr - (0.4 + 0.67 * log_Fc); + __ValueType log_F = log_Fc / (1.0 + FUNC_TYPE(__sqr)(plus_c / (eta - 0.14 * plus_c))); + __ValueType Fc = exp10(log_F); + + p_cor = Fc * (pr / (1.0 + pr)); + } + else // Lindermann form + { + p_cor = pr / (1.0 + pr); + } + + #undef __fpar + + rkf[__getIndex(rxn_idx)] *= p_cor; + rkr[__getIndex(rxn_idx)] *= p_cor; + //printf("%3d, %3d, %e, %e\n", n, rxn_idx, __ckobj__.rx_info[rxn_idx], p_cor, cthb); + } + + } // fall-off's + + // II. Stoichiometry rates ... + +//#ifdef __MIC__ +// #warning 'ivdep for Stoichiometric rates' + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif +//#endif + for (int i = 0; i < ii; ++i) + { + #define __nu (__ckobj__.rx_nu[i]) + #define __nuk (__ckobj__.rx_nuk[i]) + + __ValueType rkf_ = rkf[__getIndex(i)] * ctb[__getIndex(i)]; + __ValueType rkr_ = rkr[__getIndex(i)] * ctb[__getIndex(i)]; + + rkf_ *= FUNC_TYPE(__powu)( c[__getIndex(__nuk[0])],-__nu[0]); + if (__nuk[1] != -1) { rkf_ *= FUNC_TYPE(__powu)( c[__getIndex(__nuk[1])],-__nu[1]); + if (__nuk[2] != -1) rkf_ *= FUNC_TYPE(__powu)( c[__getIndex(__nuk[2])],-__nu[2]); + } + + rkr_ *= FUNC_TYPE(__powu)( c[__getIndex(__nuk[3])], __nu[3]); + if (__nuk[4] != -1) { rkr_ *= FUNC_TYPE(__powu)( c[__getIndex(__nuk[4])], __nu[4]); + if (__nuk[5] != -1) rkr_ *= FUNC_TYPE(__powu)( c[__getIndex(__nuk[5])], __nu[5]); + } + + #undef __nu + #undef __nuk + + rkf[__getIndex(i)] = rkf_; + rkr[__getIndex(i)] = rkr_; + } +} + +void FUNC_TYPE(ckwyp) (const __ValueType p, + const __ValueType T, + __global const __ValueType *restrict y, + __global __ValueType *restrict wdot, + __ckdata_attr const ckdata_t *ck, + __global __ValueType rwk[]) +{ + const int kk = __ckobj__.n_species; + const int ii = __ckobj__.n_reactions; + + __global __ValueType *rkf = rwk; + __global __ValueType *rkr = rkf + __getIndex(ii); + __global __ValueType *ctb = rkr + __getIndex(ii); + __global __ValueType *c = ctb + __getIndex(ii); + __global __ValueType *smh = c; + //__ValueType * restrict eqk = ctb; + + // Compute temperature-dependent forward/reverse rates ... mol / cm^3 / s + //ckratt_ (T, smh, eqk, rkf, rkr, ck); + FUNC_TYPE(ckratt_) (T, smh, 0, rkf, rkr, ck); + + // Convert to molar concentrations ... mol / cm^3 + FUNC_TYPE(ckytcp) (p, T, y, c, ck); + + // Compute concentration-dependent forward/reverse rates ... mol / cm^3 / s + FUNC_TYPE(ckratc_) (T, c, ctb, rkf, rkr, ck); + + // Compute species net production rates ... mol / cm^3 / s + + for (int k = 0; k < kk; ++k) + wdot[__getIndex(k)] = 0.0; + + for (int i = 0; i < ii; ++i) + { + const __ValueType rop = rkf[__getIndex(i)] - rkr[__getIndex(i)]; + + #define __nu (__ckobj__.rx_nu[i]) + #define __nuk (__ckobj__.rx_nuk[i]) + + wdot[__getIndex(__nuk[0])] += (rop * __nu[0]); + if (__nuk[1] != -1) { wdot[__getIndex(__nuk[1])] += (rop * __nu[1]); + if (__nuk[2] != -1) wdot[__getIndex(__nuk[2])] += (rop * __nu[2]); + } + + wdot[__getIndex(__nuk[3])] += (rop * __nu[3]); + if (__nuk[4] != -1) { wdot[__getIndex(__nuk[4])] += (rop * __nu[4]); + if (__nuk[5] != -1) wdot[__getIndex(__nuk[5])] += (rop * __nu[5]); + } + + #undef __nu + #undef __nuk + } +} +// Meta-function to compute RHS for constant-pressure reaction system +void FUNC_TYPE(ckrhs) (const __ValueType p, + const __ValueType T, + __global const __ValueType y[], + __global __ValueType ydot[], + __ckdata_attr const ckdata_t *ck, + __global __ValueType rwk[]) +{ + const int kk = __ckobj__.n_species; + + /* Compute molar reaction rate. (mol / (s*cm^3) */ + FUNC_TYPE(ckwyp) (p, T, y, ydot, ck, rwk); + + /* Compute mixture Cp (ergs / gm*K) */ + const __ValueType cp_mix = FUNC_TYPE(ckcpbs)(T, y, ck); + + /* Compute species enthalpy (ergs / K) */ + FUNC_TYPE(ckhms)(T, rwk, ck); + + /* Extract the molecular weights of the species ... this could just be a pointer. */ + const __ValueType rho = FUNC_TYPE(ckrhoy)(p, T, y, ck); + + __ValueType Tdot = 0.0; + for (int k = 0; k < kk; ++k) + { + /* Convert from molar to mass units. */ + //ydot[__getIndex(k)] *= __ckobj__.sp_mwt[k]; + //ydot[__getIndex(k)] /= rho; + ydot[__getIndex(k)] *= (__ckobj__.sp_mwt[k] / rho); + + /* Sum up the net enthalpy change. */ + Tdot -= (rwk[__getIndex(k)] * ydot[__getIndex(k)]); + } + + ydot[__getIndex(kk)] = Tdot / cp_mix; + + return; +} + +#if 0 +void FUNC_SIZE(dcopy_vector_to_scalar) (__global double *dest, __private double *src, const int stride, const int len) +{ +#if (__ValueSize == 1) + *dest = *src; +#else + dest[ stride*( 0) ] = (*src).s0; + if (( 1) < len) dest[ stride*( 1) ] = (*src).s1; +#if (__ValueSize > 2) + if (( 2) < len) dest[ stride*( 2) ] = (*src).s2; + if (( 3) < len) dest[ stride*( 3) ] = (*src).s3; +#if (__ValueSize > 4) + if (( 4) < len) dest[ stride*( 4) ] = (*src).s4; + if (( 5) < len) dest[ stride*( 5) ] = (*src).s5; + if (( 6) < len) dest[ stride*( 6) ] = (*src).s6; + if (( 7) < len) dest[ stride*( 7) ] = (*src).s7; +#if (__ValueSize > 8) + if (( 8) < len) dest[ stride*( 8) ] = (*src).s8; + if (( 9) < len) dest[ stride*( 9) ] = (*src).s9; + if (( 10) < len) dest[ stride*( 10) ] = (*src).sA; + if (( 11) < len) dest[ stride*( 11) ] = (*src).sB; + if (( 12) < len) dest[ stride*( 12) ] = (*src).sC; + if (( 13) < len) dest[ stride*( 13) ] = (*src).sD; + if (( 14) < len) dest[ stride*( 14) ] = (*src).sE; + if (( 15) < len) dest[ stride*( 15) ] = (*src).sF; +#endif +#endif +#endif +#endif +} +#endif + +#if 1 +#warning 'Skipping ck_driver_vec' +#else +void __kernel +//__attribute__((vec_type_hint(__ValueType))) +__attribute__((reqd_work_group_size(__blockSize, 1, 1))) +ck_driver_vec (const double p, + const double T, + __global const double *u, + __global double *udot, + __ckdata_attr const ckdata_t *ck, + __global __ValueType *rwk, + const int num_evals) +{ + const int tid = get_global_id(0); +// const int gid = get_group_id(0); +// const int blockSize = get_local_size(0); // == __blockSize +// const int num_threads = get_global_size(0); + + const int kk = __ckobj__.n_species; + const int neq = kk+1; + const int lenrwk = ck_lenrwk(ck); + + // Thread-local pointers ... +#if defined(__Alignment) && (__Alignment > 0) + rwk = (__global __ValueType *) align_pointer(rwk, sizeof(__ValueType)); +#endif + __global __ValueType *my_rwk = rwk + + ((tid / __arrayStride) * (__getIndex(lenrwk+2*neq)) + (tid % __arrayStride)); + __global __ValueType *my_u = my_rwk + (__getIndex(lenrwk)); + __global __ValueType *my_udot = my_u + (__getIndex(neq)); + + const int nelems = vec_step(__ValueType); + + for (int i = nelems * get_global_id(0); i < num_evals; i += nelems * get_global_size(0)) + { + //for (int k = 0; k < nelems; ++k) + // my_u[__getIndex(k)] = T + (100.*(i+k)) / num_evals; + + __ValueType p0 = p; + +#if (__ValueSize == 1) + __ValueType T0 = 0; +#elif (__ValueSize == 2) + __ValueType T0 = {0,1}; +#elif (__ValueSize == 4) + __ValueType T0 = {0,1,2,3}; +#elif (__ValueSize == 8) + __ValueType T0 = {0,1,2,3,4,5,6,7}; +#elif (__ValueSize == 16) + __ValueType T0 = {0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15}; +#endif + + T0 = T + (1000. * (i + T0)) / num_evals; + + for (int k = 0; k < neq; ++k) + my_u[__getIndex(k)] = (__ValueType)u[ k ]; + + //FUNC_TYPE(ckhms) (T0, my_udot, ck); + //my_udot[__getIndex(0)] = FUNC_TYPE(ckrhoy) (p0, T0, my_u, ck); + //FUNC_TYPE(ckwyp) (p0, T0, my_u, my_udot, ck, my_rwk); + FUNC_TYPE(ckrhs) (p0, T0, my_u, my_udot, ck, my_rwk); + + for (int k = 0; k < neq; ++k) + { +#if (__ValueSize == 1) + udot[ neq*(i) + k ] = my_udot[__getIndex(k)]; +#else + udot[ neq*(i+ 0) + k ] = my_udot[__getIndex(k)].s0; + if ((i+ 1) 2) + if ((i+ 2) 4) + if ((i+ 4) 8) + if ((i+ 8) 0) + rwk = (__global __ValueType *) align_pointer(rwk, sizeof(__ValueType)); +#endif + __global __ValueType *my_rwk = rwk + + ((tid / __arrayStride) * (__getIndex(lenrwk+2*neq)) + (tid % __arrayStride)); + __global __ValueType *my_u = my_rwk + (__getIndex(lenrwk)); + __global __ValueType *my_udot = my_u + (__getIndex(neq)); + + const int nelems = vec_step(__ValueType); + + for (int i = nelems * get_global_id(0); i < num_evals; i += nelems * get_global_size(0)) + { + __ValueType my_p, my_T; + //__ValueType my_p = (__ValueType) p[i]; + //__ValueType my_T = (__ValueType) T[i]; +#if (__ValueSize == 1) + my_p = p[i]; my_T = T[i]; +#else + { my_p.s0 = p[i ]; my_T.s0 = T[i ]; } + if ((i+ 1) 2) + if ((i+ 2) 4) + if ((i+ 4) 8) + if ((i+ 8) 2) + if ((i+ 2) 4) + if ((i+ 4) 8) + if ((i+ 8)p, y[neq-1], y, ydot, user_data->ck, user_data->rwk); + FUNC_TYPE(ckrhs) (user_data->p, y[__getIndex(neq-1)], y, ydot, user_data->ck, user_data->rwk); + + return 0; +} + +typedef struct //_rk_callback_s +{ + double p; + __global double *rwk; + + __ckdata_attr const ckdata_t *ck; +} +cklib_callback_t; +int cklib_callback (const int neq, const double time, __global double y[], __global double ydot[], __private void *vptr) +{ + cklib_callback_t *user_data = (cklib_callback_t *) vptr; + + ckrhs (user_data->p, y[__getIndex(neq-1)], y, ydot, user_data->ck, user_data->rwk); + + return 0; +} + +// Single-step function +int FUNC_TYPE(rkf45) (const int neq, const __ValueType h, __global __ValueType* y, __global __ValueType* y_out, __global __ValueType* rwk, __private void *user_data) +{ + #define c20 ( 0.25) + #define c21 ( 0.25) + #define c30 ( 0.375) + #define c31 ( 0.09375) + #define c32 ( 0.28125) + #define c40 ( 0.92307692307692) + #define c41 ( 0.87938097405553) + #define c42 (-3.2771961766045) + #define c43 ( 3.3208921256258) + #define c51 ( 2.0324074074074) + #define c52 (-8.0) + #define c53 ( 7.1734892787524) + #define c54 (-0.20589668615984) + #define c60 ( 0.5) + #define c61 (-0.2962962962963) + #define c62 ( 2.0) + #define c63 (-1.3816764132554) + #define c64 ( 0.45297270955166) + #define c65 (-0.275) + #define a1 ( 0.11574074074074) + #define a2 ( 0.0) + #define a3 ( 0.54892787524366) + #define a4 ( 0.5353313840156) + #define a5 (-0.2) + #define b1 ( 0.11851851851852) + #define b2 ( 0.0) + #define b3 ( 0.51898635477583) + #define b4 ( 0.50613149034201) + #define b5 (-0.18) + #define b6 ( 0.036363636363636) +/* const double c20 = 0.25, + c21 = 0.25, + c30 = 0.375, + c31 = 0.09375, + c32 = 0.28125, + c40 = 0.92307692307692, + c41 = 0.87938097405553, + c42 =-3.2771961766045, + c43 = 3.3208921256258, + c51 = 2.0324074074074, + c52 =-8.0, + c53 = 7.1734892787524, + c54 =-0.20589668615984, + c60 = 0.5, + c61 =-0.2962962962963, + c62 = 2.0, + c63 =-1.3816764132554, + c64 = 0.45297270955166, + c65 =-0.275, + a1 = 0.11574074074074, + a2 = 0.0, + a3 = 0.54892787524366, + a4 = 0.5353313840156, + a5 =-0.2, + b1 = 0.11851851851852, + b2 = 0.0, + b3 = 0.51898635477583, + b4 = 0.50613149034201, + b5 =-0.18, + b6 = 0.036363636363636;*/ + + // local dependent variables (5 total) + __global __ValueType* f1 = rwk ; + __global __ValueType* f2 = rwk + neq ; + __global __ValueType* f3 = rwk + 2*neq ; + __global __ValueType* f4 = rwk + 3*neq ; + __global __ValueType* f5 = rwk + 4*neq ; + __global __ValueType* f6 = rwk + 5*neq ; + __global __ValueType* ytmp = rwk + 6*neq ; + + // 1) + FUNC_TYPE(cklib_callback)(neq, 0.0, y, f1, user_data); + + for (int k = 0; k < neq; k++) + { + //f1[k] = h * ydot[k]; + f1[__getIndex(k)] *= h; + ytmp[__getIndex(k)] = y[__getIndex(k)] + c21 * f1[__getIndex(k)]; + } + + // 2) + FUNC_TYPE(cklib_callback)(neq, 0.0, ytmp, f2, user_data); + + for (int k = 0; k < neq; k++) + { + //f2[k] = h * ydot[k]; + f2[__getIndex(k)] *= h; + ytmp[__getIndex(k)] = y[__getIndex(k)] + c31 * f1[__getIndex(k)] + c32 * f2[__getIndex(k)]; + } + + // 3) + FUNC_TYPE(cklib_callback)(neq, 0.0, ytmp, f3, user_data); + + for (int k = 0; k < neq; k++) { + //f3[k] = h * ydot[k]; + f3[__getIndex(k)] *= h; + ytmp[__getIndex(k)] = y[__getIndex(k)] + c41 * f1[__getIndex(k)] + c42 * f2[__getIndex(k)] + c43 * f3[__getIndex(k)]; + } + + // 4) + FUNC_TYPE(cklib_callback)(neq, 0.0, ytmp, f4, user_data); + + for (int k = 0; k < neq; k++) { + //f4[k] = h * ydot[k]; + f4[__getIndex(k)] *= h; + ytmp[__getIndex(k)] = y[__getIndex(k)] + c51 * f1[__getIndex(k)] + c52 * f2[__getIndex(k)] + c53 * f3[__getIndex(k)] + c54 * f4[__getIndex(k)]; + } + + // 5) + FUNC_TYPE(cklib_callback)(neq, 0.0, ytmp, f5, user_data); + + for (int k = 0; k < neq; k++) { + //f5[k] = h * ydot[k]; + f5[__getIndex(k)] *= h; + ytmp[__getIndex(k)] = y[__getIndex(k)] + c61*f1[__getIndex(k)] + c62*f2[__getIndex(k)] + c63*f3[__getIndex(k)] + c64*f4[__getIndex(k)] + c65*f5[__getIndex(k)]; + } + + // 6) + FUNC_TYPE(cklib_callback)(neq, 0.0, ytmp, f6, user_data); + + for (int k = 0; k < neq; k++) + { + //const T f6 = h * ydot[k]; + f6[__getIndex(k)] *= h; + + // 5th-order RK value. + const __ValueType r5 = b1*f1[__getIndex(k)] + b3*f3[__getIndex(k)] + b4*f4[__getIndex(k)] + b5*f5[__getIndex(k)] + b6*f6[__getIndex(k)]; + + // 4th-order RK residual. + const __ValueType r4 = a1*f1[__getIndex(k)] + a3*f3[__getIndex(k)] + a4*f4[__getIndex(k)] + a5*f5[__getIndex(k)]; + + // Trucation error: difference between 4th and 5th-order RK values. + rwk[__getIndex(k)] = fabs(r5 - r4); + + // Update solution. + y_out[__getIndex(k)] = y[__getIndex(k)] + r5; // Local extrapolation + } + + return RK_SUCCESS; + + #undef c20 + #undef c21 + #undef c30 + #undef c31 + #undef c32 + #undef c40 + #undef c41 + #undef c42 + #undef c43 + #undef c51 + #undef c52 + #undef c53 + #undef c54 + #undef c60 + #undef c61 + #undef c62 + #undef c63 + #undef c64 + #undef c65 + #undef a1 + #undef a2 + #undef a3 + #undef a4 + #undef a5 + #undef b1 + #undef b2 + #undef b3 + #undef b4 + #undef b5 + #undef b6 +} + +__ValueType FUNC_TYPE(rk_wnorm) (__global const rk_t *rk, __global const __ValueType *x, __global const __ValueType *y) +{ + const int neq = rk->neq; + __ValueType sum = 0; + for (int k = 0; k < neq; k++) + { + __ValueType ewt = (rk->s_rtol * fabs(y[__getIndex(k)])) + rk->s_atol; + __ValueType prod = x[__getIndex(k)] / ewt; + sum += (prod*prod); + } + + return sqrt(sum / (__ValueType)neq); +} + +#ifndef __any + #if (__ValueSize == 1) + #define __any(__val) (__val) + #else + #define __any(__val) (any(__val)) + #endif +#endif +#ifndef __all + #if (__ValueSize == 1) + #define __all(__val) (__val) + #else + #define __all(__val) (all(__val)) + #endif +#endif +#ifndef __select + #if (__ValueSize == 1) + #define __select(__is_false, __is_true, __cmp) ( (__cmp) ? (__is_true) : (__is_false) ) + #else + #define __select(__is_false, __is_true, __cmp) (select((__is_false), (__is_true), (__cmp))) + #endif +#endif +#ifndef __not + #define __not(__val) ( !(__val) ) +#endif + +// Scalar helper functions for the pivot operation -- need a Vector version here. +#if (__ValueSize == 1) + #define __read_from(__src, __lane, __dest) { (__dest) = (__src); } + #define __write_to(__src, __lane, __dest) { (__dest) = (__src); } +#elif (__ValueSize == 2) + #define __read_from(__src, __lane, __dest) \ + { \ + if ((__lane) == 0) (__dest) = (__src).s0; \ + else if ((__lane) == 1) (__dest) = (__src).s1; \ + } + #define __write_to(__src, __lane, __dest) \ + { \ + if ((__lane) == 0) (__dest).s0 = (__src); \ + else if ((__lane) == 1) (__dest).s1 = (__src); \ + } +#elif (__ValueSize == 3) + #define __read_from(__src, __lane, __dest) \ + { \ + if ((__lane) == 0) (__dest) = (__src).s0; \ + else if ((__lane) == 1) (__dest) = (__src).s1; \ + else if ((__lane) == 2) (__dest) = (__src).s2; \ + } + #define __write_to(__src, __lane, __dest) \ + { \ + if ((__lane) == 0) (__dest).s0 = (__src); \ + else if ((__lane) == 1) (__dest).s1 = (__src); \ + else if ((__lane) == 2) (__dest).s2 = (__src); \ + } +#elif (__ValueSize == 4) + #define __read_from(__src, __lane, __dest) \ + { \ + if ((__lane) == 0) (__dest) = (__src).s0; \ + else if ((__lane) == 1) (__dest) = (__src).s1; \ + else if ((__lane) == 2) (__dest) = (__src).s2; \ + else if ((__lane) == 3) (__dest) = (__src).s3; \ + } + #define __write_to(__src, __lane, __dest) \ + { \ + if ((__lane) == 0) (__dest).s0 = (__src); \ + else if ((__lane) == 1) (__dest).s1 = (__src); \ + else if ((__lane) == 2) (__dest).s2 = (__src); \ + else if ((__lane) == 3) (__dest).s3 = (__src); \ + } +#elif (__ValueSize == 8) + #define __read_from(__src, __lane, __dest) \ + { \ + if ((__lane) == 0) (__dest) = (__src).s0; \ + else if ((__lane) == 1) (__dest) = (__src).s1; \ + else if ((__lane) == 2) (__dest) = (__src).s2; \ + else if ((__lane) == 3) (__dest) = (__src).s3; \ + else if ((__lane) == 4) (__dest) = (__src).s4; \ + else if ((__lane) == 5) (__dest) = (__src).s5; \ + else if ((__lane) == 6) (__dest) = (__src).s6; \ + else if ((__lane) == 7) (__dest) = (__src).s7; \ + } + #define __write_to(__src, __lane, __dest) \ + { \ + if ((__lane) == 0) (__dest).s0 = (__src); \ + else if ((__lane) == 1) (__dest).s1 = (__src); \ + else if ((__lane) == 2) (__dest).s2 = (__src); \ + else if ((__lane) == 3) (__dest).s3 = (__src); \ + else if ((__lane) == 4) (__dest).s4 = (__src); \ + else if ((__lane) == 5) (__dest).s5 = (__src); \ + else if ((__lane) == 6) (__dest).s6 = (__src); \ + else if ((__lane) == 7) (__dest).s7 = (__src); \ + } +#elif (__ValueSize == 16) + #define __read_from(__src, __lane, __dest) \ + { \ + if ((__lane) == 0) (__dest) = (__src).s0; \ + else if ((__lane) == 1) (__dest) = (__src).s1; \ + else if ((__lane) == 2) (__dest) = (__src).s2; \ + else if ((__lane) == 3) (__dest) = (__src).s3; \ + else if ((__lane) == 4) (__dest) = (__src).s4; \ + else if ((__lane) == 5) (__dest) = (__src).s5; \ + else if ((__lane) == 6) (__dest) = (__src).s6; \ + else if ((__lane) == 7) (__dest) = (__src).s7; \ + else if ((__lane) == 8) (__dest) = (__src).s8; \ + else if ((__lane) == 9) (__dest) = (__src).s9; \ + else if ((__lane) == 10) (__dest) = (__src).sA; \ + else if ((__lane) == 11) (__dest) = (__src).sB; \ + else if ((__lane) == 12) (__dest) = (__src).sC; \ + else if ((__lane) == 13) (__dest) = (__src).sD; \ + else if ((__lane) == 14) (__dest) = (__src).sE; \ + else if ((__lane) == 15) (__dest) = (__src).sF; \ + } + #define __write_to(__src, __lane, __dest) \ + { \ + if ((__lane) == 0) (__dest).s0 = (__src); \ + else if ((__lane) == 1) (__dest).s1 = (__src); \ + else if ((__lane) == 2) (__dest).s2 = (__src); \ + else if ((__lane) == 3) (__dest).s3 = (__src); \ + else if ((__lane) == 4) (__dest).s4 = (__src); \ + else if ((__lane) == 5) (__dest).s5 = (__src); \ + else if ((__lane) == 6) (__dest).s6 = (__src); \ + else if ((__lane) == 7) (__dest).s7 = (__src); \ + else if ((__lane) == 8) (__dest).s8 = (__src); \ + else if ((__lane) == 9) (__dest).s9 = (__src); \ + else if ((__lane) == 10) (__dest).sA = (__src); \ + else if ((__lane) == 11) (__dest).sB = (__src); \ + else if ((__lane) == 12) (__dest).sC = (__src); \ + else if ((__lane) == 13) (__dest).sD = (__src); \ + else if ((__lane) == 14) (__dest).sE = (__src); \ + else if ((__lane) == 15) (__dest).sF = (__src); \ + } +#endif + +#if (__ValueSize == 1) + #define __vload(__offset, __ptr) ( *(__ptr) ) +#else + #define __vload(__offset, __ptr) ( PASTE(vload,__ValueSize)((__offset), (__ptr)) ) +#endif + + +int FUNC_TYPE(rk_hin) (__global const rk_t *rk, const __ValueType t, __ValueType *h0, __global __ValueType* y, __global __ValueType *rwk, __private void *user_data) +//int FUNC_TYPE(rk_hin) (const int neq, const double h_min, const double h_max, const __ValueType t, __ValueType *h0, __global __ValueType* y, __global __ValueType *rwk, __private void *user_data) +{ + const int neq = rk->neq; + + __global __ValueType *ydot = rwk; + __global __ValueType *y1 = ydot + neq; + __global __ValueType *ydot1 = y1 + neq; + + double hlb = rk->h_min; + double hub = rk->h_max; + //double hlb = h_min; + //double hub = h_max; + + // Alread done ... + __MaskType done = isgreaterequal(*h0, rk->h_min); + //__MaskType done = isgreaterequal(*h0, h_min); + + __ValueType hg = sqrt(hlb*hub); + + if (hub < hlb) + { + *h0 = __select(hg, *h0, done); + + return RK_SUCCESS; + } + + //if (hub < hlb) + //{ + // *h0 = hg; + // return RK_SUCCESS; + //} + + // Start iteration to find solution to ... {WRMS norm of (h0^2 y'' / 2)} = 1 + + __MaskType hnew_is_ok = 0; + __ValueType hnew = hg; + const int miters = 10; + int iter = 0; + int ierr = RK_SUCCESS; + + // compute ydot at t=t0 + FUNC_TYPE(cklib_callback)(neq, 0.0, y, ydot, user_data); + + while(1) + { + // Estimate y'' with finite-difference ... + //double t1 = hg; + + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < neq; k++) + y1[__getIndex(k)] = y[__getIndex(k)] + hg * ydot[__getIndex(k)]; + + // compute y' at t1 + FUNC_TYPE(cklib_callback) (neq, 0.0, y1, ydot1, user_data); + + // Compute WRMS norm of y'' + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < neq; k++) + y1[__getIndex(k)] = (ydot1[__getIndex(k)] - ydot[__getIndex(k)]) / hg; + + __ValueType yddnrm = FUNC_TYPE(rk_wnorm) (rk, y1, y); + + //std::cout << "iter " << iter << " hg " << hg << " y'' " << yddnrm << std::endl; + //std::cout << "ydot " << ydot[neq-1] << std::endl; + + // should we accept this? + //if (hnew_is_ok || iter == miters) + //{ + // hnew = hg; + // //if (iter == miters) fprintf(stderr, "ERROR_HIN_MAX_ITERS\n"); + // ierr = (hnew_is_ok) ? RK_SUCCESS : RK_HIN_MAX_ITERS; + // break; + //} + hnew = __select(hnew, hg, hnew_is_ok | (iter == miters)); + + if (__all(hnew_is_ok) || (iter == miters)) + break; + + // Get the new value of h ... + //hnew = (yddnrm*hub*hub > 2.0) ? sqrt(2.0 / yddnrm) : sqrt(hg * hub); + { + __MaskType test = isgreater( yddnrm*hub*hub, 2.0); + hnew = __select ( sqrt(hg * hub), sqrt(2.0 / yddnrm), test); + } + + // test the stopping conditions. + __ValueType hrat = hnew / hg; + + // Accept this value ... the bias factor should bring it within range. + //if ( (hrat > 0.5) && (hrat < 2.0) ) + // hnew_is_ok = 1; + hnew_is_ok = isgreater(hrat, 0.5) & isless(hrat, 2.0); + + // If y'' is still bad after a few iterations, just accept h and give up. + //if ( (iter > 1) && (hrat > 2.0) ) { + // hnew = hg; + // hnew_is_ok = 1; + //} + if (iter > 1) + { + hnew_is_ok = isgreater(hrat, 2.0); + hnew = __select (hnew, hg, hnew_is_ok); + } + + //printf("iter=%d, yddnrw=%e, hnew=%e, hlb=%e, hub=%e\n", iter, yddnrm, hnew, hlb, hub); + + hg = hnew; + iter ++; + } + + // bound and bias estimate + *h0 = hnew * 0.5; + *h0 = fmax(*h0, hlb); + *h0 = fmin(*h0, hub); + + //printf("h0=%e, hlb=%e, hub=%e\n", h0, hlb, hub); + + return ierr; +} +typedef struct +{ + int niters; + __MaskType nsteps; +} +FUNC_SIZE(rk_counters_t); + +int FUNC_TYPE(rk_solve) (__global const rk_t *rk, __ValueType *tcur, __ValueType *hcur, __private FUNC_SIZE(rk_counters_t) *counters, __global __ValueType y[], __global __ValueType rwk[], __private void *user_data) +{ + const int neq = rk->neq; + + int ierr = RK_SUCCESS; + + //printf("h = %e %e %e\n", *hnext, rk->h_min, rk->h_max); + // Estimate the initial step size ... + { + __MaskType test = isless(*hcur, rk->h_min); + if (__any(test)) + { + ierr = FUNC_TYPE(rk_hin) (rk, *tcur, hcur, y, rwk, user_data); + //ierr = FUNC_TYPE(rk_hin) (rk->neq, rk->h_min, rk->h_max, *tcur, hcur, y, rwk, user_data); + //if (ierr != RK_SUCCESS) + // return ierr; + } +/*#if (__ValueSize == 1) + printf("hin = %e %e %e\n", *hcur, rk->h_min, rk->h_max); +#else + printf("hin = %v"STRINGIFY(__ValueSize)"e %e %e\n", *hcur, rk->h_min, rk->h_max); +#endif*/ + } + + #define t (*tcur) + #define h (*hcur) + #define iter (counters->niters) + #define nst (counters->nsteps) + + nst = 0; + iter = 0; + + __MaskType done = isless(fabs(t - rk->t_stop), rk->t_round); + + while (__any(__not(done))) + { + __global __ValueType *ytmp = rwk + neq*7; + + // Take a trial step over h_cur ... + FUNC_TYPE(rkf45) (neq, h, y, ytmp, rwk, user_data); + + __ValueType herr = fmax(1.0e-20, FUNC_TYPE(rk_wnorm) (rk, rwk, y)); + + // Is there error acceptable? + __MaskType accept = islessequal(herr, 1.0); + accept |= islessequal(h, rk->h_min); + accept &= __not(done); + + // update solution ... + if (__any(accept)) + { + t = __select (t, t + h , accept); + nst = __select (nst, nst + 1, accept); + + for (int k = 0; k < neq; k++) + y[__getIndex(k)] = __select(y[__getIndex(k)], ytmp[__getIndex(k)], accept); + + done = isless( fabs(t - rk->t_stop), rk->t_round); + } + + __ValueType fact = sqrt( sqrt(1.0 / herr) ) * (0.840896415); + + // Restrict the rate of change in dt + fact = fmax(fact, 1.0 / rk->adaption_limit); + fact = fmin(fact, rk->adaption_limit); + +#if 0 + if (iter % 100 == 0) + { + #if (__ValueSize == 1) + printf("iter = %d: accept=%d, done=%d t=%e, fact=%f %f %e\n", iter, accept, done, t, fact, y[neq-1], h); + #else + printf("iter = %d: accept=%v"STRINGIFY(__ValueSize)"d, done=%v"STRINGIFY(__ValueSize)"d t=%v"STRINGIFY(__ValueSize)"e, fact=%v"STRINGIFY(__ValueSize)"f %v"STRINGIFY(__ValueSize)"f %v"STRINGIFY(__ValueSize)"e\n", iter, accept, done, t, fact, y[neq-1], h); + #endif + } +#endif + + // Apply grow/shrink factor for next step. + h = __select(h * fact, h, done); + + // Limit based on the upper/lower bounds + h = fmin(h, rk->h_max); + h = fmax(h, rk->h_min); + + // Stretch the final step if we're really close and we didn't just fail ... + h = __select(h, rk->t_stop - t, accept & isless(fabs((t + h) - rk->t_stop), rk->h_min)); + + // Don't overshoot the final time ... + h = __select(h, rk->t_stop - t, __not(done) & isgreater((t + h), rk->t_stop)); + + ++iter; + if (rk->max_iters && iter > rk->max_iters) { + ierr = RK_TOO_MUCH_WORK; + //printf("(iter > max_iters)\n"); + break; + } + } + + return ierr; + + #undef t + #undef h + #undef iter + #undef nst +} + +//#if 1 +#ifdef __EnableQueue +#warning 'Skipping rk_driver kernel' +#else + +void __kernel +__attribute__((reqd_work_group_size(__blockSize, 1, 1))) +rk_driver (const double p, + __global const double *u_in, + __global double *u_out, + __ckdata_attr const ckdata_t *ck, + __global const rk_t *rk, + //__global int *iwk, + __global double *rwk, + __global rk_counters_t *rk_counters, + const int numProblems) +{ + const int tid = get_global_id(0); + + const int kk = __ckobj__.n_species; + const int neq = kk+1; + const int lenrwk_ck = ck_lenrwk(ck); + const int lenrwk_rk = rk_lenrwk(rk); +// const int leniwk_rk = rk_leniwk(rk); + + // Thread-local pointers ... + __global double *my_rwk = rwk + + ((tid / __arrayStride) * (__getIndex(lenrwk_ck + lenrwk_rk + neq)) + (tid % __arrayStride)); + __global double *my_rwk_rk = my_rwk + (__getIndex(lenrwk_ck)); + __global double *my_u = my_rwk_rk + (__getIndex(lenrwk_rk)); +// __global int *my_iwk_rk = iwk + +// ((tid / __arrayStride) * (__getIndex(leniwk_rk)) + (tid % __arrayStride)); + + __private cklib_callback_t my_callback = { .p = p, .rwk = my_rwk, .ck = ck }; + __private rk_counters_t my_counters; + + for (int i = get_global_id(0); i < numProblems; i += get_global_size(0)) + { + for (int k = 0; k < neq; ++k) + my_u[__getIndex(k)] = u_in[i*neq+ k ]; + + //for (int k = 0; k < neq; ++k) + // printf("u0[%d] = %e\n", k, my_u[__getIndex(k)]); + //printf("T0[%d] = %e\n", i, my_u[__getIndex(kk)]); + + double t = 0, h = 0;//1e-6; + + int rkerr = rk_solve (rk, &t, &h, &my_counters, my_u, my_rwk_rk, (void *)0, &my_callback); + + //for (int k = 0; k < neq; ++k) + // printf("u1[%d] = %e %d %d\n", k, my_u[__getIndex(k)], my_counters.nsteps, my_counters.niters); + //printf("T1[%d] = %e %d %d\n", i, my_u[__getIndex(kk)], my_counters.nsteps, my_counters.niters); + + for (int k = 0; k < neq; ++k) + { + u_out[ neq*(i ) + k ] = my_u[__getIndex(k)]; + } + + rk_counters[i].niters = my_counters.niters; + rk_counters[i].nsteps = my_counters.nsteps; + if (rkerr != RK_SUCCESS) + rk_counters[i].niters = rkerr; + } +} +#endif + +#ifndef __EnableQueue +#warning 'Skipping rk_driver_queue kernel' +#else + +void __kernel +__attribute__((reqd_work_group_size(__blockSize, 1, 1))) +rk_driver_queue (const double p, + __global const double *u_in, + __global double *u_out, + __ckdata_attr const ckdata_t *ck, + __global const rk_t *rk, + //__global int *iwk, + __global double *rwk, + __global rk_counters_t *rk_counters, + const int numProblems, + __global int *problemCounter) +{ + const int tid = get_global_id(0); + + const int kk = __ckobj__.n_species; + const int neq = kk+1; + const int lenrwk_ck = ck_lenrwk(ck); + const int lenrwk_rk = rk_lenrwk(rk); +// const int leniwk_rk = rk_leniwk(rk); + + // Thread-local pointers ... + __global double *my_rwk = rwk + + ((tid / __arrayStride) * (__getIndex(lenrwk_ck + lenrwk_rk + neq)) + (tid % __arrayStride)); + __global double *my_rwk_rk = my_rwk + (__getIndex(lenrwk_ck)); + __global double *my_u = my_rwk_rk + (__getIndex(lenrwk_rk)); +// __global int *my_iwk_rk = iwk + +// ((tid / __arrayStride) * (__getIndex(leniwk_rk)) + (tid % __arrayStride)); + + __private cklib_callback_t my_callback = { .p = p, .rwk = my_rwk, .ck = ck }; + __private rk_counters_t my_counters; + + __private int problem_idx; + + // Initial problem set and global counter. + problem_idx = get_global_id(0); + + if (get_local_id(0) == 0) + atomic_add( problemCounter, get_local_size(0)); + + barrier(CLK_GLOBAL_MEM_FENCE); + + //while ((problem_idx = atomic_inc(problemCounter)) < numProblems) + while (problem_idx < numProblems) + { + for (int k = 0; k < neq; ++k) + my_u[__getIndex(k)] = u_in[problem_idx*neq+ k ]; + + //for (int k = 0; k < neq; ++k) + // printf("u0[%d] = %e\n", k, my_u[__getIndex(k)]); + //printf("T0[%d] = %e\n", i, my_u[__getIndex(kk)]); + + double t = 0, h = 0;//1e-6; + + int rkerr = rk_solve (rk, &t, &h, &my_counters, my_u, my_rwk_rk, (void *)0, &my_callback); + + //for (int k = 0; k < neq; ++k) + // printf("u1[%d] = %e %d %d\n", k, my_u[__getIndex(k)], my_counters.nsteps, my_counters.niters); + //printf("T1[%d] = %e %d %d\n", i, my_u[__getIndex(kk)], my_counters.nsteps, my_counters.niters); + + for (int k = 0; k < neq; ++k) + { + u_out[ neq*(problem_idx ) + k ] = my_u[__getIndex(k)]; + } + + rk_counters[problem_idx].niters = my_counters.niters; + rk_counters[problem_idx].nsteps = my_counters.nsteps; + if (rkerr != RK_SUCCESS) + rk_counters[problem_idx].niters = rkerr; + + // Get a new problem atomically. + problem_idx = atomic_inc(problemCounter); + } +} +#endif + +//#if 1 +#ifdef __EnableQueue +#warning 'Skipping rk_driver_vec kernel' +#else + +void __kernel +//__attribute__((vec_type_hint(__ValueType))) +__attribute__((reqd_work_group_size(__blockSize, 1, 1))) +rk_driver_vec (const double p, + __global const double *u_in, + __global double *u_out, + __ckdata_attr const ckdata_t *ck, + __global const rk_t *rk, + __global __ValueType *rwk, + __global rk_counters_t *rk_counters, + const int numProblems) +{ + const int tid = get_global_id(0); + + const int kk = __ckobj__.n_species; + const int neq = kk+1; + const int lenrwk_ck = ck_lenrwk(ck); + const int lenrwk_rk = rk_lenrwk(rk); + + // Thread-local pointers ... + __global __ValueType *my_rwk = rwk + + ((tid / __arrayStride) * (__getIndex(lenrwk_ck + lenrwk_rk + neq)) + (tid % __arrayStride)); + __global __ValueType *my_rwk_rk = my_rwk + (__getIndex(lenrwk_ck)); + __global __ValueType *my_u = my_rwk_rk + (__getIndex(lenrwk_rk)); + + const int nelems = vec_step(__ValueType); + + //__private FUNC_SIZE(cklib_callback_t) my_callback = { .p = p, .rwk = my_rwk, .ck = ck }; + __private FUNC_SIZE(cklib_callback_t) my_callback; {my_callback.p = p; my_callback.rwk = my_rwk; my_callback.ck = ck;} + __private FUNC_SIZE(rk_counters_t) my_counters; + + for (int i = nelems * get_global_id(0); i < numProblems; i += nelems * get_global_size(0)) + { + //for (int k = 0; k < neq; ++k) + // my_u[__getIndex(k)] = u_in[i*neq+ k ]; + for (int k = 0; k < neq; ++k) + { + for (int lane = 0; lane < __ValueSize; ++lane) + { + const int problem_id = min(i + lane, numProblems-1); + //if (problem_id < numProblems) + __write_to(u_in[problem_id * neq + k], lane, my_u[__getIndex(k)]); + } + } + + __ValueType t = 0, h = 0;//1e-6; + + FUNC_TYPE(rk_solve) (rk, &t, &h, &my_counters, my_u, my_rwk_rk, &my_callback); + + for (int k = 0; k < neq; ++k) + { +#if (__ValueSize == 1) + u_out[ neq*(i ) + k ] = my_u[__getIndex(k)]; +#else + u_out[ neq*(i+ 0) + k ] = my_u[__getIndex(k)].s0; + if ((i+ 1) < numProblems) u_out[ neq*(i+ 1) + k ] = my_u[__getIndex(k)].s1; +#if (__ValueSize > 2) + if ((i+ 2) < numProblems) u_out[ neq*(i+ 2) + k ] = my_u[__getIndex(k)].s2; + if ((i+ 3) < numProblems) u_out[ neq*(i+ 3) + k ] = my_u[__getIndex(k)].s3; +#if (__ValueSize > 4) + if ((i+ 4) < numProblems) u_out[ neq*(i+ 4) + k ] = my_u[__getIndex(k)].s4; + if ((i+ 5) < numProblems) u_out[ neq*(i+ 5) + k ] = my_u[__getIndex(k)].s5; + if ((i+ 6) < numProblems) u_out[ neq*(i+ 6) + k ] = my_u[__getIndex(k)].s6; + if ((i+ 7) < numProblems) u_out[ neq*(i+ 7) + k ] = my_u[__getIndex(k)].s7; +#if (__ValueSize > 8) + if ((i+ 8) < numProblems) u_out[ neq*(i+ 8) + k ] = my_u[__getIndex(k)].s8; + if ((i+ 9) < numProblems) u_out[ neq*(i+ 9) + k ] = my_u[__getIndex(k)].s9; + if ((i+ 10) < numProblems) u_out[ neq*(i+ 10) + k ] = my_u[__getIndex(k)].sA; + if ((i+ 11) < numProblems) u_out[ neq*(i+ 11) + k ] = my_u[__getIndex(k)].sB; + if ((i+ 12) < numProblems) u_out[ neq*(i+ 12) + k ] = my_u[__getIndex(k)].sC; + if ((i+ 13) < numProblems) u_out[ neq*(i+ 13) + k ] = my_u[__getIndex(k)].sD; + if ((i+ 14) < numProblems) u_out[ neq*(i+ 14) + k ] = my_u[__getIndex(k)].sE; + if ((i+ 15) < numProblems) u_out[ neq*(i+ 15) + k ] = my_u[__getIndex(k)].sF; +#endif +#endif +#endif +#endif + } + + // Each has the same value ... + for (int ii = 0; ii < nelems; ++ii) + rk_counters[ (i+ii) ].niters = my_counters.niters; + + { +#if (__ValueSize == 1) + rk_counters[ (i ) ].nsteps = my_counters.nsteps; +#else + rk_counters[ (i+ 0) ].nsteps = my_counters.nsteps.s0; + if ((i+ 1) < numProblems) rk_counters[ (i+ 1) ].nsteps = my_counters.nsteps.s1; +#if (__ValueSize > 2) + if ((i+ 2) < numProblems) rk_counters[ (i+ 2) ].nsteps = my_counters.nsteps.s2; + if ((i+ 3) < numProblems) rk_counters[ (i+ 3) ].nsteps = my_counters.nsteps.s3; +#if (__ValueSize > 4) + if ((i+ 4) < numProblems) rk_counters[ (i+ 4) ].nsteps = my_counters.nsteps.s4; + if ((i+ 5) < numProblems) rk_counters[ (i+ 5) ].nsteps = my_counters.nsteps.s5; + if ((i+ 6) < numProblems) rk_counters[ (i+ 6) ].nsteps = my_counters.nsteps.s6; + if ((i+ 7) < numProblems) rk_counters[ (i+ 7) ].nsteps = my_counters.nsteps.s7; +#if (__ValueSize > 8) + if ((i+ 8) < numProblems) rk_counters[ (i+ 8) ].nsteps = my_counters.nsteps.s8; + if ((i+ 9) < numProblems) rk_counters[ (i+ 9) ].nsteps = my_counters.nsteps.s9; + if ((i+ 10) < numProblems) rk_counters[ (i+ 10) ].nsteps = my_counters.nsteps.sA; + if ((i+ 11) < numProblems) rk_counters[ (i+ 11) ].nsteps = my_counters.nsteps.sB; + if ((i+ 12) < numProblems) rk_counters[ (i+ 12) ].nsteps = my_counters.nsteps.sC; + if ((i+ 13) < numProblems) rk_counters[ (i+ 13) ].nsteps = my_counters.nsteps.sD; + if ((i+ 14) < numProblems) rk_counters[ (i+ 14) ].nsteps = my_counters.nsteps.sE; + if ((i+ 15) < numProblems) rk_counters[ (i+ 15) ].nsteps = my_counters.nsteps.sF; +#endif +#endif +#endif +#endif + } + } +} +#endif + +//#if 0 +#ifndef __EnableQueue +#warning 'Skipping rk_driver_vec_queue kernel' +#else + +void __kernel +__attribute__((reqd_work_group_size(__blockSize, 1, 1))) +rk_driver_vec_queue (const double p, + __global const double *u_in, + __global double *u_out, + __ckdata_attr const ckdata_t *ck, + __global const rk_t *rk, + __global __ValueType *rwk, + __global rk_counters_t *rk_counters, + const int numProblems, + __global int *problemCounter) +{ + const int tid = get_global_id(0); + + const int kk = __ckobj__.n_species; + const int neq = kk+1; + const int lenrwk_ck = ck_lenrwk(ck); + const int lenrwk_rk = rk_lenrwk(rk); + + // Thread-local pointers ... + __global __ValueType *my_rwk = rwk + + ((tid / __arrayStride) * (__getIndex(lenrwk_ck + lenrwk_rk + neq)) + (tid % __arrayStride)); + __global __ValueType *my_rwk_rk = my_rwk + (__getIndex(lenrwk_ck)); + __global __ValueType *my_u = my_rwk_rk + (__getIndex(lenrwk_rk)); + + const int nelems = vec_step(__ValueType); + + //__private FUNC_SIZE(cklib_callback_t) my_callback = { .p = p, .rwk = my_rwk, .ck = ck }; + __private FUNC_SIZE(cklib_callback_t) my_callback; {my_callback.p = p; my_callback.rwk = my_rwk; my_callback.ck = ck;} + __private FUNC_SIZE(rk_counters_t) my_counters; + + __private int problem_idx; + + while ((problem_idx = atomic_add(problemCounter, __ValueSize)) < numProblems) + { + //for (int k = 0; k < neq; ++k) + // my_u[__getIndex(k)] = u_in[i*neq+ k ]; + for (int k = 0; k < neq; ++k) + { + for (int lane = 0; lane < nelems; ++lane) + { + const int i = min(problem_idx + lane, numProblems-1); + //if (problem_id < numProblems) + __write_to(u_in[i * neq + k], lane, my_u[__getIndex(k)]); + } + } + + __ValueType t = 0, h = 0;//1e-6; + + FUNC_TYPE(rk_solve) (rk, &t, &h, &my_counters, my_u, my_rwk_rk, &my_callback); + + for (int lane = 0; lane < nelems; ++lane) + { + const int i = problem_idx + lane; + if (i < numProblems) + { + for (int k = 0; k < neq; ++k) + __read_from(my_u[__getIndex(k)], lane, u_out[neq * i + k]); + + __read_from(my_counters.nsteps, lane, rk_counters[i].nsteps); + } + + // Each lane has the same value ... + rk_counters[i].niters = my_counters.niters; + } + } +} +#endif + +//#if 1 +#ifdef __EnableQueue +#warning 'Skipping ROS ros_driver kernel' +#else +void __kernel +//__attribute__((vec_type_hint(double))) +__attribute__((reqd_work_group_size(__blockSize, 1, 1))) +ros_driver (const double p, + __global const double *u_in, + __global double *u_out, + __ckdata_attr const ckdata_t *ck, + __global const ros_t *ros, + __global int *iwk, + __global double *rwk, + __global ros_counters_t *ros_counters, + const int numProblems) +{ + const int tid = get_global_id(0); + + const int kk = __ckobj__.n_species; + const int neq = kk+1; + const int lenrwk_ck = ck_lenrwk(ck); + const int lenrwk_ros = ros_lenrwk(ros); + const int leniwk_ros = ros_leniwk(ros); + + // Thread-local pointers ... + __global double *my_rwk = rwk + + ((tid / __arrayStride) * (__getIndex(lenrwk_ck + lenrwk_ros + neq)) + (tid % __arrayStride)); + __global double *my_rwk_ros = my_rwk + (__getIndex(lenrwk_ck)); + __global double *my_u = my_rwk_ros + (__getIndex(lenrwk_ros)); + __global int *my_iwk_ros = iwk + + ((tid / __arrayStride) * (__getIndex(leniwk_ros)) + (tid % __arrayStride)); + + __private cklib_callback_t my_callback = { .p = p, .rwk = my_rwk, .ck = ck }; + __private ros_counters_t my_counters; + + for (int i = get_global_id(0); i < numProblems; i += get_global_size(0)) + { + for (int k = 0; k < neq; ++k) + my_u[__getIndex(k)] = u_in[i*neq+ k ]; + + //for (int k = 0; k < neq; ++k) + // printf("u[%d] = %e\n", k, my_u[__getIndex(k)]); + + double t = 0, h = 0;//1e-6; + + ros_solve (ros, &t, &h, &my_counters, my_u, my_iwk_ros, my_rwk_ros, (void *)0, (void *)0, &my_callback); + + for (int k = 0; k < neq; ++k) + { + u_out[ neq*(i ) + k ] = my_u[__getIndex(k)]; + } + + ros_counters[i].niters = my_counters.niters; + ros_counters[i].nst = my_counters.nst; + } +} +#endif + +//#if 0 +#ifndef __EnableQueue +#warning 'Skipping ROS ros_driver_queue kernel' +#else +void __kernel +__attribute__((reqd_work_group_size(__blockSize, 1, 1))) +ros_driver_queue (const double p, + __global const double *u_in, + __global double *u_out, + __ckdata_attr const ckdata_t *ck, + __global const ros_t *ros, + __global int *iwk, + __global double *rwk, + __global ros_counters_t *ros_counters, + const int numProblems, + __global int *problemCounter) +{ + const int tid = get_global_id(0); + + const int kk = __ckobj__.n_species; + const int neq = kk+1; + const int lenrwk_ck = ck_lenrwk(ck); + const int lenrwk_ros = ros_lenrwk(ros); + const int leniwk_ros = ros_leniwk(ros); + + // Thread-local pointers ... + __global double *my_rwk = rwk + + ((tid / __arrayStride) * (__getIndex(lenrwk_ck + lenrwk_ros + neq)) + (tid % __arrayStride)); + __global double *my_rwk_ros = my_rwk + (__getIndex(lenrwk_ck)); + __global double *my_u = my_rwk_ros + (__getIndex(lenrwk_ros)); + __global int *my_iwk_ros = iwk + + ((tid / __arrayStride) * (__getIndex(leniwk_ros)) + (tid % __arrayStride)); + + __private cklib_callback_t my_callback = { .p = p, .rwk = my_rwk, .ck = ck }; + __private ros_counters_t my_counters; + + //__local int group_index; + __private int local_index; + + //if (get_local_id(0) == 0) + // group_index = atomic_add( problemCounter, get_local_size(0)); + + //barrier(CLK_LOCAL_MEM_FENCE); + + //while (group_index < numProblems) + while ( (local_index = atomic_inc(problemCounter)) < numProblems) + { + //if (get_local_id(0) == 0) + // printf("group_index, group_id=%d\n", group_index, get_group_id(0)); + + const int i = local_index; + //int i = group_index + get_local_id(0); + //if (i >= numProblems) + // i = numProblems-1; + + for (int k = 0; k < neq; ++k) + my_u[__getIndex(k)] = u_in[i*neq+ k ]; + + //for (int k = 0; k < neq; ++k) + // printf("u[%d] = %e\n", k, my_u[__getIndex(k)]); + + double t = 0, h = 0;//1e-6; + + ros_solve (ros, &t, &h, &my_counters, my_u, my_iwk_ros, my_rwk_ros, (void *)0, (void *)0, &my_callback); + + for (int k = 0; k < neq; ++k) + { + u_out[ neq*(i ) + k ] = my_u[__getIndex(k)]; + } + + ros_counters[i].niters = my_counters.niters; + ros_counters[i].nst = my_counters.nst; + + // Update the global problem counter queue. + //barrier(CLK_LOCAL_MEM_FENCE); + + //if (get_local_id(0) == 0) + // group_index = atomic_add( problemCounter, get_local_size(0)); + + //barrier(CLK_LOCAL_MEM_FENCE); + } +} +#endif + +// ROS internal routines ... +inline __ValueType FUNC_TYPE(ros_getewt) (__global const ros_t *ros, const int k, __global const __ValueType *y) +{ + const __ValueType ewtk = (ros->s_rtol * fabs(y[__getIndex(k)])) + ros->s_atol; + return (1.0/ewtk); +} +inline __ValueType FUNC_TYPE(ros_wnorm) (__global const ros_t *ros, __global const __ValueType *x, __global const __ValueType *y) +{ + const int neq = ros->neq; + __ValueType sum = 0; + for (int k = 0; k < neq; k++) + { + //const __ValueType ewtk = FUNC_TYPE(ros_getewt)(ros, k, y); + //__ValueType prod = x[__getIndex(k)] * ewtk; + const __ValueType ewt = (ros->s_rtol * fabs(y[__getIndex(k)])) + ros->s_atol; + __ValueType prod = x[__getIndex(k)] / ewt; + sum += (prod*prod); + } + + return sqrt(sum / (double)neq); +} +inline void FUNC_TYPE(ros_dzero) (const int len, __global __ValueType x[]) +{ + for (int k = 0; k < len; ++k) + x[__getIndex(k)] = 0.0; +} +inline void FUNC_TYPE(ros_dcopy) (const int len, const __global __ValueType src[], __global __ValueType dst[]) +{ + for (int k = 0; k < len; ++k) + dst[__getIndex(k)] = src[__getIndex(k)]; +} +/*inline void dcopy_if (const int len, const MaskType &mask, const __global __ValueType src[], __global __ValueType dst[]) +{ + for (int k = 0; k < len; ++k) + dst[k] = if_then_else (mask, src[k], dst[k]); +}*/ + +//inline void FUNC_TYPE(ros_daxpy) (const int len, const double alpha, const __global __ValueType x[], __global __ValueType y[]) +inline void FUNC_TYPE(ros_daxpy1) (const int len, const double alpha, const __global __ValueType x[], __global __ValueType y[]) +{ + // Alpha is scalar type ... and can be easily checked. + if (alpha == 1.0) + { + for (int k = 0; k < len; ++k) + y[__getIndex(k)] += x[__getIndex(k)]; + } + else if (alpha == -1.0) + { + for (int k = 0; k < len; ++k) + y[__getIndex(k)] -= x[__getIndex(k)]; + } + else if (alpha != 0.0) + { + for (int k = 0; k < len; ++k) + y[__getIndex(k)] += alpha * x[__getIndex(k)]; + } +} +inline void FUNC_TYPE(ros_daxpy) (const int len, const __ValueType alpha, const __global __ValueType x[], __global __ValueType y[]) +{ + // Alpha is vector type ... tedious to switch. + for (int k = 0; k < len; ++k) + y[__getIndex(k)] += alpha * x[__getIndex(k)]; +} + +/* +inline int _find_pivot (const int n, const int k, __global const double *A_k, int *piv) +{ + // Find the row pivot + *piv = k; + for (int i = k+1; i < n; ++i) + { + if (fabs(A_k[i]) > fabs(A_k[*piv])) *piv = i; + } + + // Test for singular value ... + if (A_k[*piv] == 0.0) + return (k+1); + else + return 0; +}*/ +/*template +inline int _find_pivot (const int &n, const int &k, ValueType *A_k, PivotType &piv, vector_type) +{ + // Make sure the simd's are equal width! + { + typedef typename enable_if< (ValueType::width == PivotType::width), bool>::type cond_type; + } + + const int width = ValueType::width; + + // Find the row pivot for each element ... + for (int elem = 0; elem < width; ++elem) + { + int ipiv = k; + for (int i = k+1; i < n; ++i) + { + if (fabs(A_k[i][elem]) > fabs(A_k[ipiv][elem])) ipiv = i; + } + + // Test for singular value ... + if (A_k[ipiv][elem] == 0.0) + return(k+1); + + piv[elem] = ipiv; + } + + return 0; +}*/ + +// Pivot is a vector +/*template +inline void swap (const int &k, const PivotType &piv, ValueType *A, vector_type) +{ + // Make sure the simd's are equal width! + { + typedef typename enable_if< (ValueType::width == PivotType::width), bool>::type cond_type; + } + + const int width = ValueType::width; + + // Find the row pivot for each element ... + for (int elem = 0; elem < width; ++elem) + { + const int ipiv = piv[elem]; + if (ipiv != k) + std::swap(A[ipiv][elem], A[k][elem]); + } +} + +// Pivot is a scalar ... simple +template +inline void swap (const int &k, const PivotType &piv, ValueType *A, scalar_type) +{ + std::swap (A[piv], A[k]); +} + +template +inline void swap (const int &k, const PivotType &piv, ValueType *A) +{ + swap (k, piv, A, typename is_scalar_or_vector::type()); +} +// Pivot is a scalar ... simple +inline void _swap (const int k, const int piv, __global const double *A) +{ + const double tmp = A[piv]; + A[piv] = A[k]; + A[k] = tmp; +}*/ + +int FUNC_TYPE(ros_ludec) (const int n, __global __ValueType *A, __global __IntType *ipiv) +{ + int ierr = ROS_SUCCESS; + + const int nelems = vec_step(__ValueType); + + int all_pivk[__ValueSize]; + + /* k-th elimination step number */ + for (int k = 0; k < n; ++k) + { + __global __ValueType *A_k = A + __getIndex(k*n); // pointer to the column + + /* find pivot row number */ + for (int el = 0; el < nelems; ++el) + { + int pivk = k; + double Akp; + __read_from( A_k[__getIndex(pivk)], el, Akp); + for (int i = k+1; i < n; ++i) + { + //const double Aki = __read_from( A_k[__getIndex(i)], el); + double Aki; + __read_from( A_k[__getIndex(i)], el, Aki); + if (fabs(Aki) > fabs(Akp)) + { + pivk = i; + Akp = Aki; + } + } + + // Test for singular value ... + if (Akp == 0.0) + { + ierr = (k+1); + //printf("Singular value %d %d\n", k, el); + break; + } + + /* swap a(k,1:N) and a(piv,1:N) if necessary */ + if (pivk != k) + { + __global __ValueType *A_i = A; // pointer to the first column + for (int i = 0; i < n; ++i, A_i += __getIndex(n)) + { + double Aik, Aip; + //const double Aik = __read_from( A_i[__getIndex(k)], el); + //const double Aip = __read_from( A_i[__getIndex(pivk)], el); + __read_from( A_i[__getIndex(k)], el, Aik); + __read_from( A_i[__getIndex(pivk)], el, Aip); + __write_to( Aip, el, A_i[__getIndex(k)]); + __write_to( Aik, el, A_i[__getIndex(pivk)]); + } + } + + all_pivk[el] = pivk; + + } // End scalar section + + ipiv[__getIndex(k)] = __vload(0, all_pivk); + + /* Scale the elements below the diagonal in + * column k by 1.0/a(k,k). After the above swap + * a(k,k) holds the pivot element. This scaling + * stores the pivot row multipliers a(i,k)/a(k,k) + * in a(i,k), i=k+1, ..., M-1. + */ + const __ValueType mult = 1.0 / A_k[__getIndex(k)]; + for (int i = k+1; i < n; ++i) + A_k[__getIndex(i)] *= mult; + + /* row_i = row_i - [a(i,k)/a(k,k)] row_k, i=k+1, ..., m-1 */ + /* row k is the pivot row after swapping with row l. */ + /* The computation is done one column at a time, */ + /* column j=k+1, ..., n-1. */ + + for (int j = k+1; j < n; ++j) + { + __global __ValueType *A_j = A + __getIndex(j*n); + const __ValueType a_kj = A_j[__getIndex(k)]; + + /* a(i,j) = a(i,j) - [a(i,k)/a(k,k)]*a(k,j) */ + /* a_kj = a(k,j), col_k[i] = - a(i,k)/a(k,k) */ + //if (any(a_kj != 0.0)) { + for (int i = k+1; i < n; ++i) { + A_j[__getIndex(i)] -= a_kj * A_k[__getIndex(i)]; + } + //} + } + } + + return ierr; + //if (ierr) + //{ + // fprintf(stderr,"Singular pivot j=%d\n", ierr-1); + // exit(-1); + //} +} +void FUNC_TYPE(ros_lusol) (const int n, __global __ValueType *A, __global __IntType *ipiv, __global __ValueType *b) +{ + /* Permute b, based on pivot information in p */ + for (int k = 0; k < n; ++k) + { + //__MaskType notequal_k = (ipiv[__getIndex(k)] != k); + //if (__any(notequal_k) ) +// if (__any( isnotequal(ipiv[__getIndex(k)], k) )) + if (__any( ipiv[__getIndex(k)] != k ) ) + { + for (int el = 0; el < __ValueSize; ++el) + { + //const int pivk = __read_from(ipiv[__getIndex(k)], el); + int pivk; + __read_from(ipiv[__getIndex(k)], el, pivk); + if (pivk != k) + { + double bk, bp; + //const double bk = __read_from(b[__getIndex(k)], el); + //const double bp = __read_from(b[__getIndex(pivk)], el); + __read_from(b[__getIndex(k)], el, bk); + __read_from(b[__getIndex(pivk)], el, bp); + __write_to( bp, el, b[__getIndex(k)]); + __write_to( bk, el, b[__getIndex(pivk)]); + } + } + } + } + + /* Solve Ly = b, store solution y in b */ + for (int k = 0; k < n-1; ++k) + { + __global __ValueType *A_k = A + __getIndex(k*n); + const __ValueType bk = b[__getIndex(k)]; + for (int i = k+1; i < n; ++i) + b[__getIndex(i)] -= A_k[__getIndex(i)] * bk; + } + /* Solve Ux = y, store solution x in b */ + for (int k = n-1; k > 0; --k) + { + __global __ValueType *A_k = A + __getIndex(k*n); + b[__getIndex(k)] /= A_k[__getIndex(k)]; + const __ValueType bk = b[__getIndex(k)]; + for (int i = 0; i < k; ++i) + b[__getIndex(i)] -= A_k[__getIndex(i)] * bk; + } + b[__getIndex(0)] /= A[__getIndex(0)]; +} +void FUNC_TYPE(ros_fdjac) (__global const ros_t *ros, const __ValueType tcur, const __ValueType hcur, __global __ValueType *y, __global __ValueType *fy, __global __ValueType *Jy, __private void *user_data) +{ + const int neq = ros->neq; + + // Norm of fy(t) ... + __ValueType fnorm = FUNC_TYPE(ros_wnorm)( ros, fy, y ); + + // Safety factors ... + const double sround = sqrt( ros_uround() ); + __ValueType r0 = (1000. * ros_uround() * neq) * (hcur * fnorm); + //if (r0 == 0.) r0 = 1.; + __MaskType r0_is_zero = isequal(r0, 0.0); + r0 = __select(r0, 1.0, r0_is_zero); + + // Build each column vector ... + for (int j = 0; j < neq; ++j) + { + const __ValueType ysav = y[__getIndex(j)]; + const __ValueType ewtj = FUNC_TYPE(ros_getewt)(ros, j, y); + const __ValueType dely = fmax( sround * fabs(ysav), r0 / ewtj ); + y[__getIndex(j)] += dely; + + __global __ValueType *jcol = &Jy[__getIndex(j*neq)]; + + //func (neq, tcur, y, jcol, user_data); + FUNC_TYPE(cklib_callback) (neq, tcur, y, jcol, user_data); + + const __ValueType delyi = 1. / dely; + for (int i = 0; i < neq; ++i) + jcol[__getIndex(i)] = (jcol[__getIndex(i)] - fy[__getIndex(i)]) * delyi; + + y[__getIndex(j)] = ysav; + } +} +int FUNC_TYPE(ros_hin) (__global const ros_t *ros, const __ValueType t, __ValueType *h0, __global __ValueType* y, __global __ValueType *rwk, __private void *user_data) +{ + const int neq = ros->neq; + + __global __ValueType *ydot = rwk; + __global __ValueType *y1 = ydot + neq; + __global __ValueType *ydot1 = y1 + neq; + + double hlb = ros->h_min; + double hub = ros->h_max; + //double hlb = h_min; + //double hub = h_max; + + // Alread done ... + __MaskType done = isgreaterequal(*h0, ros->h_min); + //__MaskType done = isgreaterequal(*h0, h_min); + + __ValueType hg = sqrt(hlb*hub); + + if (hub < hlb) + { + *h0 = __select(hg, *h0, done); + + return RK_SUCCESS; + } + + //if (hub < hlb) + //{ + // *h0 = hg; + // return RK_SUCCESS; + //} + + // Start iteration to find solution to ... {WRMS norm of (h0^2 y'' / 2)} = 1 + + __MaskType hnew_is_ok = 0; + __ValueType hnew = hg; + const int miters = 10; + int iter = 0; + int ierr = RK_SUCCESS; + + // compute ydot at t=t0 + FUNC_TYPE(cklib_callback)(neq, 0.0, y, ydot, user_data); + + while(1) + { + // Estimate y'' with finite-difference ... + //double t1 = hg; + + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < neq; k++) + y1[__getIndex(k)] = y[__getIndex(k)] + hg * ydot[__getIndex(k)]; + + // compute y' at t1 + FUNC_TYPE(cklib_callback) (neq, 0.0, y1, ydot1, user_data); + + // Compute WRMS norm of y'' + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < neq; k++) + y1[__getIndex(k)] = (ydot1[__getIndex(k)] - ydot[__getIndex(k)]) / hg; + + __ValueType yddnrm = FUNC_TYPE(ros_wnorm) (ros, y1, y); + + //std::cout << "iter " << iter << " hg " << hg << " y'' " << yddnrm << std::endl; + //std::cout << "ydot " << ydot[neq-1] << std::endl; + + // should we accept this? + //if (hnew_is_ok || iter == miters) + //{ + // hnew = hg; + // //if (iter == miters) fprintf(stderr, "ERROR_HIN_MAX_ITERS\n"); + // ierr = (hnew_is_ok) ? RK_SUCCESS : RK_HIN_MAX_ITERS; + // break; + //} + hnew = __select(hnew, hg, hnew_is_ok | (iter == miters)); + + if (__all(hnew_is_ok) || (iter == miters)) + break; + + // Get the new value of h ... + //hnew = (yddnrm*hub*hub > 2.0) ? sqrt(2.0 / yddnrm) : sqrt(hg * hub); + { + __MaskType test = isgreater( yddnrm*hub*hub, 2.0); + hnew = __select ( sqrt(hg * hub), sqrt(2.0 / yddnrm), test); + } + + // test the stopping conditions. + __ValueType hrat = hnew / hg; + + // Accept this value ... the bias factor should bring it within range. + //if ( (hrat > 0.5) && (hrat < 2.0) ) + // hnew_is_ok = 1; + hnew_is_ok = isgreater(hrat, 0.5) & isless(hrat, 2.0); + + // If y'' is still bad after a few iterations, just accept h and give up. + //if ( (iter > 1) && (hrat > 2.0) ) { + // hnew = hg; + // hnew_is_ok = 1; + //} + if (iter > 1) + { + hnew_is_ok = isgreater(hrat, 2.0); + hnew = __select (hnew, hg, hnew_is_ok); + } + + //printf("iter=%d, yddnrw=%e, hnew=%e, hlb=%e, hub=%e\n", iter, yddnrm, hnew, hlb, hub); + + hg = hnew; + iter ++; + } + + // bound and bias estimate + *h0 = hnew * 0.5; + *h0 = fmax(*h0, hlb); + *h0 = fmin(*h0, hub); + + //printf("h0=%e, hlb=%e, hub=%e\n", h0, hlb, hub); + + return ierr; +} + +int FUNC_TYPE(ros_solve) (__global const ros_t *ros, __ValueType *tcur, __ValueType *hcur, __private FUNC_SIZE(rk_counters_t) *counters, __global __ValueType y[], __global __IntType iwk[], __global __ValueType rwk[], __private void *user_data) +{ + int ierr = ROS_SUCCESS; + + #define nst (counters->nsteps) + #define nfe (counters->nfe) + #define nje (counters->nje) + #define nlu (counters->nlu) + #define iter (counters->niters) + #define h (*hcur) + #define t (*tcur) + #define neq (ros->neq) + #define A(_i,_j) (ros->A[ (((_i)-1)*(_i))/2 + (_j) ] ) + #define C(_i,_j) (ros->C[ (((_i)-1)*(_i))/2 + (_j) ] ) + + //printf("h = %e %e %e %f\n", h, ros->h_min, ros->h_max, y[__getIndex(neq-1)]); + // Estimate the initial step size ... + { + __MaskType test = isless(h, ros->h_min); + if (__any(test)) + { + ierr = FUNC_TYPE(ros_hin) (ros, t, &(h), y, rwk, user_data); + //if (ierr != RK_SUCCESS) + // return ierr; + } +#if 0 +#if (__ValueSize == 1) + printf("hin = %e %e %e\n", h, ros->h_min, ros->h_max); +#else + printf("hin = %v"STRINGIFY(__ValueSize)"e %e %e\n", h, ros->h_min, ros->h_max); +#endif +#endif + } + //printf("hin = %e %e %e %f\n", h, ros->h_min, ros->h_max, y[__getIndex(neq-1)]); + + // Zero the counters ... + nst = 0; + //nfe = 0; + //nlu = 0; + //nje = 0; + iter = 0; + + // Set the work arrays ... + __global __ValueType *fy = rwk; + __global __ValueType *ynew = fy + __getIndex(neq); + __global __ValueType *Jy = ynew + __getIndex(neq); + __global __ValueType *ktmp = Jy + __getIndex(neq*neq); + __global __ValueType *yerr = ynew; + //__global double *ewt = &Jy[neq*neq]; + + __MaskType done = isless( fabs(t - ros->t_stop), ros->t_round); + //while (fabs(t - ros->t_stop) > ros->t_round) + while (__any(__not(done))) + { + // Set the error weight array. + //ros_setewt (ros, y, ewt); + + // Compute the RHS and Jacobian matrix. + //func (neq, t, y, fy, user_data); + FUNC_TYPE(cklib_callback) (neq, t, y, fy, user_data); + //nfe++; + + //if (jac == NULL) + { + FUNC_TYPE(ros_fdjac) (ros, t, h, y, fy, Jy, user_data); + //nfe += neq; + } + //else + //{ + // jac (neq, t, y, Jy, user_data); + //} + + //nje++; + + // Construct iteration matrix J' := 1/(gamma*h) - J + { + const __ValueType one_hgamma = 1.0 / (h * ros->gamma[0]); + + for (int j = 0; j < neq; ++j) + { + __global __ValueType *jcol = Jy + __getIndex(j*neq); + + for (int i = 0; i < neq; ++i) + jcol[__getIndex(i)] = -jcol[__getIndex(i)]; + + jcol[__getIndex(j)] += one_hgamma; + } + } + + // Factorization J' +#if (__ValueSize == 1) + ros_ludec(neq, Jy, iwk); // scalar variant +#else + FUNC_TYPE(ros_ludec)(neq, Jy, iwk); // simd variant +#endif + //nlu++; + + for (int s = 0; s < ros->numStages; s++) + { + // Compute the function at this stage ... + if (s == 0) + { + //func (neq, y, fy.getPointer()); + } + else if (ros->newFunc[s]) + { + FUNC_TYPE(ros_dcopy) (neq, y, ynew); + + for (int j = 0; j < s; ++j) + { + const double Asj = A(s,j); + //if (Asj != 0.0) + { + //printf("Asj = %f %d %d\n", Asj, s, j); + __global __ValueType *k_j = &ktmp[__getIndex(j*neq)]; + + FUNC_TYPE(ros_daxpy1) (neq, Asj, k_j, ynew); + } + } + + //func (neq, t, ynew, fy, user_data); + FUNC_TYPE(cklib_callback) (neq, t, ynew, fy, user_data); + //nfe++; + + //printf("newF=%d\n", s); + //for (int k = 0; k < neq; ++k) + // printf("ynew[%d] = %e %e\n", k, ynew[k], fy[k]); + } + + //printf("stage=%d\n", s); + //for (int k = 0; k < neq; ++k) + // printf("fy[%d] = %e\n", k, fy[k]); + + // Build the sub-space vector K + __global __ValueType *k_s = &ktmp[__getIndex(s*neq)]; + FUNC_TYPE(ros_dcopy) (neq, fy, k_s); + + for (int j = 0; j < s; j++) + { + //if (C(s,j) != 0.0) + { + const __ValueType hCsj = C(s,j) / h; + //printf("C/h = %f %d %d\n", hCsj, s, j); + + __global __ValueType *k_j = &ktmp[__getIndex(j*neq)]; + FUNC_TYPE(ros_daxpy) (neq, hCsj, k_j, k_s); + } + } + + //printf("k before=%d\n", s); + //for (int k = 0; k < neq; ++k) + // printf("k[%d] = %e\n", k, ks[k]); + + // Solve the current stage .. +#if (__ValueSize == 1) + ros_lusol (neq, Jy, iwk, k_s); // scalar version +#else + FUNC_TYPE(ros_lusol) (neq, Jy, iwk, k_s); +#endif + + //printf("k after=%d\n", s); + //for (int k = 0; k < neq; ++k) + // printf("k[%d] = %e\n", k, ks[k]); + } + + // Compute the error estimation of the trial solution + FUNC_TYPE(ros_dzero) (neq, yerr); + + for (int j = 0; j < ros->numStages; ++j) + { + //if (ros->E[j] != 0.0) + { + __global __ValueType *k_j = &ktmp[__getIndex(j*neq)]; + FUNC_TYPE(ros_daxpy1) (neq, ros->E[j], k_j, yerr); + } + } + + __ValueType herr = fmax(1.0e-20, FUNC_TYPE(ros_wnorm) (ros, yerr, y)); + + // Is there error acceptable? + //int accept = (herr <= 1.0) || (h <= ros->h_min); + __MaskType accept = islessequal(herr, 1.0); + accept |= islessequal(h, ros->h_min); + accept &= __not(done); + + if (__any(accept)) + { + // Update solution for those lanes that've passed the smell test. + + t = __select (t, t + h , accept); + nst = __select (nst, nst + 1, accept); + + done = isless( fabs(t - ros->t_stop), ros->t_round); + + // Need to actually compute the new solution since it was delayed from above. + FUNC_TYPE(ros_dcopy) (neq, y, ynew); + for (int j = 0; j < ros->numStages; ++j) + { + //if (ros->M[j] != 0.0) + { + __global __ValueType *k_j = &ktmp[__getIndex(j*neq)]; + FUNC_TYPE(ros_daxpy1) (neq, ros->M[j], k_j, ynew); + } + } + + for (int k = 0; k < neq; k++) + y[__getIndex(k)] = __select(y[__getIndex(k)], ynew[__getIndex(k)], accept); + } + + __ValueType fact = 0.9 * pow( 1.0 / herr, (1.0/ros->ELO)); + + // Restrict the rate of change in dt + fact = fmax(fact, 1.0 / ros->adaption_limit); + fact = fmin(fact, ros->adaption_limit); + +#if 0 + //if (iter % 100 == 0) + { + #if (__ValueSize == 1) + printf("iter = %d: accept=%d, done=%d t=%e, fact=%f %f %e\n", iter, accept, done, t, fact, y[neq-1], h); + #else + printf("iter = %d: accept=%v"STRINGIFY(__ValueSize)"d, done=%v"STRINGIFY(__ValueSize)"d t=%v"STRINGIFY(__ValueSize)"e, fact=%v"STRINGIFY(__ValueSize)"f %v"STRINGIFY(__ValueSize)"f %v"STRINGIFY(__ValueSize)"e\n", iter, accept, done, t, fact, y[neq-1], h); + #endif + } +#endif + + // Apply grow/shrink factor for next step. + h = __select(h * fact, h, done); + + // Limit based on the upper/lower bounds + h = fmin(h, ros->h_max); + h = fmax(h, ros->h_min); + + // Stretch the final step if we're really close and we didn't just fail ... + h = __select(h, ros->t_stop - t, accept & isless(fabs((t + h) - ros->t_stop), ros->h_min)); + + // Don't overshoot the final time ... + h = __select(h, ros->t_stop - t, __not(done) & isgreater((t + h), ros->t_stop)); + + ++iter; + if (ros->max_iters && iter > ros->max_iters) { + ierr = ROS_TOO_MUCH_WORK; + //printf("(iter > max_iters)\n"); + break; + } + } + + return ierr; + + #undef nst + #undef nfe + #undef nje + #undef nlu + #undef iter + #undef h + #undef t + #undef neq + #undef A + #undef C +} + +//#if 0 +#ifdef __EnableQueue +#warning 'Skipping ros_driver_vec CL build' +#else + +void __kernel +//__attribute__((vec_type_hint(__ValueType))) +__attribute__((reqd_work_group_size(__blockSize, 1, 1))) +ros_driver_vec (const double p, + __global const double *u_in, + __global double *u_out, + __ckdata_attr const ckdata_t *ck, + __global const ros_t *ros, + __global __IntType *iwk, + __global __ValueType *rwk, + __global ros_counters_t *ros_counters, + const int numProblems) +{ + const int tid = get_global_id(0); + + const int kk = __ckobj__.n_species; + const int neq = kk+1; + const int lenrwk_ck = ck_lenrwk(ck); + const int lenrwk_ros = ros_lenrwk(ros); + const int leniwk_ros = ros_leniwk(ros); + + // Thread-local pointers ... + __global __ValueType *my_rwk = rwk + + ((tid / __arrayStride) * (__getIndex(lenrwk_ck + lenrwk_ros + neq)) + (tid % __arrayStride)); + __global __ValueType *my_rwk_ros = my_rwk + (__getIndex(lenrwk_ck)); + __global __ValueType *my_u = my_rwk_ros + (__getIndex(lenrwk_ros)); + __global __IntType *my_iwk_ros = iwk + + ((tid / __arrayStride) * (__getIndex(leniwk_ros)) + (tid % __arrayStride)); + + const int nelems = vec_step(__ValueType); + + //__private FUNC_SIZE(cklib_callback_t) my_callback = { .p = p, .rwk = my_rwk, .ck = ck }; + __private FUNC_SIZE(cklib_callback_t) my_callback; {my_callback.p = p; my_callback.rwk = my_rwk; my_callback.ck = ck;} + //__private FUNC_SIZE(ros_counters_t) my_counters; + __private FUNC_SIZE(rk_counters_t) my_counters; + + for (int i = nelems * get_global_id(0); i < numProblems; i += nelems * get_global_size(0)) + { + //for (int k = 0; k < neq; ++k) + // my_u[__getIndex(k)] = u_in[i*neq+ k ]; + for (int k = 0; k < neq; ++k) + { + for (int lane = 0; lane < __ValueSize; ++lane) + { + const int problem_id = min(i + lane, numProblems-1); + //if (problem_id < numProblems) + __write_to(u_in[problem_id * neq + k], lane, my_u[__getIndex(k)]); + } + } + + //printf("T[%d] = %f\n", i, my_u[__getIndex(kk)]); + + __ValueType t = 0, h = 0;//1e-6; + + FUNC_TYPE(ros_solve) (ros, &t, &h, &my_counters, my_u, my_iwk_ros, my_rwk_ros, &my_callback); + + //printf("T[%d] = %f %d %d\n", i, my_u[__getIndex(kk)], my_counters.nsteps, my_counters.niters); + + for (int lane = 0; lane < __ValueSize; ++lane) + { + const int problem_id = i + lane; + if (problem_id < numProblems) + { + for (int k = 0; k < neq; ++k) + __read_from(my_u[__getIndex(k)], lane, u_out[neq * problem_id + k]); + + __read_from(my_counters.nsteps, lane, ros_counters[problem_id].nst); + } + } + +#if 0 + for (int k = 0; k < neq; ++k) + { +#if (__ValueSize == 1) + u_out[ neq*(i ) + k ] = my_u[__getIndex(k)]; +#else + u_out[ neq*(i+ 0) + k ] = my_u[__getIndex(k)].s0; + if ((i+ 1) < numProblems) u_out[ neq*(i+ 1) + k ] = my_u[__getIndex(k)].s1; +#if (__ValueSize > 2) + if ((i+ 2) < numProblems) u_out[ neq*(i+ 2) + k ] = my_u[__getIndex(k)].s2; + if ((i+ 3) < numProblems) u_out[ neq*(i+ 3) + k ] = my_u[__getIndex(k)].s3; +#if (__ValueSize > 4) + if ((i+ 4) < numProblems) u_out[ neq*(i+ 4) + k ] = my_u[__getIndex(k)].s4; + if ((i+ 5) < numProblems) u_out[ neq*(i+ 5) + k ] = my_u[__getIndex(k)].s5; + if ((i+ 6) < numProblems) u_out[ neq*(i+ 6) + k ] = my_u[__getIndex(k)].s6; + if ((i+ 7) < numProblems) u_out[ neq*(i+ 7) + k ] = my_u[__getIndex(k)].s7; +#if (__ValueSize > 8) + if ((i+ 8) < numProblems) u_out[ neq*(i+ 8) + k ] = my_u[__getIndex(k)].s8; + if ((i+ 9) < numProblems) u_out[ neq*(i+ 9) + k ] = my_u[__getIndex(k)].s9; + if ((i+ 10) < numProblems) u_out[ neq*(i+ 10) + k ] = my_u[__getIndex(k)].sA; + if ((i+ 11) < numProblems) u_out[ neq*(i+ 11) + k ] = my_u[__getIndex(k)].sB; + if ((i+ 12) < numProblems) u_out[ neq*(i+ 12) + k ] = my_u[__getIndex(k)].sC; + if ((i+ 13) < numProblems) u_out[ neq*(i+ 13) + k ] = my_u[__getIndex(k)].sD; + if ((i+ 14) < numProblems) u_out[ neq*(i+ 14) + k ] = my_u[__getIndex(k)].sE; + if ((i+ 15) < numProblems) u_out[ neq*(i+ 15) + k ] = my_u[__getIndex(k)].sF; +#endif +#endif +#endif +#endif + } +#endif + + // Each has the same value ... + for (int ii = 0; ii < nelems; ++ii) + if ((i+ii) < numProblems) + ros_counters[ (i+ii) ].niters = my_counters.niters; + +#if 0 + { +#if (__ValueSize == 1) + ros_counters[ (i ) ].nst = my_counters.nsteps; +#else + ros_counters[ (i+ 0) ].nst = my_counters.nsteps.s0; + if ((i+ 1) < numProblems) ros_counters[ (i+ 1) ].nst = my_counters.nsteps.s1; +#if (__ValueSize > 2) + if ((i+ 2) < numProblems) ros_counters[ (i+ 2) ].nst = my_counters.nsteps.s2; + if ((i+ 3) < numProblems) ros_counters[ (i+ 3) ].nst = my_counters.nsteps.s3; +#if (__ValueSize > 4) + if ((i+ 4) < numProblems) ros_counters[ (i+ 4) ].nst = my_counters.nsteps.s4; + if ((i+ 5) < numProblems) ros_counters[ (i+ 5) ].nst = my_counters.nsteps.s5; + if ((i+ 6) < numProblems) ros_counters[ (i+ 6) ].nst = my_counters.nsteps.s6; + if ((i+ 7) < numProblems) ros_counters[ (i+ 7) ].nst = my_counters.nsteps.s7; +#if (__ValueSize > 8) + if ((i+ 8) < numProblems) ros_counters[ (i+ 8) ].nst = my_counters.nsteps.s8; + if ((i+ 9) < numProblems) ros_counters[ (i+ 9) ].nst = my_counters.nsteps.s9; + if ((i+ 10) < numProblems) ros_counters[ (i+ 10) ].nst = my_counters.nsteps.sA; + if ((i+ 11) < numProblems) ros_counters[ (i+ 11) ].nst = my_counters.nsteps.sB; + if ((i+ 12) < numProblems) ros_counters[ (i+ 12) ].nst = my_counters.nsteps.sC; + if ((i+ 13) < numProblems) ros_counters[ (i+ 13) ].nst = my_counters.nsteps.sD; + if ((i+ 14) < numProblems) ros_counters[ (i+ 14) ].nst = my_counters.nsteps.sE; + if ((i+ 15) < numProblems) ros_counters[ (i+ 15) ].nst = my_counters.nsteps.sF; +#endif +#endif +#endif +#endif + } +#endif + } +} +#endif + +//#if 0 +#ifndef __EnableQueue +#warning 'Skipping ROS ros_driver_vec_queue kernel' +#else +void __kernel +__attribute__((vec_type_hint(__ValueType))) +__attribute__((reqd_work_group_size(__blockSize, 1, 1))) +ros_driver_vec_queue (const double p, + __global const double *u_in, + __global double *u_out, + __ckdata_attr const ckdata_t *ck, + __global const ros_t *ros, + __global __IntType *iwk, + __global __ValueType *rwk, + __global ros_counters_t *ros_counters, + const int numProblems, + __global int *problemCounter) +{ + const int tid = get_global_id(0); + + const int kk = __ckobj__.n_species; + const int neq = kk+1; + const int lenrwk_ck = ck_lenrwk(ck); + const int lenrwk_ros = ros_lenrwk(ros); + const int leniwk_ros = ros_leniwk(ros); + + // Thread-local pointers ... + __global __ValueType *my_rwk = rwk + + ((tid / __arrayStride) * (__getIndex(lenrwk_ck + lenrwk_ros + neq)) + (tid % __arrayStride)); + __global __ValueType *my_rwk_ros = my_rwk + (__getIndex(lenrwk_ck)); + __global __ValueType *my_u = my_rwk_ros + (__getIndex(lenrwk_ros)); + __global __IntType *my_iwk_ros = iwk + + ((tid / __arrayStride) * (__getIndex(leniwk_ros)) + (tid % __arrayStride)); + + __private FUNC_SIZE(cklib_callback_t) my_callback; {my_callback.p = p; my_callback.rwk = my_rwk; my_callback.ck = ck;} + //__private FUNC_SIZE(ros_counters_t) my_counters; + __private FUNC_SIZE(rk_counters_t) my_counters; + + __private int problem_idx; + + while ((problem_idx = atomic_add(problemCounter, __ValueSize)) < numProblems) + { + for (int k = 0; k < neq; ++k) + { + for (int lane = 0; lane < __ValueSize; ++lane) + { + const int i = min(problem_idx + lane, numProblems-1); + __write_to(u_in[i * neq + k], lane, my_u[__getIndex(k)]); + } + } + + __ValueType t = 0, h = 0; + + FUNC_TYPE(ros_solve) (ros, &t, &h, &my_counters, my_u, my_iwk_ros, my_rwk_ros, &my_callback); + + for (int lane = 0; lane < __ValueSize; ++lane) + { + const int i = problem_idx + lane; + if (i < numProblems) + { + for (int k = 0; k < neq; ++k) + __read_from(my_u[__getIndex(k)], lane, u_out[neq * i + k]); + + __read_from(my_counters.nsteps, lane, ros_counters[i].nst); + } + } + + // Each has the same value ... + for (int i = 0; i < __ValueSize; ++i) + if ((i+problem_idx) < numProblems) + ros_counters[ (i+problem_idx) ].niters = my_counters.niters; + } +} + +#endif diff --git a/opencl/cklib.c b/opencl/cklib.c new file mode 100644 index 0000000..2373535 --- /dev/null +++ b/opencl/cklib.c @@ -0,0 +1,1109 @@ +#include + +// OpenCL path ... +#ifdef __OPENCL_VERSION__ + +#else + +// Normal GCC/CPU path ... + +#include +#include +#include +#include + +#endif // __OPENCL_VERSION__ + +//#ifndef __cplusplus +// #define __restrict__ restrict +//#endif + +#include + +// Internal utility functions ... + +__inline double sqr (const double p) { return (p*p); } + +#ifndef __OPENCL_VERSION__ +// This is in the OpenCL spec but not in c99 ... argh. +__inline double exp10 (const double p) { return exp(p * 2.30258509299404568402); } +#endif + +#ifndef FAST_MATH +#define FAST_MATH +#endif + +#ifdef FAST_MATH +#warning 'enabled FAST MATH pow() functions' +//__inline bool is_odd (unsigned int q) { return (bool)(q % 2); } + +// p^q where q is a positive integral +__inline double __fast_powu (double p, unsigned q) +{ + if (q == 0) return 1.0; + else if (q == 1) return p; + else if (q == 2) return p*p; + else if (q == 3) return p*p*p; + else if (q == 4) return p*p*p*p; + else + { + // q^p -> (q^(p/2))^2 ... recursively takes log(q) ops + double r = 1; + while (q) + { + if (q % 2) //is_odd(q)) // odd power ... + { + r *= p; + --q; + } + else + { + p *= p; // square the base ... + q /= 2; // drop the power by two ... + } + } + return r; + } +} +// p^q where q is an integral +__inline double __fast_powi (double p, int q) +{ + if (p == 0.0) + { + if (q == 0) + return 1.0; + //else if (q < 0) + // return std::numeric_limits::infinity(); + else + return 0.0; + } + + if (q > 0) return __fast_powu(p,q); + else if (q < 0) return __fast_powu(1.0/p,(unsigned int)(-q)); + else return 1.0; +} +#else +__inline double __fast_powu (double p, unsigned int q) { return __builtin_powi(p,q); } +__inline double __fast_powi (double p, int q) { return __builtin_powi(p,q); } +#endif + +//__inline double pow(const double &a, const double &b) { return std::pow(a,b); } +__inline double __powi(const double a, const int b) { return __fast_powi(a,b); } +__inline double __powu(const double a, const unsigned int b) { return __fast_powu(a,b); } + +// Skip this for OpenCL ... +#ifndef __OPENCL_VERSION__ + +ckdata_t* ck_create + (int kk, + char* sp_name[], double *sp_mwt, + double *th_tmid, double *th_alo, double *th_ahi, + int ii, + double *rx_A, double *rx_b, double *rx_E, + int *rx_nu, int *rx_nuk, + int n_rev, + int *rx_rev_idx, double *rx_rev_A, double *rx_rev_b, double *rx_rev_E, + int n_irrev, + int *rx_irrev_idx, + int n_thdbdy, + int *rx_thdbdy_idx, int *rx_thdbdy_offset, int *rx_thdbdy_spidx, double *rx_thdbdy_alpha, + int n_falloff, + int *rx_falloff_idx, int *rx_falloff_type, int *rx_falloff_spidx, double *rx_falloff_params) +{ + ckdata_t *ck = (ckdata_t*)malloc(sizeof(ckdata_t)); + + const int verbose = 0; + + // Species info ... + ck->n_species = kk; + if (verbose) printf("n_species = %d\n", kk); + + if (kk > __ck_max_sp) + { + fprintf(stderr,"kk > __ck_max_sp %d %d\n", kk, __ck_max_sp); + exit(-1); + } + + //ck->sp_name = (char**)malloc(sizeof(char*) * kk); + //ck->sp_mwt = (double*)malloc(sizeof(double) * kk); + + //ck->th_tmid = (double*)malloc(sizeof(double) * kk); + //ck->th_alo = (double*)malloc(sizeof(double) * __ck_max_th_terms * kk); + //ck->th_ahi = (double*)malloc(sizeof(double) * __ck_max_th_terms * kk); + + for (int k = 0; k < kk; ++k) + { + //ck->sp_name[k] = (char*)malloc(sizeof(char)*__ck_max_strlen); + //strncpy (ck->sp_name[k], sp_name[k], __ck_max_strlen); + + ck->sp_mwt[k] = sp_mwt[k]; + + ck->th_tmid[k] = th_tmid[k]; + for (int i = 0; i < __ck_max_th_terms; ++i) ck->th_alo[k][i] = th_alo[k*__ck_max_th_terms+i]; + for (int i = 0; i < __ck_max_th_terms; ++i) ck->th_ahi[k][i] = th_ahi[k*__ck_max_th_terms+i]; + + if (verbose) printf("%3d: name = %s, mwt = %f, tmid = %f\n", k, sp_name[k], ck->sp_mwt[k], ck->th_tmid[k]); + } + + // Reaction info ... + ck->n_reactions = ii; + if (verbose) printf("n_reactions = %d\n", ii); + + if (ii > __ck_max_rx) + { + fprintf(stderr,"ii > __ck_max_rx %d %d\n", ii, __ck_max_rx); + exit(-1); + } + //ck->rx_A = (double*)malloc(sizeof(double) * ii); + //ck->rx_b = (double*)malloc(sizeof(double) * ii); + //ck->rx_E = (double*)malloc(sizeof(double) * ii); + + //ck->rx_nu = (int*)malloc(sizeof(int) * ii*__ck_max_rx_order*2); + //ck->rx_nuk = (int*)malloc(sizeof(int) * ii*__ck_max_rx_order*2); + //ck->rx_sumnu = (int*)malloc(sizeof(int) * ii); + + //ck->rx_info = (int*)malloc(sizeof(int) * ii); + + for (int i = 0; i < ii; ++i) + { + ck->rx_A[i] = rx_A[i]; + ck->rx_b[i] = rx_b[i]; + ck->rx_E[i] = rx_E[i]; + if (verbose) printf("%3d: %e %e %e\n", i, ck->rx_A[i],ck->rx_b[i],ck->rx_E[i]); + + int sumnu = 0; + for (int n = 0; n < __ck_max_rx_order*2; ++n) + { + //ck->rx_nu [i*__ck_max_rx_order*2 +n] = rx_nu [i*__ck_max_rx_order*2 +n]; + //ck->rx_nuk[i*__ck_max_rx_order*2 +n] = rx_nuk[i*__ck_max_rx_order*2 +n]; + ck->rx_nu [i][n] = rx_nu [i*__ck_max_rx_order*2 +n]; + ck->rx_nuk[i][n] = rx_nuk[i*__ck_max_rx_order*2 +n]; + + //sumnu += ck->rx_nu [i*__ck_max_rx_order*2 +n]; + sumnu += ck->rx_nu[i][n]; + //printf("%3d: nu, nuk=%d %d\n", i, nu[n], nuk[n]); + } + ck->rx_sumnu[i] = sumnu; + + // Initialize the rxn info flag + ck->rx_info[i] = __rx_flag_nil; + } + + // ... Reversible reaction with explicit parameters ... + ck->n_reversible_reactions = n_rev; + if (verbose) printf("n_reversible_reactions = %d\n", n_rev); + + if (n_rev > __ck_max_rev_rx) + { + fprintf(stderr,"n_rev > __ck_max_rev_rx %d %d\n", n_rev, __ck_max_rev_rx); + exit(-1); + } + + if (n_rev > 0) + { + //ck->rx_rev_idx = (int *)malloc(sizeof(int ) * n_rev); + //ck->rx_rev_A = (double*)malloc(sizeof(double) * n_rev); + //ck->rx_rev_b = (double*)malloc(sizeof(double) * n_rev); + //ck->rx_rev_E = (double*)malloc(sizeof(double) * n_rev); + + for (int n = 0; n < n_rev; ++n) + { + ck->rx_rev_idx[n] = rx_rev_idx[n]; + ck->rx_rev_A[n] = rx_rev_A[n]; + ck->rx_rev_b[n] = rx_rev_b[n]; + ck->rx_rev_E[n] = rx_rev_E[n]; + + //printf("%3d: [%3d], rev_A = %e, rev_b = %f, rev_E = %e; \n", n, ck->rx_rev_idx[n], ck->rx_rev_A[n], ck->rx_rev_b[n], ck->rx_rev_E[n]); + + int k = ck->rx_rev_idx[n]; + __enable(ck->rx_info[k], __rx_flag_rparams); + } + } + + // ... Irreversible reactions ... + ck->n_irreversible_reactions = n_irrev; + if (verbose) printf("n_irreversible_reactions = %d\n", n_irrev); + + if (n_irrev > __ck_max_irrev_rx) + { + fprintf(stderr,"n_irrev > __ck_max_irrev_rx %d %d\n", n_irrev, __ck_max_irrev_rx); + exit(-1); + } + + if (n_irrev > 0) + { + //ck->rx_irrev_idx = (int*)malloc(sizeof(int) * n_irrev); + + for (int n = 0; n < n_irrev; ++n) + { + ck->rx_irrev_idx[n] = rx_irrev_idx[n]; + + int k = ck->rx_irrev_idx[n]; + __enable(ck->rx_info[k], __rx_flag_irrev); + if (verbose) printf("%3d: is irreversible\n", k); + } + } + + // ... 3rd-body efficiencies for pressure dependence ... + ck->n_thdbdy = n_thdbdy; + if (verbose) printf("n_thdbdy = %d\n", n_thdbdy); + + if (n_thdbdy > __ck_max_thdbdy_rx) + { + fprintf(stderr,"n_thdbdy > __ck_max_thdbdy_rx %d %d\n", n_thdbdy, __ck_max_thdbdy_rx); + exit(-1); + } + if (n_thdbdy > 0) + { + //ck->rx_thdbdy_idx = (int*)malloc(sizeof(int) * n_thdbdy); + //ck->rx_thdbdy_offset = (int*)malloc(sizeof(int) * n_thdbdy+1); + + for (int n = 0; n < n_thdbdy; ++n) + { + ck->rx_thdbdy_idx[n] = rx_thdbdy_idx[n]; + + int k = ck->rx_thdbdy_idx[n]; + __enable(ck->rx_info[k], __rx_flag_thdbdy); + if (verbose) printf("%d, rxn %d is third-body\n", n, k); + + //printf("%d, ck->rx_thdbdy_idx=%d, ck->rx_thdbdy_offset=%d, nsp=%d\n", n, ck->rx_thdbdy_idx[n], ck->rx_thdbdy_offset[n], n_sp); + } + + for (int n = 0; n <= n_thdbdy; ++n) + ck->rx_thdbdy_offset[n] = rx_thdbdy_offset[n]; + //printf("n_coefs=%d\n", n_thdbdy_coefs); + + int n_thdbdy_coefs = rx_thdbdy_offset[n_thdbdy]; + + if (n_thdbdy_coefs > __ck_max_thdbdy_coefs) + { + fprintf(stderr,"n_thdbdy_coefs > __ck_max_thdbdy_coefs %d %d\n", n_thdbdy_coefs, __ck_max_thdbdy_coefs); + exit(-1); + } + + //ck->rx_thdbdy_spidx = (int*)malloc(sizeof(int) *n_thdbdy_coefs); + //ck->rx_thdbdy_alpha = (double*)malloc(sizeof(double) *n_thdbdy_coefs); + + for (int i = 0; i < n_thdbdy_coefs; ++i) + { + ck->rx_thdbdy_spidx[i] = rx_thdbdy_spidx[i]; + ck->rx_thdbdy_alpha[i] = rx_thdbdy_alpha[i]; + } + } + + // ... Fall-off pressure dependencies ... + ck->n_falloff = n_falloff; + if (verbose) printf("n_falloff = %d\n", n_falloff); + + if (n_falloff > __ck_max_falloff_rx) + { + fprintf(stderr,"n_falloff > __ck_max_falloff_rx %d %d\n", n_falloff, __ck_max_falloff_rx); + exit(-1); + } + + if (n_falloff > 0) + { + //ck->rx_falloff_idx = (int*)malloc(sizeof(int) * n_falloff); + //ck->rx_falloff_spidx = (int*)malloc(sizeof(int) * n_falloff); + //ck->rx_falloff_params = (double*)malloc(sizeof(double) * n_falloff*__ck_max_falloff_params); + + for (int n = 0; n < n_falloff; ++n) + { + ck->rx_falloff_idx[n] = rx_falloff_idx[n]; + ck->rx_falloff_spidx[n] = rx_falloff_spidx[n]; + + for (int i = 0; i < __ck_max_falloff_params; ++i) + ck->rx_falloff_params[n][i] = rx_falloff_params[n*__ck_max_falloff_params+i]; + //ck->rx_falloff_params[n*__ck_max_falloff_params+i] = rx_falloff_params[n*__ck_max_falloff_params+i]; + + int type = rx_falloff_type[n]; + + int k = ck->rx_falloff_idx[n]; + __enable(ck->rx_info[k], __rx_flag_falloff); + if (type == 1) { + printf("SRI fall-off rxn not ready\n"); + exit(-1); + __enable(ck->rx_info[k], __rx_flag_falloff_sri); + if (type == 2) + __enable(ck->rx_info[k], __rx_flag_falloff_sri5); + } + else if (type == 3) { + __enable(ck->rx_info[k], __rx_flag_falloff_troe); + if (type == 4) + __enable(ck->rx_info[k], __rx_flag_falloff_troe4); + } + + if (verbose) printf("falloff: %3d, %3d, %3d, %3d\n", n, ck->rx_falloff_idx[n], ck->rx_falloff_spidx[n], type); + } + } + + // Scratch space ... + //ck->lenrwk_ = 2*ck->n_species + 4*ck->n_reactions; + //ck->rwk_ = (double *) malloc(sizeof(double)*ck->lenrwk_); + + return ck; +} + +void ck_destroy (ckdata_t **ck_) +{ + if (ck_ == NULL) + return; + + ckdata_t *ck = *ck_; + if (ck == NULL) + return; + + //if (ck->sp_name) free(ck->sp_name); + /* if (ck->sp_mwt ) free(ck->sp_mwt ); + + if (ck->th_tmid) free(ck->th_tmid); + if (ck->th_alo ) free(ck->th_alo ); + if (ck->th_ahi ) free(ck->th_ahi ); + + if (ck->rx_A) free(ck->rx_A); + if (ck->rx_b) free(ck->rx_b); + if (ck->rx_E) free(ck->rx_E); + if (ck->rx_nu) free(ck->rx_nu); + if (ck->rx_nuk) free(ck->rx_nuk); + if (ck->rx_sumnu) free(ck->rx_sumnu); + + if (ck->rx_rev_A) free(ck->rx_rev_A); + if (ck->rx_rev_b) free(ck->rx_rev_b); + if (ck->rx_rev_E) free(ck->rx_rev_E); + if (ck->rx_rev_idx) free(ck->rx_rev_idx); + + if (ck->rx_irrev_idx) free(ck->rx_irrev_idx); + + if (ck->rx_thdbdy_idx) free(ck->rx_thdbdy_idx); + if (ck->rx_thdbdy_offset) free(ck->rx_thdbdy_offset); + if (ck->rx_thdbdy_spidx) free(ck->rx_thdbdy_spidx); + if (ck->rx_thdbdy_alpha) free(ck->rx_thdbdy_alpha); + + if (ck->rx_falloff_idx) free(ck->rx_falloff_idx); + if (ck->rx_falloff_spidx) free(ck->rx_falloff_spidx); + if (ck->rx_falloff_params) free(ck->rx_falloff_params); + + if (ck->rx_info) free(ck->rx_info); + + if (ck->rwk_) free (ck->rwk_); */ + + free (ck); +} + +#endif // __OPENCL_VERSION__ + +__inline size_t ck_lenrwk (__ckdata_attr const ckdata_t *ck) { return 2*ck->n_species + 4*ck->n_reactions; } + +__inline double compute_H_RT (const int k, const double T, __ckdata_attr const ckdata_t* ck) +{ + //return a[0] + a[5] / T + T * (a[1] / 2.0 + T * (a[2] / 3.0 + T * (a[3] / 4.0 + T * a[4] / 5.0))); + + #define __equ(__a) (__a[0] + __a[5] / T + T * (__a[1] / 2.0 + T * (__a[2] / 3.0 + T * (__a[3] / 4.0 + T * __a[4] / 5.0)))) + +#if defined(__OPENCL_VERSION__) && (0) + return select(__equ((ck->th_alo[k])), __equ((ck->th_ahi[k])), (long)isgreater(T, ck->th_tmid[k])); +#else + if (T > ck->th_tmid[k]) + return __equ((ck->th_ahi[k])); + else + return __equ((ck->th_alo[k])); +#endif // __OPENCL_VERSION__ + + #undef __equ +} + +__inline double compute_Cp_R (const int k, const double T, __ckdata_attr const ckdata_t *ck) +{ + // Cp / R = Sum_(i=1)^(5){ a_i * T^(i-1) } + + //return a[0] + T * (a[1] + T * (a[2] + T * (a[3] + T * a[4]))); + #define __equ(__a) ( __a[0] + T * (__a[1] + T * (__a[2] + T * (__a[3] + T * __a[4]))) ) + +#if defined(__OPENCL_VERSION__) && (0) + return select(__equ((ck->th_alo[k])), __equ((ck->th_ahi[k])), (long)isgreater(T, ck->th_tmid[k])); +#else + if (T > ck->th_tmid[k]) + return __equ((ck->th_ahi[k])); + else + return __equ((ck->th_alo[k])); +#endif // __OPENCL_VERSION__ + + #undef __equ +} + +// Mean molecular weight given mole fractions ... g / mol +__inline double ckmmwx (__global const double x[], __ckdata_attr const ckdata_t *ck) +{ + // = Sum_k { x_k * w_k } + double mean_mwt = 0.0; + for (int k = 0; k < ck->n_species; ++k) + mean_mwt += x[__getIndex(k)] * ck->sp_mwt[k]; + + return mean_mwt; +} + +// Mean molecular weight given mass fractions ... g / mol +__inline double ckmmwy (__global const double y[], __ckdata_attr const ckdata_t *ck) +{ + // = 1 / Sum_k { y_k / w_k } + double sumyow = 0.0; + for (int k = 0; k < ck->n_species; ++k) + sumyow += (y[__getIndex(k)] / ck->sp_mwt[k]); + + return 1.0 / sumyow; +} + +// Return pointer to molecular weights ... g / mol +//__inline __global const double* ckwt (__ckdata_attr const ckdata_t *ck) +//{ +// return ck->sp_mwt; +//} + +// Return pointer to internal real scratch array +//double *ckrwk (const ckdata_t *ck) +//{ +// return ck->rwk_; +//} + +// Species enthalpies in mass units given temperature ... erg / g +__inline void ckhms (const double T, __global double *restrict h, __ckdata_attr const ckdata_t *ck) +{ + const double RUT = __RU__ * T; + + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < ck->n_species; ++k) + { + double h_k = compute_H_RT(k, T, ck); + h_k *= (RUT / ck->sp_mwt[k]); + + h[__getIndex(k)] = h_k; + + //h[k] *= (__RU__ / ck->sp_mwt[k]); + //h[k] *= T; + } +} +// Species internal energy in mass units given temperature ... erg / g +__inline void ckums (const double T, double *restrict u, __ckdata_attr const ckdata_t *ck) +{ + const double RUT = __RU__ * T; + + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < ck->n_species; ++k) + { + // U = H - RT + double u_k = compute_H_RT(k, T, ck) - 1.0; + u_k *= (RUT / ck->sp_mwt[k]); + + u[__getIndex(k)] = u_k; + + //u[k] *= (__RU__ / ck->sp_mwt[k]); + //u[k] *= T; + } +} +// Species Cp in mass units given temperature ... erg / (g * k) +__inline void ckcpms (const double T, __global double *restrict cp, __ckdata_attr const ckdata_t *ck) +{ + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < ck->n_species; ++k) + { + double cp_k = compute_Cp_R(k, T, ck); + cp_k *= (__RU__ / ck->sp_mwt[k]); + + cp[__getIndex(k)] = cp_k; + } +} +// Species Cv in mass units given temperature ... erg / (g * k) +__inline void ckcvms (const double T, __global double *restrict cv, __ckdata_attr const ckdata_t *ck) +{ + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < ck->n_species; ++k) + { + //cv[k] = compute_Cp_R(k, T, ck) - 1.0; + //cv[k] *= (RU / ck->sp_mwt[k]); + + double cv_k = compute_Cp_R(k, T, ck) - 1.0; + cv_k *= (__RU__ / ck->sp_mwt[k]); + + cv[__getIndex(k)] = cv_k; + } +} +// Mixture enthalpy in mass units given mass fractions and temperature ... erg / g +__inline double ckhbms (const double T, __global double y[], __ckdata_attr const ckdata_t *ck) +{ + //const ValueType RUT = RU * T; + double h_mix = 0.0; + + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < ck->n_species; ++k) + { + double h_k = compute_H_RT(k, T, ck); + //h_k *= (RUT / ck->sp_mwt[k]); + h_k /= ck->sp_mwt[k]; + //h_mix += (y[k] * h_k); + h_k *= y[__getIndex(k)]; + h_mix += h_k; + } + + //return h_mix; + //return h_mix * RUT; + h_mix *= (T * __RU__); + return h_mix; +} + +// Mixture internal energy in mass units given mass fractions and temperature ... erg / g +__inline double ckubms (const double T, __global const double y[], __ckdata_attr const ckdata_t *ck) +{ + double u_mix = 0.0; + + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < ck->n_species; ++k) + { + const double u_k = compute_H_RT(k, T, ck) - 1.0; + + u_mix += (u_k * y[__getIndex(k)] / ck->sp_mwt[k]); + } + + return (u_mix * __RU__ * T); +} + +// Mixture Cp in mass units given mass fractions and temperature ... erg / (g * k) +__inline double ckcpbs (const double T, __global const double y[], __ckdata_attr const ckdata_t *ck) +{ + double cp_mix = 0.; + + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < ck->n_species; ++k) + { + double cp_k = compute_Cp_R(k, T, ck); + cp_k *= (__RU__ / ck->sp_mwt[k]); + cp_k *= y[__getIndex(k)]; + cp_mix += cp_k; + //cp_mix += (y[k] * cp_k); + } + + return cp_mix; +} + +// Mixture Cv in mass units given mass fractions and temperature ... erg / (g * k) +__inline double ckcvbs (const double T, __global const double y[], __ckdata_attr const ckdata_t *ck) +{ + double cv_mix = 0.; + + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < ck->n_species; ++k) + { + //const double cv_k = compute_Cp_R(k, T, ck) - 1.0; + //cv_mix += (cv_k * y[k] / ck->sp_mwt[k]); + + double cv_k = compute_Cp_R(k, T, ck) - 1.0; + cv_k *= (__RU__ / ck->sp_mwt[k]); + cv_k *= y[__getIndex(k)]; + + cv_mix += cv_k; + } + + //return (cv_mix * RU); + return cv_mix; +} + +// Mixture Cp in molar units given mole fractions and temperature ... erg / (g * k) +__inline double ckcpbl (const double T, __global const double x[], __ckdata_attr const ckdata_t *ck) +{ + double cp_mix = 0.; + + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < ck->n_species; ++k) + { + const double cp_k = compute_Cp_R(k, T, ck); + + cp_mix += (cp_k * x[__getIndex(k)]); + } + + return (cp_mix * __RU__); +} + +// Species S/R - H/RT ... special function. +__inline void cksmh (const double T, + const double logT, + __global double *restrict smh, + __ckdata_attr const ckdata_t *ck) +{ + //const double logTm1 = log(T) - 1.; + const double logTm1 = logT - 1.; + const double invT = 1. / T; + const double T1 = T / 2.; + const double T2 = T*T / 6.; + const double T3 = T*T*T / 12.; + const double T4 = T*T*T*T / 20.; + + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < ck->n_species; ++k) + { + #define __equ(__a) ( __a[0] * logTm1 + T1 * __a[1] + T2 * __a[2] + T3 * __a[3] + T4 * __a[4] - __a[5] * invT + __a[6] ) + +#if defined(__OPENCL_VERSION__) && (0) + smh[__getIndex(k)] = select(__equ((ck->th_alo[k])), __equ((ck->th_ahi[k])), (long)isgreater(T, ck->th_tmid[k])); +#else + if (T > ck->th_tmid[k]) + smh[__getIndex(k)] = __equ((ck->th_ahi[k])); + else + smh[__getIndex(k)] = __equ((ck->th_alo[k])); +#endif // __OPENCL_VERSION__ + + #undef __equ + } +} + +// Mixture density given pressure, temperature and mass fractions ... g / cm^3 +__inline double ckrhoy (const double p, const double T, __global const double y[], __ckdata_attr const ckdata_t *ck) +{ + //const double mean_mwt = ckmmwy(y, ck); + //const ValueType mean_mwt = ckmmwy(y, ck); + double mean_mwt = ckmmwy(y, ck); + + // rho = p / ( * T) = p / (RU / * T) + + //return p / (T * RU / mean_mwt); + mean_mwt *= p; + mean_mwt /= T; + mean_mwt /= __RU__; + return mean_mwt; +} + +// Mixture pressure given mixture density, temperature and mass fractions ... dyne / cm^2 +__inline double ckpy (const double rho, const double T, __global const double y[], __ckdata_attr const ckdata_t *ck) +{ + const double mean_mwt = ckmmwy(y, ck); + + // p = rho * (RU / ) * T + + //return rho * T * RU / mean_mwt; + return (rho * T / mean_mwt) * __RU__; +} +// Compute mass fractions given mole fractions +__inline void ckxty (__global const double *restrict x, __global double *restrict y, __ckdata_attr const ckdata_t *ck) +{ + // y_k = x_k * w_k / + const double mean_mwt_inv = 1. / ckmmwx(x,ck); + + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < ck->n_species; ++k) + y[__getIndex(k)] = x[__getIndex(k)] * (ck->sp_mwt[k] * mean_mwt_inv); +} +// Compute the molar concentration given rho/y_k +__inline void ckytcr (const double rho, __global const double *restrict y, __global double *restrict c, __ckdata_attr const ckdata_t *ck) +{ + // [c]_k = rho * y_k / w_k + + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < ck->n_species; ++k) + { + double c_k = rho * y[__getIndex(k)] / ck->sp_mwt[k]; + c[__getIndex(k)] = c_k; + } +} +// Compute the molar concentration given p/T/y_k +__inline void ckytcp (const double p, const double T, __global const double *restrict y, __global double *restrict c, __ckdata_attr const ckdata_t *ck) +{ + // [c]_k = rho * y_k / w_k + const double rho = ckrhoy (p, T, y, ck); + + //ckytcr (rho, y, c, ck); + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < ck->n_species; ++k) + { + //c[k] = rho * y[k] / ck->sp_mwt[k]; + double c_k = rho * y[__getIndex(k)] / ck->sp_mwt[k]; + c[__getIndex(k)] = c_k; + } +} + +// Compute temperature-dependent molar forward/reverse reaction rates +// ... utility function ... +__inline void ckratt_ (const double T, + __global double *restrict smh, + __global double *restrict eqk, + __global double *restrict rkf, + __global double *restrict rkr, + __ckdata_attr const ckdata_t *ck) +{ + const int kk = ck->n_species; + const int ii = ck->n_reactions; + + const double logT = log(T); + const double invT = 1.0 / T; + const double pfac = __PA__ / (__RU__ * T); // (dyne / cm^2) / (erg / mol / K) / (K) + + // I. Temperature-dependent rates ... + + // S/R - H/RT ... only needed for equilibrium. + cksmh (T, logT, smh, ck); + + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int i = 0; i < ii; ++i) + { + // Basic Arrhenius rates: A * exp( logT * b - E_R / T) + rkf[__getIndex(i)] = ck->rx_A[i] * exp(ck->rx_b[i] * logT - ck->rx_E[i] * invT); + } + + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int i = 0; i < ii; ++i) + { + // Irreversible reaction ... + if (__is_enabled(ck->rx_info[i], __rx_flag_irrev)) + { + rkr[__getIndex(i)] = 0.0; + //eqk[i] = 0.0; + } + // Reversible parameters ... + else if (__is_enabled(ck->rx_info[i], __rx_flag_rparams)) + { + rkr[__getIndex(i)] = ck->rx_rev_A[i] * exp(ck->rx_rev_b[i] * logT - ck->rx_rev_E[i] * invT); + //eqk[i] = rkf[i] / rkr[i]; + } + // Use equilibrium for reversible rate ... + else + { + // Sum_k { nu_k * (S/R - H/RT)_k } + + #define __nu (ck->rx_nu[i]) + #define __nuk (ck->rx_nuk[i]) + + double sumsmh = (__nu[0] * smh[__getIndex(__nuk[0])]); + if (__nuk[1] != -1) sumsmh += (__nu[1] * smh[__getIndex(__nuk[1])]); + if (__nuk[2] != -1) sumsmh += (__nu[2] * smh[__getIndex(__nuk[2])]); + sumsmh += (__nu[3] * smh[__getIndex(__nuk[3])]); + if (__nuk[4] != -1) sumsmh += (__nu[4] * smh[__getIndex(__nuk[4])]); + if (__nuk[5] != -1) sumsmh += (__nu[5] * smh[__getIndex(__nuk[5])]); + + #undef __nu + #undef __nuk + + //eqk[__getIndex(i)] = exp(fmin(sumsmh, __exparg__)); + double eqk_ = exp(fmin(sumsmh, __exparg__)); + + if (ck->rx_sumnu[i] != 0) + eqk_ *= __powi(pfac,ck->rx_sumnu[i]); + //eqk[__getIndex(i)] *= __powi(pfac,ck->rx_sumnu[i]); + + //if (!(ck->rx_info[i] & __rx_flag_irrev)) + //rkr[__getIndex(i)] = rkf[__getIndex(i)] / fmax(eqk[__getIndex(i)],__small__); + rkr[__getIndex(i)] = rkf[__getIndex(i)] / fmax(eqk_,__small__); + } + } + +} +__inline void ckratc_ (const double T, + __global const double *restrict c, + __global double *restrict ctb, + __global double *restrict rkf, + __global double *restrict rkr, + __ckdata_attr const ckdata_t *ck) +{ + const int kk = ck->n_species; + const int ii = ck->n_reactions; + + const double logT = log(T); + const double invT = 1.0 / T; + + // II. Concentration-dependent rates ... + + for (int i = 0; i < ii; ++i) + ctb[__getIndex(i)] = 1.0; + + // Third-body reactions ... + if (ck->n_thdbdy > 0) + { + double ctot = 0.0; + for (int k = 0; k < kk; ++k) + ctot += c[__getIndex(k)]; + + for (int n = 0; n < ck->n_thdbdy; ++n) + { + const int rxn_idx = ck->rx_thdbdy_idx[n]; + + ctb[__getIndex(rxn_idx)] = ctot; + + // Add in the specific efficiencies ... + + for (int m = ck->rx_thdbdy_offset[n]; m < ck->rx_thdbdy_offset[n+1]; ++m) + { + const int k = ck->rx_thdbdy_spidx[m]; + ctb[__getIndex(rxn_idx)] += (ck->rx_thdbdy_alpha[m] - 1.0) * c[__getIndex(k)]; + } + } + } + + // Fall-off pressure dependencies ... + if (ck->n_falloff > 0) + { + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int n = 0; n < ck->n_falloff; ++n) + { + const int rxn_idx = ck->rx_falloff_idx[n]; + + // Concentration of the third-body ... could be a specific species, too. + double cthb; + if (ck->rx_falloff_spidx[n] != -1) + { + cthb = ctb[__getIndex(rxn_idx)]; + ctb[__getIndex(rxn_idx)] = 1.0; + } + else + cthb = c[ __getIndex( ck->rx_falloff_spidx[n] ) ]; + + #define __fpar (ck->rx_falloff_params[n]) + + // Low-pressure limit rate ... + double rklow = __fpar[0] * exp(__fpar[1] * logT - __fpar[2] * invT); + + // Reduced pressure ... + double pr = rklow * cthb / rkf[__getIndex(rxn_idx)]; + + // Correction ... k_infty (pr / (1+pr)) * F() + double p_cor; + + // Different F()'s ... + //if (ck->rx_info[rxn_idx] & __rx_flag_falloff_sri) + //{ + // printf("SRI fall-off rxn not ready\n"); + // exit(-1); + //} + //else if (ck->rx_info[rxn_idx] & __rx_flag_falloff_troe) + if (__is_enabled(ck->rx_info[rxn_idx], __rx_flag_falloff_troe)) + { + // 3-parameter Troe form ... + double Fcent = (1.0 - __fpar[3]) * exp(-T / __fpar[4]) + __fpar[3] * exp(-T / __fpar[5]); + + // Additional 4th (T**) parameter ... + if (__is_enabled(ck->rx_info[rxn_idx], __rx_flag_falloff_troe4)) + Fcent += exp(-__fpar[6] * invT); + + double log_Fc = log10( fmax(Fcent,__small__) ); + double eta = 0.75 - 1.27 * log_Fc; + double log_pr = log10( fmax(pr,__small__) ); + double plus_c = log_pr - (0.4 + 0.67 * log_Fc); + //double _tmp = plus_c / (eta - 0.14 * plus_c); + double log_F = log_Fc / (1.0 + sqr(plus_c / (eta - 0.14 * plus_c))); + double Fc = exp10(log_F); + + p_cor = Fc * (pr / (1.0 + pr)); + } + else // Lindermann form + { + p_cor = pr / (1.0 + pr); + } + + #undef __fpar + + rkf[__getIndex(rxn_idx)] *= p_cor; + rkr[__getIndex(rxn_idx)] *= p_cor; + //printf("%3d, %3d, %e, %e\n", n, rxn_idx, ck->rx_info[rxn_idx], p_cor, cthb); + } + + } // fall-off's + + // II. Stoichiometry rates ... + +//#ifdef __MIC__ +// #warning 'ivdep for Stoichiometric rates' + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif +//#endif + for (int i = 0; i < ii; ++i) + { + #define __nu (ck->rx_nu[i]) + #define __nuk (ck->rx_nuk[i]) + + double rkf_ = rkf[__getIndex(i)] * ctb[__getIndex(i)]; + double rkr_ = rkr[__getIndex(i)] * ctb[__getIndex(i)]; + + rkf_ *= __powu( c[__getIndex(__nuk[0])],-__nu[0]); + if (__nuk[1] != -1) { rkf_ *= __powu( c[__getIndex(__nuk[1])],-__nu[1]); + if (__nuk[2] != -1) rkf_ *= __powu( c[__getIndex(__nuk[2])],-__nu[2]); + } + + rkr_ *= __powu( c[__getIndex(__nuk[3])], __nu[3]); + if (__nuk[4] != -1) { rkr_ *= __powu( c[__getIndex(__nuk[4])], __nu[4]); + if (__nuk[5] != -1) rkr_ *= __powu( c[__getIndex(__nuk[5])], __nu[5]); + } + + #undef __nu + #undef __nuk + + rkf[__getIndex(i)] = rkf_; + rkr[__getIndex(i)] = rkr_; + } +} + +void ckwyp (const double p, + const double T, + __global const double *restrict y, + __global double *restrict wdot, + __ckdata_attr const ckdata_t *ck, + __global double rwk[]) +{ + const int kk = ck->n_species; + const int ii = ck->n_reactions; + + __global double *rkf = rwk; + __global double *rkr = rkf + __getIndex(ii); + __global double *ctb = rkr + __getIndex(ii); + __global double *c = ctb + __getIndex(ii); + __global double *smh = c; + //double * restrict eqk = ctb; + + // Compute temperature-dependent forward/reverse rates ... mol / cm^3 / s + //ckratt_ (T, smh, eqk, rkf, rkr, ck); + ckratt_ (T, smh, 0, rkf, rkr, ck); + + // Convert to molar concentrations ... mol / cm^3 + ckytcp (p, T, y, c, ck); + + // Compute concentration-dependent forward/reverse rates ... mol / cm^3 / s + ckratc_ (T, c, ctb, rkf, rkr, ck); + + // Compute species net production rates ... mol / cm^3 / s + + for (int k = 0; k < kk; ++k) + wdot[__getIndex(k)] = 0.0; + + for (int i = 0; i < ii; ++i) + { + const double rop = rkf[__getIndex(i)] - rkr[__getIndex(i)]; + + #define __nu (ck->rx_nu[i]) + #define __nuk (ck->rx_nuk[i]) + + wdot[__getIndex(__nuk[0])] += (rop * __nu[0]); + if (__nuk[1] != -1) { wdot[__getIndex(__nuk[1])] += (rop * __nu[1]); + if (__nuk[2] != -1) wdot[__getIndex(__nuk[2])] += (rop * __nu[2]); + } + + wdot[__getIndex(__nuk[3])] += (rop * __nu[3]); + if (__nuk[4] != -1) { wdot[__getIndex(__nuk[4])] += (rop * __nu[4]); + if (__nuk[5] != -1) wdot[__getIndex(__nuk[5])] += (rop * __nu[5]); + } + + #undef __nu + #undef __nuk + } +} +/*void ckwc (const double T, double const c[], double wdot[], const ckdata_t *ck) +{ + const int kk = ck->n_species; + const int ii = ck->n_reactions; + + double *rkf = ck->rwk_; + double *rkr = rkf + ii; + double *ctb = rkr + ii; + double *smh = ctb + ii; + double *eqk = ctb; + + // Compute temperature-dependent forward/reverse rates ... mol / cm^3 / s + ckratt_ (T, smh, eqk, rkf, rkr, ck); + + // Compute concentration-dependent forward/reverse rates ... mol / cm^3 / s + ckratc_ (T, c, ctb, rkf, rkr, ck); + + // Compute species net production rates ... mol / cm^3 / s + + for (int k = 0; k < kk; ++k) + wdot[k] = 0.0; + + for (int i = 0; i < ii; ++i) + { + const double rop = rkf[i] - rkr[i]; + + const int *nu = &ck->rx_nu[i*__ck_max_rx_order*2]; + const int *nuk = &ck->rx_nuk[i*__ck_max_rx_order*2]; + + wdot[nuk[0]] += (rop * nu[0]); + if (nuk[1] != -1) { wdot[nuk[1]] += (rop * nu[1]); + if (nuk[2] != -1) wdot[nuk[2]] += (rop * nu[2]); + } + + wdot[nuk[3]] += (rop * nu[3]); + if (nuk[4] != -1) { wdot[nuk[4]] += (rop * nu[4]); + if (nuk[5] != -1) wdot[nuk[5]] += (rop * nu[5]); + } + } +}*/ + +// Meta-function to compute RHS for constant-pressure reaction system +void ckrhs (const double p, + const double T, + __global const double y[], + __global double ydot[], + __ckdata_attr const ckdata_t *ck, + __global double rwk[]) +{ + const int kk = ck->n_species; + + /* Compute local density given p/T/y_k */ + //const double rho = ckrhoy(p, T, y, ck); + + /* Compute the molar concentration ( mol / cm^3 ) */ + //ckytcr (rho, y, ydot /* as c[] */, ck); + + /* Compute molar reaction rate. (mol / (s*cm^3) */ + //ckwc (T, ydot /* as c[]*/, ydot, ck); + ckwyp (p, T, y, ydot, ck, rwk); + + /* Compute mixture Cp (ergs / gm*K) */ + const double cp_mix = ckcpbs(T, y, ck); + + /* Compute species enthalpy (ergs / K) */ + ckhms(T, rwk, ck); + + /* Extract the molecular weights of the species ... this could just be a pointer. */ + const double rho = ckrhoy(p, T, y, ck); + + double Tdot = 0.0; + for (int k = 0; k < kk; ++k) + { + /* Convert from molar to mass units. */ + ydot[__getIndex(k)] *= ck->sp_mwt[k]; + ydot[__getIndex(k)] /= rho; + + /* Sum up the net enthalpy change. */ + Tdot -= (rwk[__getIndex(k)] * ydot[__getIndex(k)]); + } + + ydot[__getIndex(kk)] = Tdot / cp_mix; + + return; +} diff --git a/opencl/cklib.h b/opencl/cklib.h new file mode 100644 index 0000000..0e98b29 --- /dev/null +++ b/opencl/cklib.h @@ -0,0 +1,186 @@ +#ifndef __cklib_h +#define __cklib_h + +#include + +#ifdef __cplusplus +extern "C" +{ +#endif +/* H2CO */ +/*enum { + __ck_max_sp = 14, + __ck_max_rx = 38, + __ck_max_rev_rx = 1, + __ck_max_irrev_rx = 1, + __ck_max_thdbdy_rx = 8, + __ck_max_thdbdy_coefs = 8*10, + __ck_max_falloff_rx = 3, + __ck_max_falloff_params = 8, + + __ck_max_strlen = 16, + __ck_max_th_terms = 7, + __ck_max_rx_order = 3 // 3 reactants/products +};*/ +/* GRI Mech v3 */ +enum { + __ck_max_sp = 53, + __ck_max_rx = 325, + __ck_max_rev_rx = 1, + __ck_max_irrev_rx = 16, + __ck_max_thdbdy_rx = 41, + __ck_max_thdbdy_coefs = 41*10, + __ck_max_falloff_rx = 29, + __ck_max_falloff_params = 8, + + __ck_max_strlen = 16, + __ck_max_th_terms = 7, + __ck_max_rx_order = 3 // 3 reactants/products +}; +/* Ethylene */ +/*enum { + __ck_max_sp = 111, + __ck_max_rx = 784, + __ck_max_rev_rx = 1, + __ck_max_irrev_rx = 2, + __ck_max_thdbdy_rx = 70, + __ck_max_thdbdy_coefs = (__ck_max_thdbdy_rx)*10, + __ck_max_falloff_rx = 62, + __ck_max_falloff_params = 8, + + __ck_max_strlen = 16, + __ck_max_th_terms = 7, + __ck_max_rx_order = 3 // 3 reactants/products +};*/ + +#define __RU__ (8.314e7) +#define __PA__ (1.013250e6) + +#define __small__ (1.e-300) +#define __big__ (1.e+300) +#define __exparg__ (690.775527898) + +// ... binary switches +enum { + __rx_flag_nil = (0), // Arrehius and equilibrium ... normal + __rx_flag_irrev = (1 << 1), // Irreversible rxn + __rx_flag_rparams = (1 << 2), // Reversible with explicit reverse rate params + __rx_flag_thdbdy = (1 << 3), // 3-body efficiencies + __rx_flag_falloff = (1 << 4), // Pressure dependencies ... and types + __rx_flag_falloff_sri = (1 << 5), + __rx_flag_falloff_troe = (1 << 6), + __rx_flag_falloff_sri5 = (1 << 7), + __rx_flag_falloff_troe4 = (1 << 7) +}; + +// ... Switch functions (for readability) +#define __is_enabled(__info__, __opt__) ( __info__ & __opt__ ) +#define __enable(__info__, __opt__) ( __info__ |= __opt__ ) +#define __disable(__info__, __opt__) ( __info__ &= ~(__opt__) ) + +typedef struct _ckdata_s +{ + // Species info + + int n_species; + + //char** sp_name; + double sp_mwt[__ck_max_sp];//double* sp_mwt; + + // Thermo info + double th_tmid[__ck_max_sp];//double* th_tmid; + //double th_alo[__ck_max_sp * __ck_max_th_terms];//double* th_alo; + //double th_ahi[__ck_max_sp * __ck_max_th_terms];//double* th_ahi; + double th_alo[__ck_max_sp][__ck_max_th_terms];//double* th_alo; + double th_ahi[__ck_max_sp][__ck_max_th_terms];//double* th_ahi; + + // Reaction info + + int n_reactions; + + double rx_A[__ck_max_rx];//double* rx_A; + double rx_b[__ck_max_rx]; + double rx_E[__ck_max_rx]; // normalized by R already ... + + //int rx_nu[__ck_max_rx * __ck_max_rx_order*2]; + //int rx_nuk[__ck_max_rx * __ck_max_rx_order*2]; + int rx_nu[__ck_max_rx][__ck_max_rx_order*2]; + int rx_nuk[__ck_max_rx][__ck_max_rx_order*2]; + int rx_sumnu[__ck_max_rx]; + + // Reversible reactions with explicit reversible parameters + int n_reversible_reactions; + + int rx_rev_idx[__ck_max_rev_rx]; + double rx_rev_A[__ck_max_rev_rx]; + double rx_rev_b[__ck_max_rev_rx]; + double rx_rev_E[__ck_max_rev_rx]; + + // Irreversible reactions ... + int n_irreversible_reactions; + + int rx_irrev_idx[__ck_max_irrev_rx]; + + // 3rd-body efficiencies for pressure dependent reactions ... + int n_thdbdy; + + int rx_thdbdy_idx[__ck_max_thdbdy_rx]; + int rx_thdbdy_offset[__ck_max_thdbdy_rx+1]; + int rx_thdbdy_spidx[__ck_max_thdbdy_coefs]; + double rx_thdbdy_alpha[__ck_max_thdbdy_coefs]; + + // Fall-off reactions ... + int n_falloff; + + int rx_falloff_idx[__ck_max_falloff_rx]; + int rx_falloff_spidx[__ck_max_falloff_rx]; + //double rx_falloff_params[__ck_max_falloff_rx * __ck_max_falloff_params]; + double rx_falloff_params[__ck_max_falloff_rx][__ck_max_falloff_params]; + + int rx_info[__ck_max_rx]; + + // Internal Scratch data + //int lenrwk_; + //double* rwk_; +} +ckdata_t; + +ckdata_t* ck_create + (int kk, + char* sp_name[], double *sp_mwt, + double *th_tmid, double *th_alo, double *th_ahi, + int ii, + double *rx_A, double *rx_b, double *rx_E, + int *rx_nu, int *rx_nuk, + int n_rev, + int *rx_rev_idx, double *rx_rev_A, double *rx_rev_b, double *rx_rev_E, + int n_irrev, + int *rx_irrev_idx, + int n_thdbdy, + int *rx_thdbdy_idx, int *rx_thdbdy_offset, int *rx_thdbdy_spidx, double *rx_thdbdy_alpha, + int n_falloff, + int *rx_falloff_idx, int *rx_falloff_type, int *rx_falloff_spidx, double *rx_falloff_params); + +size_t ck_lenrwk (__ckdata_attr const ckdata_t *ck); +void ck_destroy (ckdata_t **ck); + +double ckcpbs (const double T, __global const double y[], __ckdata_attr const ckdata_t *ck); +double ckrhoy (const double p, const double T, __global const double y[], __ckdata_attr const ckdata_t *ck); +void ckhms (const double T, __global double h[], __ckdata_attr const ckdata_t *ck); +void ckytcp (const double p, const double T, __global const double y[], __global double c[], __ckdata_attr const ckdata_t *ck); +void ckwyp (const double p, const double T, __global const double y[], __global double wdot[], __ckdata_attr const ckdata_t *ck, __global double rwk[]); +void ckrhs (const double p, const double T, __global const double y[], __global double ydot[], __ckdata_attr const ckdata_t *ck, __global double rwk[]); +//double ckrhoy (const double p, const double T, const double y[], const ckdata_t *ck); +//double ckcpbs (const double T, const double y[], const ckdata_t *ck); +//double* ckwt (const ckdata_t *ck); +//double* ckrwk (const ckdata_t *ck); + +int cklib_callback (int neq, double tcur, __global double *y, __global double *ydot, __private void *user_data); + +//void *aligned_malloc (size_t size); + +#ifdef __cplusplus +} +#endif + +#endif diff --git a/opencl/cl_driver.c b/opencl/cl_driver.c new file mode 100644 index 0000000..e512984 --- /dev/null +++ b/opencl/cl_driver.c @@ -0,0 +1,1406 @@ +#include +#include +#include +#include +#include +#include +#include + +#include +#include + +#include +#include +#include +#include + +#define CL_EXEC(__cmd__) {\ + cl_uint _ret = (__cmd__); \ + if (_ret != CL_SUCCESS) \ + { \ + fprintf(stderr,"Error executing CL cmd =\n\t%s\n", #__cmd__); \ + fprintf(stderr,"\tret = %d\n", _ret); \ + fprintf(stderr,"\tline = %d\n", __LINE__); \ + fprintf(stderr,"\tfile = %s\n", __FILE__); \ + exit(-1); \ + } \ + } + +#define __clerror(__errcode) \ + { \ + fprintf(stderr,"errcode = %d ", (__errcode)); \ + if ((__errcode) == CL_INVALID_CONTEXT) \ + fprintf(stderr,"CL_INVALID_CONTEXT\n"); \ + else if ((__errcode) == CL_INVALID_VALUE) \ + fprintf(stderr,"CL_INVALID_VALUE\n"); \ + else if ((__errcode) == CL_INVALID_BUFFER_SIZE) \ + fprintf(stderr,"CL_INVALID_BUFFER_SIZE\n"); \ + else if ((__errcode) == CL_INVALID_HOST_PTR) \ + fprintf(stderr,"CL_INVALID_HOST_PTR\n"); \ + else if ((__errcode) == CL_MEM_OBJECT_ALLOCATION_FAILURE) \ + fprintf(stderr,"CL_MEM_OBJECT_ALLOCATION_FAILURE\n"); \ + else if ((__errcode) == CL_OUT_OF_RESOURCES) \ + fprintf(stderr,"CL_OUT_OF_RESOURCES\n"); \ + else if ((__errcode) == CL_OUT_OF_HOST_MEMORY) \ + fprintf(stderr,"CL_OUT_OF_HOST_MEMORY\n"); \ + } + +int isPower2 (int x) +{ + return ( (x > 0) && ((x & (x-1)) == 0) ); +} +size_t load_source_from_file (const char *flname, char *source_str, size_t source_size) +{ + FILE *fp = fopen(flname, "rb"); + assert (fp != NULL); + + fseek (fp, 0, SEEK_END); + size_t sz = ftell(fp); + rewind (fp); + + assert (sz < source_size); + + sz = fread(source_str, sizeof(char), source_size, fp); + + fclose(fp); + + return sz; +} +int imax(int a, int b) { return (a > b) ? a : b; } +int imin(int a, int b) { return (a < b) ? a : b; } + +size_t write_ckdata_table (const ckdata_t *ck, char *ckobj_name, char *source_str, size_t max_source_size) +{ + size_t sz = 0; + + const int kk = ck->n_species; + const int ii = ck->n_reactions; + + //size_t max_source_size = 0x80000; // 8 MB + //char *str = malloc(sizeof(char)*max_source_size); + char *str = source_str; + + //sz += sprintf(str + sz, "\n#include \n"); + sz += sprintf(str + sz, "\n#define __ckobj_name__ %s\n", ckobj_name); + + if (0) + { + sz += sprintf(str + sz, "\n__constant ckdata_t %s = \n", ckobj_name); + } + else + { + sz += sprintf(str + sz, "\n__constant struct %s_s\n", ckobj_name); + sz += sprintf(str + sz, "{\n"); + sz += sprintf(str + sz, " int n_species;\n"); + sz += sprintf(str + sz, " double sp_mwt[%d];\n", kk); + sz += sprintf(str + sz, " double th_tmid[%d];\n", kk); + sz += sprintf(str + sz, " double th_alo[%d][__ck_max_th_terms];\n", kk); + sz += sprintf(str + sz, " double th_ahi[%d][__ck_max_th_terms];\n", kk); + sz += sprintf(str + sz, " int n_reactions;\n"); + sz += sprintf(str + sz, " double rx_A[%d];\n", ii); + sz += sprintf(str + sz, " double rx_b[%d];\n", ii); + sz += sprintf(str + sz, " double rx_E[%d];\n", ii); + sz += sprintf(str + sz, " int rx_nu[%d][__ck_max_rx_order*2];\n", ii); + sz += sprintf(str + sz, " int rx_nuk[%d][__ck_max_rx_order*2];\n", ii); + sz += sprintf(str + sz, " int rx_sumnu[%d];\n", ii); + sz += sprintf(str + sz, " int n_reversible_reactions;\n"); + sz += sprintf(str + sz, " int rx_rev_idx[%d];\n", imax(1,ck->n_reversible_reactions)); + sz += sprintf(str + sz, " double rx_rev_A[%d];\n", imax(1,ck->n_reversible_reactions)); + sz += sprintf(str + sz, " double rx_rev_b[%d];\n", imax(1,ck->n_reversible_reactions)); + sz += sprintf(str + sz, " double rx_rev_E[%d];\n", imax(1,ck->n_reversible_reactions)); + sz += sprintf(str + sz, " int n_irreversible_reactions;\n"); + sz += sprintf(str + sz, " int rx_irrev_idx[%d];\n", ck->n_irreversible_reactions); + sz += sprintf(str + sz, " int n_thdbdy;\n"); + sz += sprintf(str + sz, " int rx_thdbdy_idx[%d];\n", ck->n_thdbdy); + sz += sprintf(str + sz, " int rx_thdbdy_offset[%d];\n", ck->n_thdbdy+1); + sz += sprintf(str + sz, " int rx_thdbdy_spidx[%d];\n", ck->rx_thdbdy_offset[ck->n_thdbdy]); + sz += sprintf(str + sz, " double rx_thdbdy_alpha[%d];\n", ck->rx_thdbdy_offset[ck->n_thdbdy]); + sz += sprintf(str + sz, " int n_falloff;\n"); + sz += sprintf(str + sz, " int rx_falloff_idx[%d];\n", ck->n_falloff); + sz += sprintf(str + sz, " int rx_falloff_spidx[%d];\n", ck->n_falloff); + sz += sprintf(str + sz, " double rx_falloff_params[%d][__ck_max_falloff_params];\n", ck->n_falloff); + sz += sprintf(str + sz, " int rx_info[%d];\n", ii); + sz += sprintf(str + sz, "} %s = \n", ckobj_name); + } + sz += sprintf(str + sz, "{\n"); + + #define __write_array1(__a, __format, __n) \ + sz += sprintf(str + sz, " .%s = {", #__a); \ + for (int i = 0; i < (__n); ++i) \ + { \ + sz += sprintf(str + sz, __format, ck-> __a [i]); \ + if (i != (__n)-1) \ + sz += sprintf(str + sz, ", "); \ + } \ + sz += sprintf(str + sz, "},\n"); + + #define __write_array2(__a, __format, __m, __n) \ + sz += sprintf(str + sz, " .%s = {", #__a); \ + for (int k = 0; k < (__m); ++k) \ + { \ + sz += sprintf(str + sz, "\t\t{"); \ + for (int i = 0; i < (__n); ++i) \ + { \ + sz += sprintf(str + sz, __format, ck-> __a [k][i]); \ + if (i != (__n)-1) \ + sz += sprintf(str + sz, ", "); \ + } \ + sz += sprintf(str + sz, "}"); \ + if (k != (__m)-1) \ + sz += sprintf(str + sz, ",\n"); \ + } \ + sz += sprintf(str + sz, "},\n"); + + sz += sprintf(str + sz, " .n_species = %d,\n", kk); + + char *dp_format = "%a"; + + __write_array1( sp_mwt, dp_format, kk); + + __write_array1( th_tmid, dp_format, kk); + __write_array2( th_alo, dp_format, kk, __ck_max_th_terms); + __write_array2( th_ahi, dp_format, kk, __ck_max_th_terms); + + sz += sprintf(str + sz, " .n_reactions = %d,\n", ii); + + __write_array1(rx_A, dp_format, ii) + __write_array1(rx_b, dp_format, ii) + __write_array1(rx_E, dp_format, ii) + + __write_array2( rx_nu, "%d", ii, __ck_max_rx_order*2); + __write_array2( rx_nuk, "%d", ii, __ck_max_rx_order*2); + __write_array1( rx_sumnu, "%d", ii) + + sz += sprintf(str + sz, " .n_reversible_reactions = %d,\n", ck->n_reversible_reactions); + + if (ck->n_reversible_reactions > 0) + { + __write_array1(rx_rev_idx, "%d", ck->n_reversible_reactions) + __write_array1(rx_rev_A, dp_format, ck->n_reversible_reactions) + __write_array1(rx_rev_b, dp_format, ck->n_reversible_reactions) + __write_array1(rx_rev_E, dp_format, ck->n_reversible_reactions) + } + + sz += sprintf(str + sz, " .n_irreversible_reactions = %d,\n", ck->n_irreversible_reactions); + + if (ck->n_irreversible_reactions > 0) + { + __write_array1(rx_irrev_idx, "%d", ck->n_irreversible_reactions) + } + + sz += sprintf(str + sz, " .n_thdbdy = %d,\n", ck->n_thdbdy); + + if (ck->n_thdbdy > 0) + { + __write_array1( rx_thdbdy_idx, "%d", ck->n_thdbdy); + __write_array1( rx_thdbdy_offset, "%d", ck->n_thdbdy+1); + __write_array1( rx_thdbdy_spidx, "%d", ck->rx_thdbdy_offset[ck->n_thdbdy]); + __write_array1( rx_thdbdy_alpha, dp_format, ck->rx_thdbdy_offset[ck->n_thdbdy]); + } + + sz += sprintf(str + sz, " .n_falloff = %d,\n", ck->n_falloff); + + if (ck->n_falloff > 0) + { + __write_array1( rx_falloff_idx, "%d", ck->n_falloff); + __write_array1( rx_falloff_spidx, "%d", ck->n_falloff); + __write_array2( rx_falloff_params, dp_format, ck->n_falloff, __ck_max_falloff_params); + } + + __write_array1(rx_info, "%x", ii) + //sz += sprintf(str + sz, "}\n"); // no comma! + + sz += sprintf(str + sz, "};\n"); + + if (0) + { + char *flname = malloc(sizeof(char) * strlen(ckobj_name) + 4); + strcpy (flname, ckobj_name); + strcat (flname, ".cl"); + + FILE *fp = fopen(flname,"w"); + if (fp == NULL) + { + fprintf(stderr,"Error opening %s\n", flname); + exit(-1); + } + + fprintf(fp,"%s\n", str); + + fclose(fp); + free(flname); + } + + //free(str); + + return sz; +} + +#define __Alignment (128) + +cl_mem CreateBuffer (cl_context *context, cl_mem_flags flags, size_t size, void *host_ptr) +{ + cl_int ret; + cl_mem buf = clCreateBuffer (*context, flags, size + __Alignment, host_ptr, &ret); + //assert( ret == CL_SUCCESS ); + if (ret != CL_SUCCESS) + { + fprintf(stderr," Error in CreateBuffer: flags=%d, size=%lu, host_ptr=%x\n", flags, size, host_ptr); + __clerror(ret); + exit(-1); + } + + return buf; +} + +cl_device_type getDeviceType (cl_device_id device_id) +{ + cl_device_type val; + CL_EXEC( clGetDeviceInfo (device_id, CL_DEVICE_TYPE, sizeof(cl_device_type), &val, NULL) ); + + return val; +} + +typedef struct //kernelInfo_s +{ + char function_name[1024]; + char attributes[1024]; + cl_uint num_args; + cl_uint reference_count; + size_t compile_work_group_size[3]; + size_t work_group_size; + size_t preferred_work_group_size_multiple; + cl_ulong local_mem_size; + size_t global_work_size[3]; + cl_ulong private_mem_size; +} +kernelInfo_t; + +void printKernelInfo (kernelInfo_t *info) +{ + printf("Kernel Info:\n"); + printf("\tfunction_name = %s\n", info->function_name); + #if (__OPENCL_VERSION__ >= 120) + printf("\tattributes = %s\n", info->attributes); + #endif + printf("\tnum_args = %d\n", info->num_args); + printf("\treference_count = %d\n", info->reference_count); + printf("\tcompile_work_group_size = (%d,%d,%d)\n", info->compile_work_group_size[0], info->compile_work_group_size[1], info->compile_work_group_size[2]); + printf("\twork_group_size = %d\n", info->work_group_size); + printf("\tpreferred_work_group_size_multiple = %d\n", info->preferred_work_group_size_multiple); + //printf("\tglobal_work_size = (%d,%d,%d)\n", info->global_work_size[0], info->global_work_size[1], info->global_work_size[2]); + printf("\tlocal_mem_size = %d\n", info->local_mem_size); + printf("\tprivate_mem_size = %d\n", info->private_mem_size); +} +void getKernelInfo (kernelInfo_t *info, cl_kernel kernel, cl_device_id device_id) +{ + CL_EXEC( clGetKernelInfo (kernel, CL_KERNEL_FUNCTION_NAME, sizeof(info->function_name), info->function_name, NULL) ); + + #if (__OPENCL_VERSION__ >= 120) + CL_EXEC( clGetKernelInfo (kernel, CL_KERNEL_ATTRIBUTES, sizeof(info->attributes), info->attributes, NULL) ); + #endif + + CL_EXEC( clGetKernelInfo (kernel, CL_KERNEL_NUM_ARGS, sizeof(info->num_args), &info->num_args, NULL) ); + + CL_EXEC( clGetKernelInfo (kernel, CL_KERNEL_REFERENCE_COUNT, sizeof(info->reference_count), &info->reference_count, NULL) ); + + CL_EXEC( clGetKernelWorkGroupInfo (kernel, device_id, CL_KERNEL_COMPILE_WORK_GROUP_SIZE, sizeof(info->compile_work_group_size), info->compile_work_group_size, NULL) ); + + CL_EXEC( clGetKernelWorkGroupInfo (kernel, device_id, CL_KERNEL_WORK_GROUP_SIZE, sizeof(info->work_group_size), &info->work_group_size, NULL) ); + + CL_EXEC( clGetKernelWorkGroupInfo (kernel, device_id, CL_KERNEL_PREFERRED_WORK_GROUP_SIZE_MULTIPLE, sizeof(info->preferred_work_group_size_multiple), &info->preferred_work_group_size_multiple, NULL) ); + + //CL_EXEC( clGetKernelWorkGroupInfo (kernel, device_id, CL_KERNEL_GLOBAL_WORK_SIZE, sizeof(info->global_work_size), info->global_work_size, NULL) ); + + CL_EXEC( clGetKernelWorkGroupInfo (kernel, device_id, CL_KERNEL_LOCAL_MEM_SIZE, sizeof(info->local_mem_size), &info->local_mem_size, NULL) ); + + CL_EXEC( clGetKernelWorkGroupInfo (kernel, device_id, CL_KERNEL_PRIVATE_MEM_SIZE, sizeof(info->private_mem_size), &info->private_mem_size, NULL) ); + + printKernelInfo (info); +} + +enum { cl_max_platforms = 2 }; +typedef struct +{ + cl_uint num_platforms; + cl_platform_id platform_ids[cl_max_platforms]; // All the platforms ... + cl_platform_id platform_id; // The one we'll use ... + + char name[1024]; + char version[1024]; + char vendor[1024]; + char extensions[2048]; + + int is_nvidia; +} +platformInfo_t; + +void getPlatformInfo (platformInfo_t *info) +{ + cl_int ret; + + CL_EXEC ( clGetPlatformIDs ((cl_uint)cl_max_platforms, info->platform_ids, &info->num_platforms) ); + if (info->num_platforms == 0) + { + fprintf(stderr,"clError: num_platforms = 0\n"); + exit(-1); + } + + info->platform_id = info->platform_ids[0]; + + #define __getInfo( __STR, __VAR) { \ + CL_EXEC( clGetPlatformInfo (info->platform_id, (__STR), sizeof(__VAR), __VAR, NULL) ); \ + printf("\t%-30s = %s\n", #__STR, __VAR); } + + printf("Platform Info:\n"); + __getInfo( CL_PLATFORM_NAME, info->name); + __getInfo( CL_PLATFORM_VERSION, info->version); + __getInfo( CL_PLATFORM_VENDOR, info->vendor); + __getInfo( CL_PLATFORM_EXTENSIONS, info->extensions); + + #undef __getInfo + + info->is_nvidia = 0; // Is an NVIDIA device? + if (strstr(info->vendor, "NVIDIA") != NULL) + info->is_nvidia = 1; + printf("\tIs-NVIDIA = %d\n", info->is_nvidia); +} + +enum { cl_max_devices = 10 }; +typedef struct +{ + cl_device_id device_ids[cl_max_devices]; + cl_device_id device_id; + cl_uint num_devices; + + cl_device_type type; + + char name[1024]; + char profile[1024]; + char version[1024]; + char vendor[1024]; + char driver_version[1024]; + char opencl_c_version[1024]; + char extensions[1024]; + + cl_uint native_vector_width_char; + cl_uint native_vector_width_short; + cl_uint native_vector_width_int; + cl_uint native_vector_width_long; + cl_uint native_vector_width_float; + cl_uint native_vector_width_double; + cl_uint native_vector_width_half; + + cl_uint preferred_vector_width_char; + cl_uint preferred_vector_width_short; + cl_uint preferred_vector_width_int; + cl_uint preferred_vector_width_long; + cl_uint preferred_vector_width_float; + cl_uint preferred_vector_width_double; + cl_uint preferred_vector_width_half; + + cl_uint max_compute_units; + cl_uint max_clock_frequency; + + cl_ulong max_constant_buffer_size; + cl_uint max_constant_args; + + cl_ulong max_work_group_size; + + cl_ulong max_mem_alloc_size; + cl_ulong global_mem_size; + cl_uint global_mem_cacheline_size; + cl_ulong global_mem_cache_size; + + cl_device_mem_cache_type global_mem_cache_type; + + cl_ulong local_mem_size; + cl_device_local_mem_type local_mem_type; + + cl_device_fp_config fp_config; +} +deviceInfo_t; + +void getDeviceInfo (deviceInfo_t *device_info, const platformInfo_t *platform_info) +{ + const int verbose = 1; + cl_uint ret; + + CL_EXEC( clGetDeviceIDs (platform_info->platform_id, CL_DEVICE_TYPE_ALL, (cl_uint)cl_max_devices, device_info->device_ids, &device_info->num_devices) ); + if (device_info->num_devices == 0) + { + fprintf(stderr,"clError: num_devices = 0\n"); + exit(-1); + } + + char want_device_type_name[] = "CPU"; + { + char *env = getenv("DEVICE"); + if (env) + if (isalpha(*env)) + { + strncpy (want_device_type_name, env, sizeof(want_device_type_name)); + } + } + printf("want_device_type_name = %s\n", want_device_type_name); + + device_info->device_id = device_info->device_ids[0]; + + #define get_char_info(__str__, __val__, __verbose__) { \ + CL_EXEC( clGetDeviceInfo (device_info->device_id, (__str__), sizeof(__val__), __val__, NULL) ); \ + if (__verbose__) printf("\t%-40s = %s\n", #__str__, __val__); \ + } + #define get_info(__str__, __val__, __verbose__) { \ + CL_EXEC( clGetDeviceInfo (device_info->device_id, __str__, sizeof(__val__), &__val__, NULL) ); \ + if (__verbose__) printf("\t%-40s = %ld\n", #__str__, __val__); \ + } + + printf("Device Info:\n"); + + get_info( CL_DEVICE_TYPE, device_info->type, verbose); + + //if (num_devices > 1) + { + for (int i = 0; i < device_info->num_devices; ++i) + { + cl_device_type val; + //get_info( CL_DEVICE_TYPE, val, 1); + CL_EXEC( clGetDeviceInfo (device_info->device_ids[i], CL_DEVICE_TYPE, sizeof(cl_device_type), &val, NULL) ); + if (verbose) + printf("\t%-40s = %ld\n", "CL_DEVICE_TYPE", val); + + if (strstr(want_device_type_name, "GPU") || strstr(want_device_type_name, "ACC")) + { + if (val == CL_DEVICE_TYPE_GPU || val == CL_DEVICE_TYPE_ACCELERATOR) + { + device_info->device_id = device_info->device_ids[i]; + device_info->type = val; + break; + } + } + } + } + + char device_type_name[12]; + { + if (device_info->type == CL_DEVICE_TYPE_GPU) + strcpy( device_type_name, "GPU"); + else if (device_info->type == CL_DEVICE_TYPE_CPU) + strcpy( device_type_name, "CPU"); + else if (device_info->type == CL_DEVICE_TYPE_ACCELERATOR) + strcpy( device_type_name, "ACCELERATOR"); + else if (device_info->type == CL_DEVICE_TYPE_DEFAULT) + strcpy( device_type_name, "DEFAULT"); + } + if (verbose) printf("\tType Name = %s\n", device_type_name); + + get_char_info( CL_DEVICE_NAME, device_info->name, verbose ); + get_char_info( CL_DEVICE_PROFILE, device_info->profile, verbose ); + get_char_info( CL_DEVICE_VERSION, device_info->version, verbose ); + get_char_info( CL_DEVICE_VENDOR, device_info->vendor, verbose ); + get_char_info( CL_DRIVER_VERSION, device_info->driver_version, verbose ); + get_char_info( CL_DEVICE_OPENCL_C_VERSION, device_info->opencl_c_version, verbose ); + //get_char_info( CL_DEVICE_BUILT_IN_KERNELS ); + get_char_info( CL_DEVICE_EXTENSIONS, device_info->extensions, verbose ); + + get_info( CL_DEVICE_NATIVE_VECTOR_WIDTH_CHAR, device_info->native_vector_width_char, verbose ); + get_info( CL_DEVICE_NATIVE_VECTOR_WIDTH_SHORT, device_info->native_vector_width_short, verbose ); + get_info( CL_DEVICE_NATIVE_VECTOR_WIDTH_INT, device_info->native_vector_width_int, verbose ); + get_info( CL_DEVICE_NATIVE_VECTOR_WIDTH_LONG, device_info->native_vector_width_long, verbose ); + get_info( CL_DEVICE_NATIVE_VECTOR_WIDTH_FLOAT, device_info->native_vector_width_float, verbose ); + get_info( CL_DEVICE_NATIVE_VECTOR_WIDTH_DOUBLE, device_info->native_vector_width_double, verbose ); + get_info( CL_DEVICE_NATIVE_VECTOR_WIDTH_HALF, device_info->native_vector_width_half, verbose ); + + get_info( CL_DEVICE_PREFERRED_VECTOR_WIDTH_CHAR, device_info->preferred_vector_width_char, verbose ); + get_info( CL_DEVICE_PREFERRED_VECTOR_WIDTH_SHORT, device_info->preferred_vector_width_short, verbose ); + get_info( CL_DEVICE_PREFERRED_VECTOR_WIDTH_INT, device_info->preferred_vector_width_int, verbose ); + get_info( CL_DEVICE_PREFERRED_VECTOR_WIDTH_LONG, device_info->preferred_vector_width_long, verbose ); + get_info( CL_DEVICE_PREFERRED_VECTOR_WIDTH_FLOAT, device_info->preferred_vector_width_float, verbose ); + get_info( CL_DEVICE_PREFERRED_VECTOR_WIDTH_DOUBLE, device_info->preferred_vector_width_double, verbose ); + get_info( CL_DEVICE_PREFERRED_VECTOR_WIDTH_HALF, device_info->preferred_vector_width_half, verbose ); + + get_info( CL_DEVICE_MAX_COMPUTE_UNITS, device_info->max_compute_units, verbose ); + get_info( CL_DEVICE_MAX_CLOCK_FREQUENCY, device_info->max_clock_frequency, verbose ); + + get_info( CL_DEVICE_MAX_WORK_GROUP_SIZE, device_info->max_work_group_size, verbose ); + + get_info( CL_DEVICE_GLOBAL_MEM_SIZE, device_info->global_mem_size, verbose ); + get_info( CL_DEVICE_MAX_MEM_ALLOC_SIZE, device_info->max_mem_alloc_size, verbose ); + get_info( CL_DEVICE_GLOBAL_MEM_CACHELINE_SIZE, device_info->global_mem_cacheline_size, verbose ); + get_info( CL_DEVICE_GLOBAL_MEM_CACHE_SIZE, device_info->global_mem_cache_size, verbose ); + + get_info( CL_DEVICE_GLOBAL_MEM_CACHE_TYPE, device_info->global_mem_cache_type, verbose); + if (verbose) + { + printf("\t%-40s = ", "CL_DEVICE_GLOBAL_MEM_CACHE_TYPE"); + if (device_info->global_mem_cache_type == CL_NONE) + printf("%s\n", "CL_NONE"); + else if (device_info->global_mem_cache_type == CL_READ_ONLY_CACHE) + printf("%s\n", "CL_READ_ONLY_CACHE"); + else if (device_info->global_mem_cache_type == CL_READ_WRITE_CACHE) + printf("%s\n", "CL_READ_WRITE_CACHE"); + } + + get_info( CL_DEVICE_LOCAL_MEM_SIZE, device_info->local_mem_size, verbose ); + get_info( CL_DEVICE_LOCAL_MEM_TYPE, device_info->local_mem_type, verbose ); + if (verbose) + { + printf("\t%-40s = %s\n", "CL_DEVICE_LOCAL_MEM_TYPE", (device_info->local_mem_type == CL_LOCAL) ? "LOCAL" : "GLOBAL"); + } + + get_info( CL_DEVICE_MAX_CONSTANT_BUFFER_SIZE, device_info->max_constant_buffer_size, verbose ); + get_info( CL_DEVICE_MAX_CONSTANT_ARGS, device_info->max_constant_args, verbose ); + + get_info( CL_DEVICE_DOUBLE_FP_CONFIG, device_info->fp_config, verbose ); + + #undef get_char_info + #undef get_info +} + +typedef struct +{ + platformInfo_t platform_info; + deviceInfo_t device_info; + + cl_context context; + cl_command_queue command_queue; + cl_program program; + + size_t blockSize; + size_t numBlocks; + int vectorSize; + + int use_queue; +} +cl_data_t; + +static cl_data_t __cl_data; +static cl_data_t *cl_data = NULL; + +int cl_init (const ckdata_t *ck) +{ + cl_int ret; + + if (cl_data != NULL) + return CL_SUCCESS; + + cl_data = &__cl_data; + + getPlatformInfo(&cl_data->platform_info); + + getDeviceInfo(&cl_data->device_info, &cl_data->platform_info); + + cl_data->context = clCreateContext(NULL, 1, &cl_data->device_info.device_id, NULL, NULL, &ret); + if (ret != CL_SUCCESS ) + { + fprintf(stderr,"clError: clCreateContext ret=%d %s %d\n", ret, __FILE__, __LINE__); + exit(-1); + } + + cl_data->command_queue = clCreateCommandQueue(cl_data->context, cl_data->device_info.device_id, 0, &ret); + if (ret != CL_SUCCESS ) + { + fprintf(stderr,"clError: clCreateCommandQueue ret=%d %s %d\n", ret, __FILE__, __LINE__); + exit(-1); + fprintf(stderr,"clError: clCreateCommandQueue ret=%d %s %d\n", ret, __FILE__, __LINE__); + exit(-1); + } + + cl_data->use_queue = 1; + { + char *env = getenv("QUEUE"); + if (env) + if (isdigit(*env)) + cl_data->use_queue = (atoi(env) != 0); + } + + cl_data->blockSize = 1; + { + char *env = getenv("BLOCKSIZE"); + if (env) + if (isdigit(*env)) + cl_data->blockSize = atoi(env); + } + + cl_data->numBlocks = cl_data->device_info.max_compute_units;//getDeviceMaxComputeUnits( device_id); + { + char *env = getenv("NUMBLOCKS"); + if (env) + if (isdigit(*env)) + cl_data->numBlocks = atoi(env); + } + + cl_data->vectorSize = 1; + { + char *env = getenv("VECTOR"); + if (env && isdigit(*env)) + cl_data->vectorSize = atoi(env); + } + assert ( isPower2(cl_data->vectorSize) ); + assert ( isPower2(cl_data->blockSize) ); + //assert ( blockSize >= vectorSize ); + if (cl_data->blockSize < cl_data->vectorSize) + cl_data->blockSize = cl_data->vectorSize; + + cl_data->blockSize /= cl_data->vectorSize; + + enum { max_source_size = 0x400000 }; // 4MB + char *program_source_str = (char*)malloc(sizeof(char)*max_source_size); + size_t program_source_size = 0; + + if (1) + { + const char *dp_header = "#if defined(cl_khr_fp64) \n" + "#pragma OPENCL EXTENSION cl_khr_fp64 : enable \n" + "#elif defined(cl_amd_fp64) \n" + "#pragma OPENCL EXTENSION cl_amd_fp64 : enable \n" + "#endif \n"; + + strcpy (program_source_str, dp_header); + program_source_size += strlen(dp_header); + } + + program_source_size += sprintf(program_source_str + program_source_size, "#define __sizeof_ckdata (%d)\n", sizeof(ckdata_t)); + if (__Alignment) + program_source_size += sprintf(program_source_str + program_source_size, "#define __Alignment (%d)\n", __Alignment); + program_source_size += sprintf(program_source_str + program_source_size, "#define __ValueSize %d\n", cl_data->vectorSize); + program_source_size += sprintf(program_source_str + program_source_size, "#define __blockSize %d\n", cl_data->blockSize); + + if (cl_data->use_queue) + program_source_size += sprintf(program_source_str + program_source_size, "#define __EnableQueue\n"); + + // Load the common macros ... + program_source_size += load_source_from_file ("cl_macros.h", program_source_str + program_source_size, max_source_size - program_source_size); + + // Load the header and source files text ... + program_source_size += load_source_from_file ("cklib.h", program_source_str + program_source_size, max_source_size - program_source_size); + program_source_size += load_source_from_file ("cklib.c", program_source_str + program_source_size, max_source_size - program_source_size); + + program_source_size += load_source_from_file ("rk.h", program_source_str + program_source_size, max_source_size - program_source_size); + program_source_size += load_source_from_file ("rk.c", program_source_str + program_source_size, max_source_size - program_source_size); + + program_source_size += load_source_from_file ("ros.h", program_source_str + program_source_size, max_source_size - program_source_size); + program_source_size += load_source_from_file ("ros.c", program_source_str + program_source_size, max_source_size - program_source_size); + + //if (1) + //if (device_type == CL_DEVICE_TYPE_GPU) + if (cl_data->device_info.type != CL_DEVICE_TYPE_ACCELERATOR && 0) + { + printf("adding __constant __ckobj for device = %d\n", cl_data->device_info.type); + + // Build the constant data table ... + program_source_size += write_ckdata_table (ck, "__ckobj", program_source_str + program_source_size, max_source_size - program_source_size); + } + + // Load source from file ... + //program_source_size += load_source_from_file ("cklib.c", program_source_str + program_source_size, max_source_size - program_source_size); + program_source_size += load_source_from_file ("ck_driver.cl", program_source_str + program_source_size, max_source_size - program_source_size); + /*{ + FILE *fp = fopen("ck_driver.cl", "rb"); + assert (fp != NULL); + + fseek (fp, 0, SEEK_END); + size_t sz = ftell(fp); + rewind (fp); + + size_t space = max_source_size - program_source_size; + assert (sz < space); + + char *src = program_source_str + program_source_size; + program_source_size += fread(src, sizeof(char), space, fp); + + fclose(fp); + }*/ + + //printf("%s\n", program_source_str); + if (1) + { + const char *kernel_source_filename = "__kernel_source.cl"; + FILE *fp = fopen(kernel_source_filename,"w"); + if (fp == NULL) + { + fprintf(stderr,"Error opening %s\n", kernel_source_filename); + exit(-1); + } + + fprintf(fp, "%s\n", program_source_str); + + fclose(fp); + } + + /* Build Program */ + cl_data->program = clCreateProgramWithSource(cl_data->context, 1, (const char **)&program_source_str, (const size_t *)&program_source_size, &ret); + assert( ret == CL_SUCCESS ); + + char build_options[1024]; + strcpy (build_options, "-I. "); + //strcat (build_options + strlen(build_options), " -D__arrayStride=1"); +// sprintf(build_options + strlen(build_options), " -D__arrayStride=%d", 32); + if (cl_data->platform_info.is_nvidia) + strcat (build_options + strlen(build_options), " -cl-nv-verbose"); + printf("build_options = %s\n", build_options); + + ret = clBuildProgram(cl_data->program, 1, &cl_data->device_info.device_id, build_options, NULL, NULL); + //if (ret != CL_SUCCESS) + { + fprintf(stderr,"clBuildProgram = %d\n", ret); + + cl_build_status build_status; + CL_EXEC( clGetProgramBuildInfo (cl_data->program, cl_data->device_info.device_id, CL_PROGRAM_BUILD_STATUS, sizeof(cl_build_status), &build_status, NULL) ); + printf("%-40s =\n%d\n", "CL_PROGRAM_BUILD_STATUS", build_status); + + char build_log[4096]; + size_t build_log_size; + CL_EXEC( clGetProgramBuildInfo (cl_data->program, cl_data->device_info.device_id, CL_PROGRAM_BUILD_LOG, sizeof(build_log), build_log, &build_log_size) ); + if (build_log_size > 0) + { + build_log[build_log_size+1] = '\0'; + printf("%-40s = %s\n", "CL_PROGRAM_BUILD_LOG", build_log); + } + + if (ret != CL_SUCCESS) return 1; + + if (cl_data->platform_info.is_nvidia && 0) + { + /* Query binary (PTX file) size */ + size_t binary_size; + CL_EXEC( clGetProgramInfo (cl_data->program, CL_PROGRAM_BINARY_SIZES, sizeof(size_t), &binary_size, NULL) ); + + /* Read binary (PTX file) to memory buffer */ + unsigned char *ptx_binary = (unsigned char *)malloc(binary_size); + CL_EXEC( clGetProgramInfo (cl_data->program, CL_PROGRAM_BINARIES, sizeof(unsigned char *), &ptx_binary, NULL) ); + /* Save PTX to add_vectors_ocl.ptx */ + FILE *ptx_binary_file = fopen("ptx_binary_ocl.ptx", "wb"); + fwrite(ptx_binary, sizeof(char), binary_size, ptx_binary_file); + fclose(ptx_binary_file); + + free(ptx_binary); + } + } + + free(program_source_str); + + return CL_SUCCESS; +} +int cl_ck_driver(double p, double T, double *y, ckdata_t *ck, double *udot_ref, int nfe) +{ + cl_init(ck); + + cl_int ret; + + double t_start = WallClock(); + + /* Extract the kernel from the program */ + cl_kernel ck_kernel = clCreateKernel(cl_data->program, "ck_driver_vec", &ret); + if (ret != CL_SUCCESS) + { + fprintf(stderr,"clCreateKernel error = %d %s %d\n", ret, __FILE__, __LINE__); + exit(-1); + } + + // Query the kernel's info + if (1) + { + kernelInfo_t kernel_info; + getKernelInfo (&kernel_info, ck_kernel, cl_data->device_info.device_id); + } + + const int kk = ck->n_species; + const int neq = kk+1; + + int lenrwk = (ck_lenrwk(ck) + 2*neq)*cl_data->vectorSize; + printf("ck_lenrwk = %d %d\n", ck_lenrwk(ck), lenrwk); + + size_t numThreads = cl_data->blockSize * cl_data->numBlocks; + printf("NP = %d, blockSize = %lu, vectorSize = %d numBlocks = %lu, numThreads = %lu\n", nfe, cl_data->blockSize, cl_data->vectorSize, cl_data->numBlocks, numThreads); + + //for (int k = 0; k < neq; ++k) printf("y[%d]=%e\n", k, y[k]); + + double t_data = WallClock(); + + cl_mem buffer_y = CreateBuffer (&cl_data->context, CL_MEM_READ_WRITE, sizeof(double)*kk, NULL); + cl_mem buffer_udot = CreateBuffer (&cl_data->context, CL_MEM_READ_WRITE, sizeof(double)*neq*nfe, NULL); + cl_mem buffer_rwk = CreateBuffer (&cl_data->context, CL_MEM_READ_WRITE, sizeof(double)*lenrwk*numThreads, NULL); + cl_mem buffer_ck = CreateBuffer (&cl_data->context, CL_MEM_READ_ONLY, sizeof(ckdata_t), NULL); + + { + size_t _memsize = sizeof(double)*kk + + sizeof(double)*neq*nfe + + sizeof(double)*lenrwk*numThreads + + sizeof(ckdata_t); + printf("Device memory size = %lu (KB)\n", _memsize); + } + + CL_EXEC( clEnqueueWriteBuffer(cl_data->command_queue, buffer_y, CL_TRUE, 0, sizeof(double)*kk, y, 0, NULL, NULL) ) + CL_EXEC( clEnqueueWriteBuffer(cl_data->command_queue, buffer_ck, CL_TRUE, 0, sizeof(ckdata_t), ck, 0, NULL, NULL) ) + + t_data = WallClock() - t_data; + printf("Host->Dev + alloc = %lu %f (ms)\n", sizeof(double)*kk + sizeof(ckdata_t), 1000*t_data); + + /* Set kernel argument */ + CL_EXEC( clSetKernelArg(ck_kernel, 0, sizeof(double), &p) ); + CL_EXEC( clSetKernelArg(ck_kernel, 1, sizeof(double), &T) ); + CL_EXEC( clSetKernelArg(ck_kernel, 2, sizeof(cl_mem), &buffer_y) ); + CL_EXEC( clSetKernelArg(ck_kernel, 3, sizeof(cl_mem), &buffer_udot) ); + CL_EXEC( clSetKernelArg(ck_kernel, 4, sizeof(cl_mem), &buffer_ck) ); + CL_EXEC( clSetKernelArg(ck_kernel, 5, sizeof(cl_mem), &buffer_rwk) ); + CL_EXEC( clSetKernelArg(ck_kernel, 6, sizeof(int), &nfe) ); + + double t0 = WallClock(); + + /* Execute kernel */ + cl_event ev; + ret = clEnqueueNDRangeKernel (cl_data->command_queue, ck_kernel, + 1 /* work-group dims */, + NULL /* offset */, + &numThreads /* global work size */, + &cl_data->blockSize /* local work-group size */, + 0, NULL, /* wait list */ + &ev /* this kernel's event */); + if (ret != CL_SUCCESS) { + fprintf(stderr,"Error in clEnqueueTask: ret = %d\n", ret); + //return 1; + } + + /* Wait for the kernel to finish */ + clWaitForEvents(1, &ev); + + double t1 = WallClock(); + if (ret == CL_SUCCESS) printf("CL time = %f\n", (t1-t0)); + + t_data = WallClock(); + double *h_udot = (double *) malloc(sizeof(double)*neq*nfe); + CL_EXEC( clEnqueueReadBuffer(cl_data->command_queue, buffer_udot, CL_TRUE, 0, sizeof(double)*neq*nfe, h_udot, 0, NULL, NULL) ); + t_data = WallClock() - t_data; + if (ret == CL_SUCCESS) + { + printf("Dev->Host size = %lu %f (ms)\n", sizeof(double)*neq*nfe, 1000*t_data); + + if (udot_ref) + { + for (int k = 0; k < neq; ++k) + { + double err = 0, ref = 0; + + #pragma omp parallel for reduction(+:err, ref) + for (int n = 0; n < nfe; ++n) + { + double T0 = T + (1000.*n)/nfe; + double *udot_ = udot_ref + (neq*n); + + double dif = udot_[k] - h_udot[k + neq*n]; + err += (dif*dif); + ref += (udot_[k] * udot_[k]); + //std::cout << "T: " << T << " dif: " << dif << "\n"; + //for (int k = 0; k < neq; ++k) + // printf("k=%d %e %e\n", k, udot[k], h_udot[k+(neq)*n]); + //printf("n=%d %e %e\n", n, udot_[idx], h_udot[idx+(neq)*n]); + //printf("%d: udot[%d]=%e, %e\n", n, k, udot_[k], h_udot[k+(neq)*n]); + } + + err = sqrt(err) / nfe; + ref = sqrt(ref) / nfe; + + //printf("Ref time = %f\n", t1-t0); + if (ref > sqrt(DBL_EPSILON)) + { + if (ref < 1e-20) ref = 1; + printf("Rel error[%d] = %e\n", k, err/ref); + } + } + } + } + + clReleaseKernel (ck_kernel); + clReleaseMemObject (buffer_y); + clReleaseMemObject (buffer_udot); + clReleaseMemObject (buffer_ck); + clReleaseMemObject (buffer_rwk); + + free(h_udot); + + printf("Total CL time = %f\n", WallClock() - t_start); + + return 0; +} +int cl_ck_driver_array(double *p, double *T, double *y, ckdata_t *ck, double *udot_ref, int nfe) +{ + cl_init(ck); + + cl_int ret; + + double t_start = WallClock(); + + /* Extract the kernel from the program */ + cl_kernel ck_kernel = clCreateKernel(cl_data->program, "ck_driver_vec_array", &ret); + if (ret != CL_SUCCESS) + { + fprintf(stderr,"clCreateKernel error = %d %s %d\n", ret, __FILE__, __LINE__); + exit(-1); + } + + // Query the kernel's info + if (1) + { + kernelInfo_t kernel_info; + getKernelInfo (&kernel_info, ck_kernel, cl_data->device_info.device_id); + } + + const int kk = ck->n_species; + const int neq = kk+1; + + int lenrwk = (ck_lenrwk(ck) + 2*neq)*cl_data->vectorSize; + printf("ck_lenrwk = %d %d\n", ck_lenrwk(ck), lenrwk); + + size_t numThreads = cl_data->blockSize * cl_data->numBlocks; + printf("NP = %d, blockSize = %lu, vectorSize = %d numBlocks = %lu, numThreads = %lu\n", nfe, cl_data->blockSize, cl_data->vectorSize, cl_data->numBlocks, numThreads); + + double t_data = WallClock(); + + cl_mem buffer_p = CreateBuffer (&cl_data->context, CL_MEM_READ_WRITE, sizeof(double)*nfe, NULL); + cl_mem buffer_T = CreateBuffer (&cl_data->context, CL_MEM_READ_WRITE, sizeof(double)*nfe, NULL); + cl_mem buffer_y = CreateBuffer (&cl_data->context, CL_MEM_READ_WRITE, sizeof(double)*kk*nfe, NULL); + cl_mem buffer_udot = CreateBuffer (&cl_data->context, CL_MEM_READ_WRITE, sizeof(double)*neq*nfe, NULL); + cl_mem buffer_rwk = CreateBuffer (&cl_data->context, CL_MEM_READ_WRITE, sizeof(double)*lenrwk*numThreads, NULL); + cl_mem buffer_ck = CreateBuffer (&cl_data->context, CL_MEM_READ_ONLY, sizeof(ckdata_t), NULL); + + { + size_t _memsize = sizeof(double)*kk*nfe + sizeof(double)*nfe*2 + + sizeof(double)*neq*nfe + + sizeof(double)*lenrwk*numThreads + + sizeof(ckdata_t); + printf("Device memory size = %lu (KB)\n", _memsize); + } + + CL_EXEC( clEnqueueWriteBuffer(cl_data->command_queue, buffer_p, CL_TRUE, 0, sizeof(double)*nfe, p, 0, NULL, NULL) ) + CL_EXEC( clEnqueueWriteBuffer(cl_data->command_queue, buffer_T, CL_TRUE, 0, sizeof(double)*nfe, T, 0, NULL, NULL) ) + CL_EXEC( clEnqueueWriteBuffer(cl_data->command_queue, buffer_y, CL_TRUE, 0, sizeof(double)*kk*nfe, y, 0, NULL, NULL) ) + CL_EXEC( clEnqueueWriteBuffer(cl_data->command_queue, buffer_ck, CL_TRUE, 0, sizeof(ckdata_t), ck, 0, NULL, NULL) ) + + t_data = WallClock() - t_data; + printf("Host->Dev + alloc = %lu %f (ms)\n", sizeof(double)*kk + sizeof(ckdata_t), 1000*t_data); + + /* Set kernel argument */ + CL_EXEC( clSetKernelArg(ck_kernel, 0, sizeof(cl_mem), &buffer_p) ); + CL_EXEC( clSetKernelArg(ck_kernel, 1, sizeof(cl_mem), &buffer_T) ); + CL_EXEC( clSetKernelArg(ck_kernel, 2, sizeof(cl_mem), &buffer_y) ); + CL_EXEC( clSetKernelArg(ck_kernel, 3, sizeof(cl_mem), &buffer_udot) ); + CL_EXEC( clSetKernelArg(ck_kernel, 4, sizeof(cl_mem), &buffer_ck) ); + CL_EXEC( clSetKernelArg(ck_kernel, 5, sizeof(cl_mem), &buffer_rwk) ); + CL_EXEC( clSetKernelArg(ck_kernel, 6, sizeof(int), &nfe) ); + + double t0 = WallClock(); + + /* Execute kernel */ + cl_event ev; + ret = clEnqueueNDRangeKernel (cl_data->command_queue, ck_kernel, + 1 /* work-group dims */, + NULL /* offset */, + &numThreads /* global work size */, + &cl_data->blockSize /* local work-group size */, + 0, NULL, /* wait list */ + &ev /* this kernel's event */); + if (ret != CL_SUCCESS) { + fprintf(stderr,"Error in clEnqueueTask: ret = %d\n", ret); + //return 1; + } + + /* Wait for the kernel to finish */ + clWaitForEvents(1, &ev); + + double t1 = WallClock(); + if (ret == CL_SUCCESS) printf("CL time = %f\n", (t1-t0)); + + t_data = WallClock(); + double *h_udot = (double *) malloc(sizeof(double)*neq*nfe); + CL_EXEC( clEnqueueReadBuffer(cl_data->command_queue, buffer_udot, CL_TRUE, 0, sizeof(double)*neq*nfe, h_udot, 0, NULL, NULL) ); + t_data = WallClock() - t_data; + if (ret == CL_SUCCESS) + { + printf("Dev->Host size = %lu %f (ms)\n", sizeof(double)*neq*nfe, 1000*t_data); + + if (udot_ref) + { + for (int k = 0; k < neq; ++k) + { + double err = 0, ref = 0; + + #pragma omp parallel for reduction(+:err, ref) + for (int n = 0; n < nfe; ++n) + { + double *udot_ = udot_ref + (neq*n); + + double dif = udot_[k] - h_udot[k + neq*n]; + err += (dif*dif); + ref += (udot_[k] * udot_[k]); + //for (int k = 0; k < neq; ++k) + // printf("k=%d %e %e\n", k, udot[k], h_udot[k+(neq)*n]); + //printf("n=%d %e %e\n", n, udot_[idx], h_udot[idx+(neq)*n]); + //printf("%d: udot[%d]=%e, %e\n", n, k, udot_[k], h_udot[k+(neq)*n]); + } + + err = sqrt(err) / nfe; + ref = sqrt(ref) / nfe; + + //printf("Ref time = %f\n", t1-t0); + if (ref > sqrt(DBL_EPSILON)) + { + if (ref < 1e-20) ref = 1; + printf("Rel error[%d] = %e\n", k, err/ref); + } + } + } + } + + clReleaseKernel (ck_kernel); + clReleaseMemObject (buffer_p); + clReleaseMemObject (buffer_T); + clReleaseMemObject (buffer_y); + clReleaseMemObject (buffer_udot); + clReleaseMemObject (buffer_ck); + clReleaseMemObject (buffer_rwk); + + free(h_udot); + + printf("Total CL time = %f\n", WallClock() - t_start); + + return 0; +} +int cl_rk_driver(double p, double *u_in, double *u_out_ref, ckdata_t *ck, rk_t *rk, int numProblems) +{ + cl_init(ck); + + cl_int ret; + + const int kk = ck->n_species; + const int neq = kk+1; + + size_t numThreads = cl_data->blockSize * cl_data->numBlocks; + printf("NP = %d, blockSize = %lu, vectorSize = %d numBlocks = %lu, numThreads = %lu\n", numProblems, cl_data->blockSize, cl_data->vectorSize, cl_data->numBlocks, numThreads); + + int lenrwk = (ck_lenrwk(ck) + rk_lenrwk(rk) + neq) * cl_data->vectorSize; + printf("ck_lenrwk = %d rk_lenrwk = %d %d\n", ck_lenrwk(ck), rk_lenrwk(rk), lenrwk); + + cl_kernel rk_kernel; + int use_queue = cl_data->use_queue; + if (cl_data->vectorSize > 1) + if (use_queue) + rk_kernel = clCreateKernel(cl_data->program, "rk_driver_vec_queue", &ret); + else + rk_kernel = clCreateKernel(cl_data->program, "rk_driver_vec", &ret); + else + { + if (use_queue) + rk_kernel = clCreateKernel(cl_data->program, "rk_driver_queue", &ret); + else + rk_kernel = clCreateKernel(cl_data->program, "rk_driver", &ret); + } + if (ret != CL_SUCCESS) + { + fprintf(stderr,"clCreateKernel error = %d %s %d\n", ret, __FILE__, __LINE__); + exit(-1); + } + + { + kernelInfo_t kernel_info; + getKernelInfo (&kernel_info, rk_kernel, cl_data->device_info.device_id); + } + + cl_mem buffer_uin = CreateBuffer (&cl_data->context, CL_MEM_READ_WRITE, sizeof(double)*neq*numProblems, NULL); + cl_mem buffer_uout = CreateBuffer (&cl_data->context, CL_MEM_READ_WRITE, sizeof(double)*neq*numProblems, NULL); + cl_mem buffer_ck = CreateBuffer (&cl_data->context, CL_MEM_READ_ONLY, sizeof(ckdata_t), NULL); + cl_mem buffer_rk = CreateBuffer (&cl_data->context, CL_MEM_READ_ONLY, sizeof(rk_t), NULL); + cl_mem buffer_rwk = CreateBuffer (&cl_data->context, CL_MEM_READ_WRITE, sizeof(double)*lenrwk*numThreads, NULL); + cl_mem buffer_counters = CreateBuffer (&cl_data->context, CL_MEM_READ_WRITE, sizeof(rk_counters_t)*numProblems, NULL); + + CL_EXEC( clEnqueueWriteBuffer(cl_data->command_queue, buffer_uin, CL_TRUE, 0, sizeof(double)*neq*numProblems, u_in, 0, NULL, NULL) ) + CL_EXEC( clEnqueueWriteBuffer(cl_data->command_queue, buffer_ck, CL_TRUE, 0, sizeof(ckdata_t), ck, 0, NULL, NULL) ) + CL_EXEC( clEnqueueWriteBuffer(cl_data->command_queue, buffer_rk, CL_TRUE, 0, sizeof(rk_t), rk, 0, NULL, NULL) ) + + cl_mem buffer_queue = NULL; + if (use_queue) + { + buffer_queue = CreateBuffer (&cl_data->context, CL_MEM_READ_WRITE, sizeof(int), NULL); + int queue_val = 0; + CL_EXEC( clEnqueueWriteBuffer(cl_data->command_queue, buffer_queue, CL_TRUE, 0, sizeof(int), &queue_val, 0, NULL, NULL) ) + printf("Queue enabled\n"); + } + + /* Set kernel argument */ + int argc = 0; + CL_EXEC( clSetKernelArg(rk_kernel, argc, sizeof(double), &p) ); argc++; + CL_EXEC( clSetKernelArg(rk_kernel, argc, sizeof(cl_mem), &buffer_uin) ); argc++; + CL_EXEC( clSetKernelArg(rk_kernel, argc, sizeof(cl_mem), &buffer_uout) ); argc++; + CL_EXEC( clSetKernelArg(rk_kernel, argc, sizeof(cl_mem), &buffer_ck) ); argc++; + CL_EXEC( clSetKernelArg(rk_kernel, argc, sizeof(cl_mem), &buffer_rk) ); argc++; + CL_EXEC( clSetKernelArg(rk_kernel, argc, sizeof(cl_mem), &buffer_rwk) ); argc++; + CL_EXEC( clSetKernelArg(rk_kernel, argc, sizeof(cl_mem), &buffer_counters) ); argc++; + CL_EXEC( clSetKernelArg(rk_kernel, argc, sizeof(int), &numProblems) ); argc++; + if (use_queue) + { + CL_EXEC( clSetKernelArg(rk_kernel, argc, sizeof(cl_mem), &buffer_queue) ); argc++; + } + + double _t0 = WallClock(); + + /* Execute kernel */ + cl_event ev; + ret = clEnqueueNDRangeKernel (cl_data->command_queue, rk_kernel, + 1 /* work-group dims */, + NULL /* offset */, + &numThreads /* global work size */, + &cl_data->blockSize /* local work-group size */, + 0, NULL, /* wait list */ + &ev /* this kernel's event */); + if (ret != CL_SUCCESS) { + fprintf(stderr,"Error in clEnqueueTask: ret = %d\n", ret); + //return 1; + } + + /* Wait for the kernel to finish */ + clWaitForEvents(1, &ev); + + double _t1 = WallClock(); + printf("RK time = %f\n", (_t1-_t0)); + + double *u_out = (double *) malloc(sizeof(double)*neq*numProblems); + + CL_EXEC( clEnqueueReadBuffer(cl_data->command_queue, buffer_uout, CL_TRUE, 0, sizeof(double)*neq*numProblems, u_out, 0, NULL, NULL) ); + + rk_counters_t *counters = (rk_counters_t *) malloc(sizeof(rk_counters_t)*numProblems); + if (counters == NULL) + { + fprintf(stderr,"Allocation error %s %d\n", __FILE__, __LINE__); + exit(-1); + } + CL_EXEC( clEnqueueReadBuffer(cl_data->command_queue, buffer_counters, CL_TRUE, 0, sizeof(rk_counters_t)*numProblems, counters, 0, NULL, NULL) ); + + //if (numProblems < 16) + { + int stride = numProblems / 16; + if (stride == 0) stride = 1; + for (int n = 0; n < numProblems; /*n++*/ n += stride) + { + //printf("u[%d] = %f %d %d %f\n", n, u_out[n*neq+kk], counters[n].nsteps, counters[n].niters, u_out_ref[n*neq+kk]); + printf("u[%d] = %e %d %d %f %f %e\n", n, u_out[n*neq+kk], counters[n].nsteps, counters[n].niters, u_in[n*neq+kk], u_out_ref[n*neq+kk], u_in[n*neq+kk] - u_out[n*neq+kk]); + } + } + + int nst_ = 0, nit_ = 0; + for (int i = 0; i < numProblems; ++i) + { + nst_ += counters[i].nsteps; + nit_ += counters[i].niters; + } + printf("nst = %d, nit = %d\n", nst_, nit_); + + if (u_out_ref != NULL) + { + for (int k = 0; k < neq; ++k) + { + double err = 0, ref = 0; + for (int i = 0; i < numProblems; ++i) + { + double diff = u_out[i*neq+k] - u_out_ref[i*neq+k]; + err += (diff*diff); + ref += u_out_ref[i*neq+k]; + } + err = sqrt(err) / numProblems; + ref = sqrt(ref) / numProblems; + if (ref > sqrt(DBL_EPSILON)) + { + if (ref < 1e-20) ref = 1; + printf("Rel error[%d] = %e\n", k, err/ref); + } + } + } + + clReleaseKernel(rk_kernel); + clReleaseMemObject (buffer_rk); + clReleaseMemObject (buffer_uin); + clReleaseMemObject (buffer_uout); + clReleaseMemObject (buffer_ck); + clReleaseMemObject (buffer_rwk); + + free(counters); + free(u_out); + + return 0; +} +int cl_ros_driver(double p, double *u_in, double *u_out_ref, ckdata_t *ck, ros_t *ros, int numProblems) +{ + cl_init(ck); + + double t_start = WallClock(); + + cl_int ret; + + const int kk = ck->n_species; + const int neq = kk+1; + + size_t numThreads = cl_data->blockSize * cl_data->numBlocks; + printf("NP = %d, blockSize = %lu, vectorSize = %d numBlocks = %lu, numThreads = %lu\n", numProblems, cl_data->blockSize, cl_data->vectorSize, cl_data->numBlocks, numThreads); + + int lenrwk = (ck_lenrwk(ck) + ros_lenrwk(ros) + neq) * cl_data->vectorSize; + int leniwk = ros_leniwk(ros) * cl_data->vectorSize; + printf("ck_lenrwk = %d ros_lenrwk = %d ros_leniwk = %d %d %d\n", ck_lenrwk(ck), ros_lenrwk(ros), ros_leniwk(ros), lenrwk, leniwk); + + int use_queue = cl_data->use_queue; + cl_kernel ros_kernel; + if (cl_data->vectorSize > 1) + if (use_queue) + ros_kernel = clCreateKernel(cl_data->program, "ros_driver_vec_queue", &ret); + else + ros_kernel = clCreateKernel(cl_data->program, "ros_driver_vec", &ret); + else + { + if (use_queue) + ros_kernel = clCreateKernel(cl_data->program, "ros_driver_queue", &ret); + else + ros_kernel = clCreateKernel(cl_data->program, "ros_driver", &ret); + } + if (ret != CL_SUCCESS) + { + fprintf(stderr,"clCreateKernel error = %d %s %d\n", ret, __FILE__, __LINE__); + exit(-1); + } + + { + kernelInfo_t kernel_info; + getKernelInfo (&kernel_info, ros_kernel, cl_data->device_info.device_id); + } + + double t_data = WallClock(); + + cl_mem buffer_uin = CreateBuffer (&cl_data->context, CL_MEM_READ_WRITE, sizeof(double)*neq*numProblems, NULL); + cl_mem buffer_uout = CreateBuffer (&cl_data->context, CL_MEM_READ_WRITE, sizeof(double)*neq*numProblems, NULL); + cl_mem buffer_ck = CreateBuffer (&cl_data->context, CL_MEM_READ_ONLY, sizeof(ckdata_t), NULL); + cl_mem buffer_ros = CreateBuffer (&cl_data->context, CL_MEM_READ_ONLY, sizeof(ros_t), NULL); + cl_mem buffer_iwk = CreateBuffer (&cl_data->context, CL_MEM_READ_WRITE, sizeof(int)*leniwk*numThreads, NULL); + cl_mem buffer_rwk = CreateBuffer (&cl_data->context, CL_MEM_READ_WRITE, sizeof(double)*lenrwk*numThreads, NULL); + cl_mem buffer_counters = CreateBuffer (&cl_data->context, CL_MEM_READ_WRITE, sizeof(ros_counters_t)*numProblems, NULL); + + CL_EXEC( clEnqueueWriteBuffer(cl_data->command_queue, buffer_uin, CL_TRUE, 0, sizeof(double)*neq*numProblems, u_in, 0, NULL, NULL) ) + CL_EXEC( clEnqueueWriteBuffer(cl_data->command_queue, buffer_ck, CL_TRUE, 0, sizeof(ckdata_t), ck, 0, NULL, NULL) ) + CL_EXEC( clEnqueueWriteBuffer(cl_data->command_queue, buffer_ros, CL_TRUE, 0, sizeof(ros_t), ros, 0, NULL, NULL) ) + + cl_mem buffer_queue = NULL; + if (use_queue) + { + buffer_queue = CreateBuffer (&cl_data->context, CL_MEM_READ_WRITE, sizeof(int), NULL); + int queue_val = 0; + CL_EXEC( clEnqueueWriteBuffer(cl_data->command_queue, buffer_queue, CL_TRUE, 0, sizeof(int), &queue_val, 0, NULL, NULL) ) + printf("Queue enabled\n"); + } + + printf("Host->dev %f (ms)\n", 1000*(WallClock() - t_data)); + + /* Set kernel argument */ + int argc = 0; + CL_EXEC( clSetKernelArg(ros_kernel, argc, sizeof(double), &p) ); argc++; + CL_EXEC( clSetKernelArg(ros_kernel, argc, sizeof(cl_mem), &buffer_uin) ); argc++; + CL_EXEC( clSetKernelArg(ros_kernel, argc, sizeof(cl_mem), &buffer_uout) ); argc++; + CL_EXEC( clSetKernelArg(ros_kernel, argc, sizeof(cl_mem), &buffer_ck) ); argc++; + CL_EXEC( clSetKernelArg(ros_kernel, argc, sizeof(cl_mem), &buffer_ros) ); argc++; + CL_EXEC( clSetKernelArg(ros_kernel, argc, sizeof(cl_mem), &buffer_iwk) ); argc++; + CL_EXEC( clSetKernelArg(ros_kernel, argc, sizeof(cl_mem), &buffer_rwk) ); argc++; + CL_EXEC( clSetKernelArg(ros_kernel, argc, sizeof(cl_mem), &buffer_counters) ); argc++; + CL_EXEC( clSetKernelArg(ros_kernel, argc, sizeof(int), &numProblems) ); argc++; + if (use_queue) + { + CL_EXEC( clSetKernelArg(ros_kernel, argc, sizeof(cl_mem), &buffer_queue) ); argc++; + } + + double _t0 = WallClock(); + + /* Execute kernel */ + cl_event ev; + ret = clEnqueueNDRangeKernel (cl_data->command_queue, ros_kernel, + 1 /* work-group dims */, + NULL /* offset */, + &numThreads /* global work size */, + &cl_data->blockSize /* local work-group size */, + 0, NULL, /* wait list */ + &ev /* this kernel's event */); + if (ret != CL_SUCCESS) { + fprintf(stderr,"Error in clEnqueueTask: ret = %d\n", ret); + //return 1; + } + + /* Wait for the kernel to finish */ + clWaitForEvents(1, &ev); + + double _t1 = WallClock(); + printf("ROS time = %f\n", (_t1-_t0)); + + double *u_out = (double *) malloc(sizeof(double)*neq*numProblems); + + CL_EXEC( clEnqueueReadBuffer(cl_data->command_queue, buffer_uout, CL_TRUE, 0, sizeof(double)*neq*numProblems, u_out, 0, NULL, NULL) ); + + ros_counters_t *counters = (ros_counters_t *) malloc(sizeof(ros_counters_t)*numProblems); + if (counters == NULL) + { + fprintf(stderr,"Allocation error %s %d\n", __FILE__, __LINE__); + exit(-1); + } + CL_EXEC( clEnqueueReadBuffer(cl_data->command_queue, buffer_counters, CL_TRUE, 0, sizeof(ros_counters_t)*numProblems, counters, 0, NULL, NULL) ); + + printf("Dev->host %f (ms)\n", 1000*(WallClock() - _t1)); + + if (1)//numProblems < 16) + { + int stride = numProblems / 16; // + ((numProblems % 16 == 0) ? 0 : 1); + if (stride == 0) stride = 1; + for (int n = 0; n < numProblems; n += stride) + //for (int n = 0; n < (numProblems > 16 ? 16 : numProblems); n++) + { + printf("u[%d] = %f %d %d %f %f %e\n", n, u_out[n*neq+kk], counters[n].nst, counters[n].niters, u_in[n*neq+kk], u_out_ref[n*neq+kk], u_in[n*neq+kk] - u_out[n*neq+kk]); + } + } + + int nst_ = 0, nit_ = 0; + for (int i = 0; i < numProblems; ++i) + { + nst_ += counters[i].nst; + nit_ += counters[i].niters; + } + printf("nst = %d, nit = %d\n", nst_, nit_); + + if (u_out_ref != NULL) + { + for (int k = 0; k < neq; ++k) + { + double err = 0, ref = 0; + for (int i = 0; i < numProblems; ++i) + { + double diff = u_out[i*neq+k] - u_out_ref[i*neq+k]; + err += (diff*diff); + ref += u_out_ref[i*neq+k]; + } + err = sqrt(err) / numProblems; + ref = sqrt(ref) / numProblems; + if (ref > sqrt(DBL_EPSILON)) + { + if (ref < 1e-20) ref = 1; + printf("Rel error[%d] = %e\n", k, err/ref); + } + } + } + + clReleaseKernel(ros_kernel); + clReleaseMemObject (buffer_ros); + clReleaseMemObject (buffer_uin); + clReleaseMemObject (buffer_uout); + clReleaseMemObject (buffer_ck); + clReleaseMemObject (buffer_iwk); + clReleaseMemObject (buffer_rwk); + if (use_queue) + clReleaseMemObject (buffer_queue); + + free(counters); + free(u_out); + + printf("Total CL time = %f\n", WallClock() - t_start); + + return 0; +} diff --git a/opencl/cl_macros.h b/opencl/cl_macros.h new file mode 100644 index 0000000..e62d3e1 --- /dev/null +++ b/opencl/cl_macros.h @@ -0,0 +1,50 @@ +#ifndef __cl_macros_h +#define __cl_macros_h + +#ifdef __OPENCL_VERSION__ + #define __ckdata_attr __global +#else + /* Define these as empty for non-OpenCL builds ... */ + #define __global + #define __constant + #define __local + #define __kernel + #define __private + #define __ckdata_attr +#endif + +#ifndef __blockSize + //#warning 'setting __blockSize = 1' + #define __blockSize (1) +#endif + +#ifndef __arrayStride + #define __arrayStride (__blockSize) +#endif + +#if (__arrayStride == 1) + #define __getIndex(__idx) (__idx) +#else + #define __getIndex(__idx) ((__idx) * __arrayStride) +#endif + +#define __inline inline + +#if 1 + #define __tmpstr2(__x__) #__x__ + #define __tmpstr1(__x__) __tmpstr2(__x__) + #pragma message "__blockSize = " __tmpstr1(__blockSize) + #pragma message "__getIndex = " __tmpstr1(__getIndex(1)) + #pragma message "__arrayStride = " __tmpstr1(__arrayStride) + #pragma message "__ckdata_attr = " __tmpstr1(__ckdata_attr) + //#pragma message "__ValueType = " __tmpstr1(__ValueType) + //#pragma message "__MaskType = " __tmpstr1(__MaskType) + #ifdef __Alignment + #pragma message "__Alignment = " __tmpstr1(__Alignment) + #endif + + #undef __tmpstr1 + #undef __tmpstr2 +#endif + +#endif diff --git a/opencl/clock.c b/opencl/clock.c new file mode 100644 index 0000000..eec9907 --- /dev/null +++ b/opencl/clock.c @@ -0,0 +1,17 @@ +#include + +#include + +double WallClock (void) +{ + struct timeval t; + //struct timezone tz; + //gettimeofday (&t, &tz); + gettimeofday (&t, NULL); + return (double) t.tv_sec + 1.0e-6 * (double) t.tv_usec; +} + +void wallclock (double *t) { *t = WallClock(); } +void wallclock_ (double *t) { *t = WallClock(); } +void wallclock__ (double *t) { *t = WallClock(); } + diff --git a/opencl/clock.h b/opencl/clock.h new file mode 100644 index 0000000..420abfe --- /dev/null +++ b/opencl/clock.h @@ -0,0 +1,21 @@ +#ifndef __clock_h +#define __clock_h + +#include + +#ifdef __cplusplus +extern "C" +{ +#endif + +double WallClock (void); + +void wallclock (double *t); +void wallclock_ (double *t); +void wallclock__ (double *t); + +#ifdef __cplusplus +} +#endif + +#endif diff --git a/opencl/cv_integrator.h b/opencl/cv_integrator.h new file mode 100644 index 0000000..9723ae9 --- /dev/null +++ b/opencl/cv_integrator.h @@ -0,0 +1,235 @@ +#ifndef __cv_integrator_h +#define __cv_integrator_h + +#include +#include + +#include +#include + +#include + +#ifdef DEBUG + #ifdef NDEBUG + #undef NDEBUG + #endif +#else + #define NDEBUG +#endif +#include + +#include + +#ifdef USE_SUNDIALS + + #include /* prototypes for CVODE fcts., consts. */ + #include /* serial N_Vector types, fcts., macros */ + #include /* prototype for CVDense */ + #include /* prototype for CVDiag */ + #include /* definitions DlsMat DENSE_ELEM */ + #include /* definition of type realtype */ + #ifdef USE_SUNDIALS_LAPACK + #include /* prototype for CVLapackDense */ + #endif + + #define SUNDIALS_VERSION_MAJOR (2) + #define SUNDIALS_VERSION_MINOR (5) + #if defined(SUNDIALS_VERSION_MAJOR) && defined(SUNDIALS_VERSION_MINOR) + #if (SUNDIALS_VERSION_MAJOR >= 2 && SUNDIALS_VERSION_MINOR > 4) + #warning 'using long int for SUNDIALS integers' + #define SUNDIALS_INTTYPE long int + #endif + #endif + #if defined(SUNDIALS_INTTYPE) + typedef SUNDIALS_INTTYPE SUNDIALS_inttype; + #else + typedef int SUNDIALS_inttype; + #endif + #undef SUNDIALS_INTTYPE + +#endif + +#ifdef _OPENMP +#include +#endif + +namespace CV +{ + +template +int CV_UserDefinedRHS (realtype t, N_Vector y, N_Vector ydot, void *user_data) +{ + int neq = NV_LENGTH_S(y); + double *y_data = NV_DATA_S(y); + double *ydot_data = NV_DATA_S(ydot); + + Func &func = *((Func *) user_data); + + func (neq, t, y_data, ydot_data); + + return (0); +} + +template +struct Integrator +{ + typedef double value_type; + + int itol; + double rtol, atol; + + int min_iters, max_iters; + + void *cv_mem; + + const int neq; + + int nst, nfe, nje, nni, nlu; + + Integrator(const int _neq, bool use_cvdiag = false) : + neq(_neq), + itol(1), atol(1.e-9), rtol(1.e-11), + min_iters(0), max_iters(2000), + cv_mem(NULL), + nst(0), nfe(0), nje(0), nni(0), nlu(0) + { + /* Create CVODE: allocate internal solver memory + and specify the BDF and Newton options */ + this->cv_mem = CVodeCreate (CV_BDF, CV_NEWTON); + assert(this->cv_mem); + + /* Create a vector of length NEQ for IC */ + //N_Vector y = N_VMake_Serial(neq,NULL); + N_Vector y = N_VNew_Serial(neq); + + int ierr; + + /* Initialize CVODE: initialize internal memory, specify the RHS function and IC's */ + ierr = CVodeInit (cv_mem, CV_UserDefinedRHS, 0.0, y); + assert(ierr == CV_SUCCESS); + + /* Specify integration tolerances: useing scalar+scalar */ + ierr = CVodeSStolerances (cv_mem, rtol, atol); + assert(ierr == CV_SUCCESS); + + /* Set the max # of internal steps for CV_NORMAL */ + ierr = CVodeSetMaxNumSteps (cv_mem, max_iters); + assert(ierr == CV_SUCCESS); + + /* Set the error file to stdout */ + ierr = CVodeSetErrFile (cv_mem, stderr); + assert(ierr == CV_SUCCESS); + + /* Initialize the SUNDIALS dense matrix object */ + if (use_cvdiag) + { + ierr = CVDiag(this->cv_mem); + printf("initialized CVDiag\n"); + } + else + ierr = CVDense(this->cv_mem, this->neq); + assert(ierr == CV_SUCCESS); + + N_VDestroy_Serial(y); + } + + ~Integrator() + { + if (cv_mem); + CVodeFree(&cv_mem); + } + + int init (double &t, const double &t_stop, double y_data[], Func& func) + { + /* Create a vector of length NEQ for IC */ + N_Vector y = N_VMake_Serial(neq,y_data); + + /* Set the user-defined-data pointer */ + int ierr = CVodeSetUserData (cv_mem, (void*)&func); + assert(ierr == CV_SUCCESS); + + this->nst = 0; + this->nfe = 0; + this->nje = 0; + this->nni = 0; + this->nlu = 0; + + /* Set the user-defined-data pointer */ + ierr = CVodeSetUserData (cv_mem, (void*)&func); + assert(ierr == CV_SUCCESS); + + ierr = CVodeReInit (cv_mem, t, y); + assert(ierr == CV_SUCCESS); + + N_VDestroy_Serial(y); + + return 0; + } + + int solve (double &t, const double &t_stop, double y_data[], Func &func, const int itask = CV_NORMAL) + { + N_Vector y = N_VMake_Serial(neq,y_data); + + int ierr = CVodeReInit (cv_mem, t, y); + assert(ierr == CV_SUCCESS); + + while ((t - t_stop) < 0.0) + { + int ierr = CVode (cv_mem, t_stop, y, &t, itask); + //int ierr = CVode (cv_mem, t_stop, y, &t, CV_ONE_STEP); + //printf("%e %e\n", t, y_data[neq-1]); + + if (ierr != CV_SUCCESS) + { + if (ierr == CV_MEM_NULL || ierr == CV_NO_MALLOC) { + fprintf(stderr,"CVODE ERROR: ierr == CV_MEM_NULL || ierr == CV_NO_MALLOC\n"); exit(1); + } + else if (ierr == CV_TOO_MUCH_WORK) { + fprintf(stderr,"CVODE WARNING: ierr == CV_TOO_MUCH_WORK: t=%e, t_stop=%e\n", t, t_stop); + } + else if (ierr == CV_TOO_MUCH_ACC) { + fprintf(stderr,"CVODE ERROR: ierr == CV_TOO_MUCH_ACC\n"); exit(1); + } + else if (ierr == CV_ERR_FAILURE || ierr == CV_CONV_FAILURE) { + fprintf(stderr,"CVODE ERROR: ierr == CV_ERR_FAILURE || CV_CONV_FAILURE\n"); exit(1); + } + else if (ierr == CV_LINIT_FAIL || ierr == CV_LSETUP_FAIL || ierr == CV_LSOLVE_FAIL) { + fprintf(stderr,"CVODE ERROR: ierr == CV_LINIT_FAIL || ierr == CV_LSETUP_FAIL || ierr == CV_LSOLVE_FAIL\n"); exit(1); + } + /*else if (ierr == CV_SUCCESS) { + if (t >= t_stop) + break; // exit the while loop + else { + //printf("success but haven't reached t_stop yet: t=%e, t_stop=%e\n", t, t_stop); + continue; // jump to the start of the loop .. skip the next stuff + } + }*/ + else { + fprintf(stderr,"CVODE ERROR: Unknown error flag = %d\n", ierr); exit(-1); + } + } + + long int _nst, _nfe, _nsetups, _nje, _nni, _nfeDQ; + ierr = CVodeGetNumSteps (cv_mem, &_nst); + ierr = CVodeGetNumRhsEvals (cv_mem, &_nfe); + ierr = CVodeGetNumLinSolvSetups (cv_mem, &_nsetups); + ierr = CVodeGetNumNonlinSolvIters (cv_mem, &_nni); + ierr = CVDlsGetNumJacEvals(cv_mem, &_nje); + ierr = CVDlsGetNumRhsEvals(cv_mem, &_nfeDQ); + + this->nfe += _nfe + _nfeDQ; + this->nst += _nst; + this->nni += _nni; + this->nje += _nje; + this->nlu += _nsetups; + } + + N_VDestroy_Serial(y); + + return 0; + } +}; + +} // end namespace CV + +#endif diff --git a/opencl/inputs/ethylene.bin b/opencl/inputs/ethylene.bin new file mode 100644 index 0000000000000000000000000000000000000000..40b48fb6ae634173d247591f74e1e17291d6d858 GIT binary patch literal 83172 zcmb?^2Rv2(|Nk{h*&{TpC_-f`-E-bHMWP`MM3X{$*pVbCzbSxh{Fk3iJo(j3oG zU>-2k4B*7E-LgH5Z~rSCmd0Th7wB+B7gLBCa6I z;J%4h(^DYlwIF-*(FXd*L}wlfp;t=g9Lq#|sP7MmxT- zsNQWt)(h;Z`3UPd4B>Mgab9|PU>Zw5+MnyaPb?M!a=Ui4&203dH+d}$|I|>A@Chul zZ+4uC`QZB<*6tCfX--w%=DA9bXIXFR6I&J807TUl&udJS0uDnIbgfsK(!!&|;$v1lal*V1 zaZtV`y~}jH7ajW$_>N~qJ#u39nD&FOjj=~d+xLs8?xvppvMpT7`y4pi*WMr~_ln+J z|GvBXtsoecJyF=+!4aKXA}7G>8He#}&z=&02d9RLw!0kae^U54OvG+cNDuZ(#n7QJFxy4#u; z)VNfI*CBQzX*bMEJZig_f{@A8X)V^Gz=oU7p#M-dU 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z@twQvh1~pyU+nAP@4a!=-w?;a>v4lih(AZs2l;A*1E&>;tKzs1=fI9ma4s2|0@&hm zq~>|*#VI*378>M0z62+npPR`r^*&MYm&psdVWH9W))(id)7?^4G( z7*6uYywIMLIU2+wG>81}<;ymNrKi8aL3$w<<$`=vYorUV1+_5|k2ee7sPj}D*dxe= z^N0t148MDCWmf1LoT>T+IWP_yI@i$0ux-IvsR>N-95&OTc4%-88uTaUh2oVbtrKc| z!XV%6m&^-5NTpph>FlPzy9khGb3DiMfgW zI8j&IVws`<;>**arp93I*Hh|&xgZTv_XXzG(nxYUQmmqp0{!^?9@3snplr%(-`w&`q3$$Kayt#>Onoju)$?|x1WnS z2|sJOGLnkHukKeXY!IYjWq=&dSZJxLu)nm^?yyulG|Lwu)nC6(G**u$IZcBLkbJ)r0O$s0ZbUVbyn*Zz~mZ`c&2@pHHcpmVUf)AIa8)+yp4AMTHM=v@}>LF!mCEf2myd!OhL@sJN|3VQ^vB(Ikac`W!^ z@w2gr7f4lY$_N+~FZCc73B+igZw#! zKQ-_DYiUIAAYZ~H^pVeEa!$I}a>O7yi@4jpTVa7}cBIB3@p~8 +#include +#include +#include + +#endif + +//#include + +#include + +#define __inline inline + +#define rk_uround() ( DBL_EPSILON ) + +// f1 = dt*f(t,x) +// f2 = dt*f(t+ c20*dt,x + c21*f1) +// f3 = dt*f(t+ c30*dt,x + c31*f1 + c32*f2) +// f4 = dt*f(t+ c40*dt,x + c41*f1 + c42*f2 + c43*f3) +// f5 = dt*f(t+dt,x + c51*f1 + c52*f2 + c53*f3 + c54*f4) +// f6 = dt*f(t+ c60*dt,x + c61*f1 + c62*f2 + c63*f3 + c64*f4 + c65*f5) +// +// fifth-order runge-kutta integration +// x5 = x + b1*f1 + b3*f3 + b4*f4 + b5*f5 + b6*f6 +// fourth-order runge-kutta integration +// x = x + a1*f1 + a3*f3 + a4*f4 + a5*f5 + +// Single-step function +__inline +int rkf45 (const int neq, const double h, __global double *restrict y, __global double *restrict y_out, __global double *rwk, RHS_Function_t func, __private void *user_data) +{ + #define c20 ( 0.25) + #define c21 ( 0.25) + #define c30 ( 0.375) + #define c31 ( 0.09375) + #define c32 ( 0.28125) + #define c40 ( 0.92307692307692) + #define c41 ( 0.87938097405553) + #define c42 (-3.2771961766045) + #define c43 ( 3.3208921256258) + #define c51 ( 2.0324074074074) + #define c52 (-8.0) + #define c53 ( 7.1734892787524) + #define c54 (-0.20589668615984) + #define c60 ( 0.5) + #define c61 (-0.2962962962963) + #define c62 ( 2.0) + #define c63 (-1.3816764132554) + #define c64 ( 0.45297270955166) + #define c65 (-0.275) + #define a1 ( 0.11574074074074) + #define a2 ( 0.0) + #define a3 ( 0.54892787524366) + #define a4 ( 0.5353313840156) + #define a5 (-0.2) + #define b1 ( 0.11851851851852) + #define b2 ( 0.0) + #define b3 ( 0.51898635477583) + #define b4 ( 0.50613149034201) + #define b5 (-0.18) + #define b6 ( 0.036363636363636) +/* const double c20 = 0.25, + c21 = 0.25, + c30 = 0.375, + c31 = 0.09375, + c32 = 0.28125, + c40 = 0.92307692307692, + c41 = 0.87938097405553, + c42 =-3.2771961766045, + c43 = 3.3208921256258, + c51 = 2.0324074074074, + c52 =-8.0, + c53 = 7.1734892787524, + c54 =-0.20589668615984, + c60 = 0.5, + c61 =-0.2962962962963, + c62 = 2.0, + c63 =-1.3816764132554, + c64 = 0.45297270955166, + c65 =-0.275, + a1 = 0.11574074074074, + a2 = 0.0, + a3 = 0.54892787524366, + a4 = 0.5353313840156, + a5 =-0.2, + b1 = 0.11851851851852, + b2 = 0.0, + b3 = 0.51898635477583, + b4 = 0.50613149034201, + b5 =-0.18, + b6 = 0.036363636363636;*/ + + // local dependent variables (5 total) + __global double *restrict f1 = rwk ; + __global double *restrict f2 = rwk + __getIndex( neq) ; + __global double *restrict f3 = rwk + __getIndex(2*neq) ; + __global double *restrict f4 = rwk + __getIndex(3*neq) ; + __global double *restrict f5 = rwk + __getIndex(4*neq) ; + __global double *restrict f6 = rwk + __getIndex(5*neq) ; + __global double *restrict ytmp = rwk + __getIndex(6*neq) ; + + // 1) + cklib_callback(neq, 0.0, y, f1, user_data); + + for (int k = 0; k < neq; k++) + { + //f1[k] = h * ydot[k]; + f1[__getIndex(k)] *= h; + ytmp[__getIndex(k)] = y[__getIndex(k)] + c21 * f1[__getIndex(k)]; + } + + // 2) + cklib_callback(neq, 0.0, ytmp, f2, user_data); + + for (int k = 0; k < neq; k++) + { + //f2[k] = h * ydot[k]; + f2[__getIndex(k)] *= h; + ytmp[__getIndex(k)] = y[__getIndex(k)] + c31 * f1[__getIndex(k)] + c32 * f2[__getIndex(k)]; + } + + // 3) + cklib_callback(neq, 0.0, ytmp, f3, user_data); + + for (int k = 0; k < neq; k++) { + //f3[k] = h * ydot[k]; + f3[__getIndex(k)] *= h; + ytmp[__getIndex(k)] = y[__getIndex(k)] + c41 * f1[__getIndex(k)] + c42 * f2[__getIndex(k)] + c43 * f3[__getIndex(k)]; + } + + // 4) + cklib_callback(neq, 0.0, ytmp, f4, user_data); + + for (int k = 0; k < neq; k++) { + //f4[k] = h * ydot[k]; + f4[__getIndex(k)] *= h; + ytmp[__getIndex(k)] = y[__getIndex(k)] + c51 * f1[__getIndex(k)] + c52 * f2[__getIndex(k)] + c53 * f3[__getIndex(k)] + c54 * f4[__getIndex(k)]; + } + + // 5) + cklib_callback(neq, 0.0, ytmp, f5, user_data); + + for (int k = 0; k < neq; k++) { + //f5[k] = h * ydot[k]; + f5[__getIndex(k)] *= h; + ytmp[__getIndex(k)] = y[__getIndex(k)] + c61*f1[__getIndex(k)] + c62*f2[__getIndex(k)] + c63*f3[__getIndex(k)] + c64*f4[__getIndex(k)] + c65*f5[__getIndex(k)]; + } + + // 6) + cklib_callback(neq, 0.0, ytmp, f6, user_data); + + for (int k = 0; k < neq; k++) + { + //const T f6 = h * ydot[k]; + f6[__getIndex(k)] *= h; + + // 5th-order RK value. + const double r5 = b1*f1[__getIndex(k)] + b3*f3[__getIndex(k)] + b4*f4[__getIndex(k)] + b5*f5[__getIndex(k)] + b6*f6[__getIndex(k)]; + + // 4th-order RK residual. + const double r4 = a1*f1[__getIndex(k)] + a3*f3[__getIndex(k)] + a4*f4[__getIndex(k)] + a5*f5[__getIndex(k)]; + + // Trucation error: difference between 4th and 5th-order RK values. + rwk[__getIndex(k)] = fabs(r5 - r4); + + // Update solution. + y_out[__getIndex(k)] = y[__getIndex(k)] + r5; // Local extrapolation + } + + return RK_SUCCESS; + + #undef c20 + #undef c21 + #undef c30 + #undef c31 + #undef c32 + #undef c40 + #undef c41 + #undef c42 + #undef c43 + #undef c51 + #undef c52 + #undef c53 + #undef c54 + #undef c60 + #undef c61 + #undef c62 + #undef c63 + #undef c64 + #undef c65 + #undef a1 + #undef a2 + #undef a3 + #undef a4 + #undef a5 + #undef b1 + #undef b2 + #undef b3 + #undef b4 + #undef b5 + #undef b6 +} + +__inline +double rk_wnorm (__global const rk_t *restrict rk, __global const double *restrict x, __global const double *restrict y) +{ + const int neq = rk->neq; + double sum = 0; + for (int k = 0; k < neq; k++) + { + double ewt = (rk->s_rtol * fabs(y[__getIndex(k)])) + rk->s_atol; + double prod = x[__getIndex(k)] / ewt; + sum += (prod*prod); + } + + return sqrt(sum / (double)neq); +} + +int rk_hin (__global const rk_t *restrict rk, const double t, double *h0, __global double *restrict y, __global double *rwk, RHS_Function_t func, __private void *user_data) +{ + //value_type tround = tdist * this->uround(); + //double tdist = t_stop - t; + //double tround = tdist * rk_uround(); + + // Set lower and upper bounds on h0, and take geometric mean as first trial value. + // Exit with this value if the bounds cross each other. + + //rk->h_min = fmax(tround * 100.0, rk->h_min); + //rk->h_max = fmin(tdist, rk->h_max); + + const int neq = rk->neq; + + __global double *restrict ydot = rwk; + __global double *restrict y1 = ydot + __getIndex(neq); + __global double *restrict ydot1 = y1 + __getIndex(neq); + + int need_ydot = 1; + + // Adjust upper bound based on ydot ... +/* if (0) + { + need_ydot = false; + + // compute ydot at t=t0 + func (neq, y, ydot); + ++this->nfe; + + for (int k = 0; k < neq; k++) + { + value_type dely = 0.1 * fabs(y[k]) + this->atol; + value_type hub0 = hub; + if (hub * fabs(ydot[k]) > dely) hub = dely / fabs(ydot[k]); + //printf("k=%d, hub0 = %e, hub = %e\n", k, hub0, hub); + } + }*/ + + double hlb = rk->h_min; + double hub = rk->h_max; + + double hg = sqrt(hlb*hub); + + if (hub < hlb) + { + *h0 = hg; + return RK_SUCCESS; + } + + // Start iteration to find solution to ... {WRMS norm of (h0^2 y'' / 2)} = 1 + + const int miters = 10; + int hnew_is_ok = 0; + double hnew = hg; + int iter = 0; + int ierr = RK_SUCCESS; + + // compute ydot at t=t0 + if (need_ydot) + { + cklib_callback(neq, 0.0, y, ydot, user_data); + //++rk->nfe; + need_ydot = 0; + } + + while(1) + { + // Estimate y'' with finite-difference ... + //double t1 = hg; + + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < neq; k++) + y1[__getIndex(k)] = y[__getIndex(k)] + hg * ydot[__getIndex(k)]; + + // compute y' at t1 + cklib_callback (neq, 0.0, y1, ydot1, user_data); + //++rk->nfe; + + // Compute WRMS norm of y'' + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < neq; k++) + y1[__getIndex(k)] = (ydot1[__getIndex(k)] - ydot[__getIndex(k)]) / hg; + + double yddnrm = rk_wnorm (rk, y1, y); + + //std::cout << "iter " << iter << " hg " << hg << " y'' " << yddnrm << std::endl; + //std::cout << "ydot " << ydot[neq-1] << std::endl; + + // should we accept this? + if (hnew_is_ok || iter == miters) + { + hnew = hg; + //if (iter == miters) fprintf(stderr, "ERROR_HIN_MAX_ITERS\n"); + ierr = (hnew_is_ok) ? RK_SUCCESS : RK_HIN_MAX_ITERS; + break; + } + + // Get the new value of h ... + hnew = (yddnrm*hub*hub > 2.0) ? sqrt(2.0 / yddnrm) : sqrt(hg * hub); + + // test the stopping conditions. + double hrat = hnew / hg; + + // Accept this value ... the bias factor should bring it within range. + if ( (hrat > 0.5) && (hrat < 2.0) ) + //if ( all(hrat > 0.5) && all(hrat < 2.0) ) + hnew_is_ok = 1; + + // If y'' is still bad after a few iterations, just accept h and give up. + //if ( (iter > 1) && all(hrat > 2.0) ) { + if ( (iter > 1) && (hrat > 2.0) ) { + hnew = hg; + hnew_is_ok = 1; + } + + //printf("iter=%d, yddnrw=%e, hnew=%e, hlb=%e, hub=%e\n", iter, yddnrm, hnew, hlb, hub); + + hg = hnew; + iter ++; + } + + // bound and bias estimate + *h0 = hnew * 0.5; + *h0 = fmax(*h0, hlb); + *h0 = fmin(*h0, hub); + + //printf("h0=%e, hlb=%e, hub=%e\n", h0, hlb, hub); + + return ierr; +} + +int rk_lenrwk (__global const rk_t *rk) +{ + return (8 * rk->neq); +} +int rk_create (__global rk_t *rk, const int neq)//, const int itol, const double *rtol, const double *atol) +{ + rk->neq = neq; + + //rk->lenrwk = 8*neq; + //rk->rwk = (double *) malloc(sizeof(double)* rk->lenrwk); + + rk->max_iters = 1000; + rk->min_iters = 1; + + //rk->h = 0.; + rk->h_max = 0.; + rk->h_min = 0.; + + rk->adaption_limit = 4; + +// rk->itol = itol; + //rk->v_rtol = NULL; + //rk->v_atol = NULL; +// assert (itol == 1); + +// rk->s_rtol = *rtol; +// rk->s_atol = *atol; + rk->itol = 1; + rk->s_rtol = 1.0e-11; + rk->s_atol = 1.0e-9; + + //rk->iter = 0; + //rk->nst = 0; + //rk->nfe = 0; + + return RK_SUCCESS; +} +int rk_destroy (__global rk_t *rk) +{ + //free (rk->rwk); + //if (rk->v_rtol) free(rk->v_rtol); + //if (rk->v_atol) free(rk->v_atol); + + return RK_SUCCESS; +} + +int rk_init (__global rk_t *rk, double t0, const double t_stop) +{ + rk->t_stop = t_stop; + + rk->h_min = 0.0; + rk->h_max = 0.0; + + const double t_dist = rk->t_stop - t0; + rk->t_round = t_dist * rk_uround(); + + if (t_dist < (rk->t_round * 2.0)) + { + //fprintf(stderr, "error: tdist < 2.0 * tround %e\n", tdist); + return RK_TDIST_TOO_SMALL; + } + + if (rk->h_min < rk->t_round) rk->h_min = rk->t_round * 100.0; + if (rk->h_max < rk->t_round) rk->h_max = t_dist / (double)rk->min_iters; + + return RK_SUCCESS; + + // Estimate the initial step size ... + //if (rk->h < rk->h_min) + // ierr = rk_hin (rk, t, t_stop, &rk->h, y, func, user_data); + + //printf("hin = %e %e\n", t_stop, rk->h); + + //return ierr; +} + +int rk_solve (__global const rk_t *rk, double *tcur, double *hcur, __private rk_counters_t *counters, __global double y[], __global double rwk[], RHS_Function_t func, __private void *user_data) +{ + const int neq = rk->neq; + + int ierr = RK_SUCCESS; + + //printf("h = %e %e %e\n", *hcur, rk->h_min, rk->h_max); + // Estimate the initial step size ... + if (*hcur < rk->h_min) + { + ierr = rk_hin (rk, *tcur, hcur, y, rwk, func, user_data); + //printf("hin = %e %e %e %d\n", *hcur, rk->h_min, rk->h_max, ierr); + if (ierr != RK_SUCCESS) + { + y[__getIndex(neq-1)] = *hcur; + return ierr; + } + } + + #define t (*tcur) + #define h (*hcur) + #define nst (counters->nsteps) + #define iter (counters->niters) + + //double t = *tcur; + + //int nst = 0, nfe = 0, iter = 0; + nst = 0; + //nfe = 0; + iter = 0; + + while (fabs(t - rk->t_stop) > rk->t_round) + { + //const double h = *hnext; + + __global double *ytmp = rwk + __getIndex(neq*7); + + // Take a trial step over h_cur ... + rkf45 (neq, h, y, ytmp, rwk, func, user_data); + + double herr = fmax(1.0e-20, rk_wnorm (rk, rwk, y)); + + // Is there error acceptable? + int accept = (herr <= 1.0) || (h <= rk->h_min); + if (accept) + { + // update solution ... + t += h; + nst++; + + for (int k = 0; k < neq; k++) + y[__getIndex(k)] = ytmp[__getIndex(k)]; + } + + double fact = sqrt( sqrt(1.0 / herr) ) * (0.840896415); + + // Restrict the rate of change in dt + fact = fmax(fact, 1.0 / rk->adaption_limit); + fact = fmin(fact, rk->adaption_limit); + + //if (iter % 100 == 0) + // printf("iter = %d: passed=%d ... t = %e, fact = %f %f %e\n", iter, (accept ? (h <= rk->h_min ? -1 : 1) : 0), t, fact, y[__getIndex(neq-1)], h); + + // Apply grow/shrink factor for next step. + h = h * fact; + + // Limit based on the upper/lower bounds + h = fmin(h, rk->h_max); + h = fmax(h, rk->h_min); + + // Stretch the final step if we're really close and we didn't just fail ... + if (herr <= 1.0 && fabs((t + h) - rk->t_stop) < rk->h_min) + h = rk->t_stop - t; + + // Don't overshoot the final time ... + if (t + h > rk->t_stop) + h = rk->t_stop - t; + + //nfe += 6; + ++iter; + if (rk->max_iters && iter > rk->max_iters) { + ierr = RK_TOO_MUCH_WORK; + //printf("(iter > max_iters)\n"); + break; + } + } + + //*tcur = t; + + //counters->niters = iter; + //counters->nsteps = nst; + + #undef t + #undef h + #undef nst + #undef iter + + return ierr; +} diff --git a/opencl/rk.h b/opencl/rk.h new file mode 100644 index 0000000..a0f0d51 --- /dev/null +++ b/opencl/rk.h @@ -0,0 +1,67 @@ +#ifndef __rk_h +#define __rk_h + +#include +#include + +#ifdef __cplusplus +extern "C" +{ +#endif + +//enum { __rk_max_neq = 53 }; + +typedef struct //_rk_s +{ + int neq; + + int itol; + double s_rtol, s_atol; + //double v_rtol[__rk_max_neq], v_atol[__rk_max_neq]; + + int max_iters, min_iters; + + double adaption_limit; + + double h_min, h_max; + double t_round; + double t_stop; + + // Private for each ... + //double h; + //int iter, nst, nfe; + + //int lenrwk; + //double *rwk; +} +rk_t; + +typedef struct //_rk_counters_s +{ + int niters, nsteps; +} +rk_counters_t; + +//typedef int (*RHS_Function_t)(int neq, double tcur, double *y, double *ydot, void *user_data); +typedef void* RHS_Function_t; + + +int rk_create (__global rk_t *rk, const int neq); +int rk_lenrwk (__global const rk_t *rk); +int rk_destroy (__global rk_t *rk); +int rk_init (__global rk_t *rk, const double t0, const double t_stop); + +//int rk_callback (int neq, double tcur, __global double *y, __global double *ydot, __private void *user_data); + +int rk_solve (__global const rk_t *rk, double *tcur, double *hnext, __private rk_counters_t *counters, __global double y[], __global double rwk[], RHS_Function_t func, __private void *user_data); + +#define RK_SUCCESS (0) +#define RK_TOO_MUCH_WORK (-1) +#define RK_TDIST_TOO_SMALL (-2) +#define RK_HIN_MAX_ITERS (-3) + +#ifdef __cplusplus +} +#endif + +#endif diff --git a/opencl/ros.c b/opencl/ros.c new file mode 100644 index 0000000..2b130a2 --- /dev/null +++ b/opencl/ros.c @@ -0,0 +1,1019 @@ +#ifndef __OPENCL_VERSION__ + +#include +#include +#include +#include + +#endif + +#include + +#define ros_uround() ( DBL_EPSILON ) + +/*void ros_setewt (__global const ros_t *ros, __global const double *y, __global double *ewt) +{ + const int neq = ros->neq; + for (int k = 0; k < neq; k++) + { + const double ewt_ = (ros->s_rtol * fabs(y[__getIndex(k)])) + ros->s_atol; + ewt[k] = 1.0 / ewt_; + } +}*/ +inline double ros_getewt (__global const ros_t *ros, const int k, __global const double *y) +{ + const double ewtk = (ros->s_rtol * fabs(y[__getIndex(k)])) + ros->s_atol; + return (1.0/ewtk); +} +inline double ros_wnorm (__global const ros_t *ros, __global const double *x, __global const double *y) +{ + const int neq = ros->neq; + double sum = 0; + for (int k = 0; k < neq; k++) + { + const double ewtk = ros_getewt(ros, k, y); + double prod = x[__getIndex(k)] * ewtk; + sum += (prod*prod); + } + + return sqrt(sum / (double)neq); +} +inline void ros_dzero (const int len, __global double x[]) +{ + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < len; ++k) + x[__getIndex(k)] = 0.0; +} +inline void ros_dcopy (const int len, const __global double src[], __global double dst[]) +{ + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < len; ++k) + dst[__getIndex(k)] = src[__getIndex(k)]; +} +/*inline void dcopy_if (const int len, const MaskType &mask, const __global double src[], __global double dst[]) +{ + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < len; ++k) + dst[k] = if_then_else (mask, src[k], dst[k]); +}*/ + +inline void ros_daxpy (const int len, const double alpha, const __global double x[], __global double y[]) +{ + // Alpha is scalar type ... and can be easily checked. + if (alpha == 1.0) + { + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < len; ++k) + y[__getIndex(k)] += x[__getIndex(k)]; + } + else if (alpha != 0.0) + { + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < len; ++k) + y[__getIndex(k)] += alpha * x[__getIndex(k)]; + } +} +/*template +inline void ros_daxpy (const int& len, const T1& alpha, const T2 x[], T2 y[], vector_type) +{ + // Alpha is SIMD type -- hard to switch on value. + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < len; ++k) + y[k] += (alpha * x[k]); +}*/ + +/* +inline int _find_pivot (const int n, const int k, __global const double *A_k, int *piv) +{ + // Find the row pivot + *piv = k; + for (int i = k+1; i < n; ++i) + { + if (fabs(A_k[i]) > fabs(A_k[*piv])) *piv = i; + } + + // Test for singular value ... + if (A_k[*piv] == 0.0) + return (k+1); + else + return 0; +}*/ +/*template +inline int _find_pivot (const int &n, const int &k, ValueType *A_k, PivotType &piv, vector_type) +{ + // Make sure the simd's are equal width! + { + typedef typename enable_if< (ValueType::width == PivotType::width), bool>::type cond_type; + } + + const int width = ValueType::width; + + // Find the row pivot for each element ... + for (int elem = 0; elem < width; ++elem) + { + int ipiv = k; + for (int i = k+1; i < n; ++i) + { + if (fabs(A_k[i][elem]) > fabs(A_k[ipiv][elem])) ipiv = i; + } + + // Test for singular value ... + if (A_k[ipiv][elem] == 0.0) + return(k+1); + + piv[elem] = ipiv; + } + + return 0; +}*/ + +// Pivot is a vector +/*template +inline void swap (const int &k, const PivotType &piv, ValueType *A, vector_type) +{ + // Make sure the simd's are equal width! + { + typedef typename enable_if< (ValueType::width == PivotType::width), bool>::type cond_type; + } + + const int width = ValueType::width; + + // Find the row pivot for each element ... + for (int elem = 0; elem < width; ++elem) + { + const int ipiv = piv[elem]; + if (ipiv != k) + std::swap(A[ipiv][elem], A[k][elem]); + } +} + +// Pivot is a scalar ... simple +template +inline void swap (const int &k, const PivotType &piv, ValueType *A, scalar_type) +{ + std::swap (A[piv], A[k]); +} + +template +inline void swap (const int &k, const PivotType &piv, ValueType *A) +{ + swap (k, piv, A, typename is_scalar_or_vector::type()); +} +// Pivot is a scalar ... simple +inline void _swap (const int k, const int piv, __global const double *A) +{ + const double tmp = A[piv]; + A[piv] = A[k]; + A[k] = tmp; +}*/ + +int ros_ludec (const int n, __global double *A, __global int *ipiv) +{ + int ierr = ROS_SUCCESS; + + /* k-th elimination step number */ + for (int k = 0; k < n; ++k) + { + __global double *A_k = A + __getIndex(k*n); // pointer to the column + + /* find pivot row number */ + //ipiv[k] = k; + int pivk = k; + for (int i = k+1; i < n; ++i) + { + //if (fabs(A_k[i]) > fabs(A_k[ipiv[k]])) ipiv[k] = i; + if (fabs(A_k[__getIndex(i)]) > fabs(A_k[__getIndex(pivk)])) pivk = i; + } + ipiv[__getIndex(k)] = pivk; + + // Test for singular value ... + //if (A_k[ipiv[k]] == 0.0) + if (A_k[__getIndex(pivk)] == 0.0) + { + //return (k+1); + ierr = (k+1); + break; + } + + //ierr = _find_pivot (n, k, A_k, ipiv[k]); + //if (ierr) break; + + /* swap a(k,1:N) and a(piv,1:N) if necessary */ + //if (any(ipiv[k] != k)) + //if (ipiv[k] != k) + if (pivk != k) + { + //swap_rows (n, k, ipiv[k], A, n); + __global double *A_i = A; // pointer to the first column + //for (int i = 0; i < n; ++i, A_i += n) + for (int i = 0; i < n; ++i, A_i += __getIndex(n)) + { + //double tmp = A_i[k]; + //A_i[k] = A_i[ipiv[k]]; + //A_i[ipiv[k]] = tmp; + const double tmp = A_i[__getIndex(k)]; + A_i[__getIndex(k)] = A_i[__getIndex(pivk)]; + A_i[__getIndex(pivk)] = tmp; + } + } + + /* Scale the elements below the diagonal in + * column k by 1.0/a(k,k). After the above swap + * a(k,k) holds the pivot element. This scaling + * stores the pivot row multipliers a(i,k)/a(k,k) + * in a(i,k), i=k+1, ..., M-1. + */ + const double mult = 1.0 / A_k[__getIndex(k)]; + for (int i = k+1; i < n; ++i) + A_k[__getIndex(i)] *= mult; + + /* row_i = row_i - [a(i,k)/a(k,k)] row_k, i=k+1, ..., m-1 */ + /* row k is the pivot row after swapping with row l. */ + /* The computation is done one column at a time, */ + /* column j=k+1, ..., n-1. */ + + for (int j = k+1; j < n; ++j) + { + __global double *A_j = A + __getIndex(j*n); + const double a_kj = A_j[__getIndex(k)]; + + /* a(i,j) = a(i,j) - [a(i,k)/a(k,k)]*a(k,j) */ + /* a_kj = a(k,j), col_k[i] = - a(i,k)/a(k,k) */ + if (a_kj != 0.0) { + //if (any(a_kj != 0.0)) { + for (int i = k+1; i < n; ++i) { + A_j[__getIndex(i)] -= a_kj * A_k[__getIndex(i)]; + } + } + } + } + + return ierr; + //if (ierr) + //{ + // fprintf(stderr,"Singular pivot j=%d\n", ierr-1); + // exit(-1); + //} +} +void ros_lusol (const int n, __global double *A, __global int *ipiv, __global double *b) +{ + /* Permute b, based on pivot information in p */ + // Difficult to do with SIMDvectors ... + for (int k = 0; k < n; ++k) + { + //if (any(ipiv[k] != k)) + const int pivk = ipiv[__getIndex(k)]; + //if (ipiv[k] != k) + if (pivk != k) + { + //double tmp = b[k]; + //b[k] = b[ipiv[k]]; + //b[ipiv[k]] = tmp; + double tmp = b[__getIndex(k)]; + b[__getIndex(k)] = b[__getIndex(pivk)]; + b[__getIndex(pivk)] = tmp; + } + } + + /* Solve Ly = b, store solution y in b */ + for (int k = 0; k < n-1; ++k) + { + //__global double *A_k = &A[(k*n)]; + __global double *A_k = A + __getIndex(k*n); + //const double bk = b[k]; + const double bk = b[__getIndex(k)]; + for (int i = k+1; i < n; ++i) + b[__getIndex(i)] -= A_k[__getIndex(i)]*bk; + //b[i] -= A_k[i]*bk; + //b[i] -= A_k[i]*b[k]; + } + /* Solve Ux = y, store solution x in b */ + for (int k = n-1; k > 0; --k) + { + //__global double *A_k = &A[(k*n)]; + __global double *A_k = A + __getIndex(k*n); + //b[k] /= A_k[k]; + b[__getIndex(k)] /= A_k[__getIndex(k)]; + //const double bk = b[k]; + const double bk = b[__getIndex(k)]; + for (int i = 0; i < k; ++i) + b[__getIndex(i)] -= A_k[__getIndex(i)]*bk; + //b[i] -= A_k[i]*bk; + //b[i] -= A_k[i]*b[k]; + } + //b[0] /= A[0]; + b[__getIndex(0)] /= A[__getIndex(0)]; +} +int ros_hin (__global const ros_t *ros, const double t, double *h0, __global double* y, __global double *rwk, ROS_Function_t func, __private void *user_data) +{ + //value_type tround = tdist * this->uround(); + //double tdist = t_stop - t; + //double tround = tdist * ros_uround(); + + // Set lower and upper bounds on h0, and take geometric mean as first trial value. + // Exit with this value if the bounds cross each other. + + //ros->h_min = fmax(tround * 100.0, ros->h_min); + //ros->h_max = fmin(tdist, ros->h_max); + + const int neq = ros->neq; + + __global double *ydot = rwk; + __global double *y1 = ydot + __getIndex(neq); + __global double *ydot1 = y1 + __getIndex(neq); + + int need_ydot = 1; + + // Adjust upper bound based on ydot ... +/* if (0) + { + need_ydot = false; + + // compute ydot at t=t0 + func (neq, y, ydot); + ++this->nfe; + + for (int k = 0; k < neq; k++) + { + value_type dely = 0.1 * fabs(y[k]) + this->atol; + value_type hub0 = hub; + if (hub * fabs(ydot[k]) > dely) hub = dely / fabs(ydot[k]); + //printf("k=%d, hub0 = %e, hub = %e\n", k, hub0, hub); + } + }*/ + + double hlb = ros->h_min; + double hub = ros->h_max; + + double hg = sqrt(hlb*hub); + + if (hub < hlb) + { + *h0 = hg; + return ROS_SUCCESS; + } + + // Start iteration to find solution to ... {WRMS norm of (h0^2 y'' / 2)} = 1 + + const int miters = 10; + int hnew_is_ok = 0; + double hnew = hg; + int iter = 0; + int ierr = ROS_SUCCESS; + + // compute ydot at t=t0 + if (need_ydot) + { + //func(neq, 0.0, y, ydot, user_data); + cklib_callback(neq, 0.0, y, ydot, user_data); + //ros->nfe++; + need_ydot = 0; + } + + while(1) + { + // Estimate y'' with finite-difference ... + //double t1 = hg; + + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < neq; k++) + y1[__getIndex(k)] = y[__getIndex(k)] + hg * ydot[__getIndex(k)]; + + // compute y' at t1 + //func (neq, 0.0, y1, ydot1, user_data); + cklib_callback (neq, 0.0, y1, ydot1, user_data); + //ros->nfe++; + + // Compute WRMS norm of y'' + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < neq; k++) + y1[__getIndex(k)] = (ydot1[__getIndex(k)] - ydot[__getIndex(k)]) / hg; + + double yddnrm = ros_wnorm (ros, y1, y); + + //std::cout << "iter " << iter << " hg " << hg << " y'' " << yddnrm << std::endl; + //std::cout << "ydot " << ydot[neq-1] << std::endl; + + // should we accept this? + if (hnew_is_ok || iter == miters) + { + hnew = hg; + //if (iter == miters) fprintf(stderr, "ERROR_HIN_MAX_ITERS\n"); + ierr = (hnew_is_ok) ? ROS_SUCCESS : ROS_HIN_MAX_ITERS; + break; + } + + // Get the new value of h ... + hnew = (yddnrm*hub*hub > 2.0) ? sqrt(2.0 / yddnrm) : sqrt(hg * hub); + + // test the stopping conditions. + double hrat = hnew / hg; + + // Accept this value ... the bias factor should bring it within range. + if ( (hrat > 0.5) && (hrat < 2.0) ) + //if ( all(hrat > 0.5) && all(hrat < 2.0) ) + hnew_is_ok = 1; + + // If y'' is still bad after a few iterations, just accept h and give up. + //if ( (iter > 1) && all(hrat > 2.0) ) { + if ( (iter > 1) && (hrat > 2.0) ) { + hnew = hg; + hnew_is_ok = 1; + } + + //printf("iter=%d, yddnrw=%e, hnew=%e, hlb=%e, hub=%e\n", iter, yddnrm, hnew, hlb, hub); + + hg = hnew; + iter ++; + } + + // bound and bias estimate + *h0 = hnew * 0.5; + *h0 = fmax(*h0, hlb); + *h0 = fmin(*h0, hub); + + //printf("h0=%e, hlb=%e, hub=%e\n", h0, hlb, hub); + + return ierr; +} + +int ros_lenrwk (__global const ros_t *ros) +{ + int lenrwk = 0; + lenrwk += ros->neq; // fy + lenrwk += ros->neq; // ynew & yerr + lenrwk += (ros->neq * ros->neq); // Jy + //lenrwk += ros->neq; // ewt + lenrwk += ros->neq * ros->numStages;// ktmp + + return lenrwk; +} +int ros_leniwk (__global const ros_t *ros) +{ + int leniwk = ros->neq; // ipiv + + return leniwk; +} +void ros_Ros3 (__global ros_t *ros) +{ + ros->solverTag = Ros3; + ros->numStages = 3; + ros->ELO = 3; + + ros->A[0] = 1.0; + ros->A[1] = 1.0; + ros->A[2] = 0.0; + + ros->C[0] =-1.0156171083877702091975600115545; + ros->C[1] = 4.0759956452537699824805835358067; + ros->C[2] = 9.2076794298330791242156818474003; + + ros->newFunc[0] = 1; + ros->newFunc[1] = 1; + ros->newFunc[2] = 0; + + ros->M[0] = 1.0; + ros->M[1] = 6.169794704382824559255361568973; + ros->M[2] =-0.42772256543218573326238373806514; + + ros->E[0] = 0.5; + ros->E[1] =-2.9079558716805469821718236208017; + ros->E[2] = 0.22354069897811569627360909276199; + + ros->alpha[0] = 0.0; + ros->alpha[1] = 0.43586652150845899941601945119356; + ros->alpha[2] = 0.43586652150845899941601945119356; + + ros->gamma[0] = 0.43586652150845899941601945119356; + ros->gamma[1] = 0.24291996454816804366592249683314; + ros->gamma[2] = 2.1851380027664058511513169485832; +} +void ros_Rodas3 (__global ros_t *ros) +{ + ros->solverTag = Rodas3; + ros->numStages = 4; + ros->ELO = 3; + + ros->A[0] = 0.0; + ros->A[1] = 2.0; + ros->A[2] = 0.0; + ros->A[3] = 2.0; + ros->A[4] = 0.0; + ros->A[5] = 1.0; + + ros->C[0] = 4.0; + ros->C[1] = 1.0; + ros->C[2] =-1.0; + ros->C[3] = 1.0; + ros->C[4] =-1.0; + ros->C[5] =-(8.0/3.0); + + ros->newFunc[0] = 1; + ros->newFunc[1] = 0; + ros->newFunc[2] = 1; + ros->newFunc[3] = 1; + + // M_i = Coefficients for new step solution + ros->M[0] = 2.0; + ros->M[1] = 0.0; + ros->M[2] = 1.0; + ros->M[3] = 1.0; + + ros->E[0] = 0.0; + ros->E[1] = 0.0; + ros->E[2] = 0.0; + ros->E[3] = 1.0; + + ros->alpha[0] = 0.0; + ros->alpha[1] = 0.0; + ros->alpha[2] = 1.0; + ros->alpha[3] = 1.0; + + ros->gamma[0] = 0.5; + ros->gamma[1] = 1.5; + ros->gamma[2] = 0.; + ros->gamma[3] = 0.; +} +void ros_Rodas4 (__global ros_t *ros) +{ + ros->solverTag = Rodas4; + ros->numStages = 6; + ros->ELO = 4; + + ros->A[ 0] = 1.544; + ros->A[ 1] = 0.9466785280815826; + ros->A[ 2] = 0.2557011698983284; + ros->A[ 3] = 3.314825187068521; + ros->A[ 4] = 2.896124015972201; + ros->A[ 5] = 0.9986419139977817; + ros->A[ 6] = 1.221224509226641; + ros->A[ 7] = 6.019134481288629; + ros->A[ 8] = 12.53708332932087; + ros->A[ 9] =-0.687886036105895; + ros->A[10] = ros->A[6]; + ros->A[11] = ros->A[7]; + ros->A[12] = ros->A[8]; + ros->A[13] = ros->A[9]; + ros->A[14] = 1.0; + + ros->C[ 0] =-5.6688; + ros->C[ 1] =-2.430093356833875; + ros->C[ 2] =-0.2063599157091915; + ros->C[ 3] =-0.1073529058151375; + ros->C[ 4] =-0.9594562251023355e+01; + ros->C[ 5] =-0.2047028614809616e+02; + ros->C[ 6] = 0.7496443313967647e+01; + ros->C[ 7] =-0.1024680431464352e+02; + ros->C[ 8] =-0.3399990352819905e+02; + ros->C[ 9] = 0.1170890893206160e+02; + ros->C[10] = 0.8083246795921522e+01; + ros->C[11] =-0.7981132988064893e+01; + ros->C[12] =-0.3152159432874371e+02; + ros->C[13] = 0.1631930543123136e+02; + ros->C[14] =-0.6058818238834054e+01; + + ros->newFunc[0] = 1; + ros->newFunc[1] = 1; + ros->newFunc[2] = 1; + ros->newFunc[3] = 1; + ros->newFunc[4] = 1; + ros->newFunc[5] = 1; + + // M_i = Coefficients for new step solution + ros->M[0] = ros->A[6]; + ros->M[1] = ros->A[7]; + ros->M[2] = ros->A[8]; + ros->M[3] = ros->A[9]; + ros->M[4] = 1.0; + ros->M[5] = 1.0; + + ros->E[0] = 0.0; + ros->E[1] = 0.0; + ros->E[2] = 0.0; + ros->E[3] = 0.0; + ros->E[4] = 0.0; + ros->E[5] = 1.0; + + ros->alpha[0] = 0.0; + ros->alpha[1] = 0.386; + ros->alpha[2] = 0.210; + ros->alpha[3] = 0.630; + ros->alpha[4] = 1.0; + ros->alpha[5] = 1.0; + + ros->gamma[0] = 0.25; + ros->gamma[1] =-0.1043; + ros->gamma[2] = 0.1035; + ros->gamma[3] =-0.3620000000000023E-01; + ros->gamma[4] = 0.0; + ros->gamma[5] = 0.0; +} + +// 4th/3rd-order L-stable Rosenbrock method with 4 stages. +// -- E. Hairer and G. Wanner, "Solving ordinary differential equations II: +// stiff and differential-algebraic problems," Springer series in +// computational mathematics, Springer-Verlag (1990). +void ros_Ros4 (__global ros_t *ros) +{ + ros->solverTag = Ros4; + ros->numStages = 4; + ros->ELO = 4; + + // A and C are strictly lower-triangular matrices in row-major order!!!! + // -- A(i,j) = [(i)*(i-1)/2 + j] ... A(1,0) = A[0], A(2,0) = A[1] + ros->A[0] = 2.0; + ros->A[1] = 1.867943637803922; + ros->A[2] = 0.2344449711399156; + ros->A[3] = ros->A[1]; + ros->A[4] = ros->A[2]; + ros->A[5] = 0.0; + + ros->C[0] =-7.137615036412310; + ros->C[1] = 2.580708087951457; + ros->C[2] = 0.6515950076447975; + ros->C[3] =-2.137148994382534; + ros->C[4] =-0.3214669691237626; + ros->C[5] =-0.6949742501781779; + + // Does the stage[i] need a new function eval or can it reuse the + // prior one from stage[i-1]? + ros->newFunc[0] = 1; + ros->newFunc[1] = 1; + ros->newFunc[2] = 1; + ros->newFunc[3] = 0; + + // M_i = Coefficients for new step solution + ros->M[0] = 2.255570073418735; + ros->M[1] = 0.2870493262186792; + ros->M[2] = 0.4353179431840180; + ros->M[3] = 1.093502252409163; + + // E_i = Coefficients for error estimator + ros->E[0] =-0.2815431932141155; + ros->E[1] =-0.07276199124938920; + ros->E[2] =-0.1082196201495311; + ros->E[3] =-1.093502252409163; + + // Y( T + h*alpha_i ) + ros->alpha[0] = 0.0; + ros->alpha[1] = 1.14564; + ros->alpha[2] = 0.65521686381559; + ros->alpha[3] = ros->alpha[2]; + + // gamma_i = \Sum_j gamma_{i,j} + ros->gamma[0] = 0.57282; + ros->gamma[1] =-1.769193891319233; + ros->gamma[2] = 0.7592633437920482; + ros->gamma[3] =-0.104902108710045; +} +int ros_create (__global ros_t *ros, const int neq, ros_solverTags solver_tag)//, const int itol, const double *rtol, const double *atol) +{ + ros->neq = neq; + + //ros->lenrwk = 8*neq; + //ros->rwk = (double *) malloc(sizeof(double)* ros->lenrwk); + + ros->max_iters = 0; + ros->min_iters = 1; + + //ros->h = 0.; + ros->h_max = 0.; + ros->h_min = 0.; + + ros->adaption_limit = 5; + +// ros->itol = itol; + //ros->v_rtol = NULL; + //ros->v_atol = NULL; +// assert (itol == 1); + +// ros->s_rtol = *rtol; +// ros->s_atol = *atol; + ros->itol = 1; + ros->s_rtol = 1.0e-11; + ros->s_atol = 1.0e-9; + + //ros->iter = 0; + //ros->nst = 0; + //ros->nfe = 0; + + //ros_Rodas4(ros); // Default solver settings ... + if (solver_tag == Ros3) + ros_Ros3(ros); + else if (solver_tag == Rodas3) + ros_Rodas3(ros); + else if (solver_tag == Ros4) + ros_Ros4(ros); + else if (solver_tag == Rodas4) + ros_Rodas4(ros); + else + { + //fprintf(stderr,"Invalid solver_tag = %d\n", solver_tag); + ros_Rodas4(ros); + return ROS_ERROR; + } + + return ROS_SUCCESS; +} +int ros_destroy (__global ros_t *ros) +{ + //free (ros->rwk); + //if (ros->v_rtol) free(ros->v_rtol); + //if (ros->v_atol) free(ros->v_atol); + + return ROS_SUCCESS; +} + +int ros_init (__global ros_t *ros, double t0, const double t_stop) +{ + ros->t_stop = t_stop; + + ros->h_min = 0.0; + ros->h_max = 0.0; + + const double t_dist = ros->t_stop - t0; + ros->t_round = t_dist * ros_uround(); + + if (t_dist < (ros->t_round * 2.0)) + { + //fprintf(stderr, "error: tdist < 2.0 * tround %e\n", tdist); + return ROS_TDIST_TOO_SMALL; + } + + if (ros->h_min < ros->t_round) ros->h_min = ros->t_round * 100.0; + if (ros->h_max < ros->t_round) ros->h_max = t_dist / (double)ros->min_iters; + + return ROS_SUCCESS; + + // Estimate the initial step size ... + //if (ros->h < ros->h_min) + // ierr = ros_hin (ros, t, t_stop, &ros->h, y, func, user_data); + + //printf("hin = %e %e\n", t_stop, ros->h); + + //return ierr; +} +void ros_fdjac (__global const ros_t *ros, const double tcur, const double hcur, __global double *y, __global double *fy, __global double *Jy, ROS_Function_t func, __private void *user_data) +{ + const int neq = ros->neq; + + // Norm of fy(t) ... + double fnorm = ros_wnorm( ros, fy, y ); + + // Safety factors ... + const double sround = sqrt( ros_uround() ); + double r0 = (1000. * ros_uround() * neq) * (hcur * fnorm); + if (r0 == 0.) r0 = 1.; + + // Build each column vector ... + for (int j = 0; j < neq; ++j) + { + const double ysav = y[__getIndex(j)]; + const double ewtj = ros_getewt(ros, j, y); + const double dely = fmax( sround * fabs(ysav), r0 / ewtj ); + y[__getIndex(j)] += dely; + + __global double *jcol = &Jy[__getIndex(j*neq)]; + + //func (neq, tcur, y, jcol, user_data); + cklib_callback (neq, tcur, y, jcol, user_data); + + const double delyi = 1. / dely; + for (int i = 0; i < neq; ++i) + jcol[__getIndex(i)] = (jcol[__getIndex(i)] - fy[__getIndex(i)]) * delyi; + + y[__getIndex(j)] = ysav; + } +} + +int ros_solve (__global const ros_t *ros, double *tcur, double *hcur, __private ros_counters_t *counters, __global double y[], __global int iwk[], __global double rwk[], ROS_Function_t func, ROS_Jacobian_t jac, __private void *user_data) +{ + int ierr = ROS_SUCCESS; + + #define nst (counters->nst) + #define nfe (counters->nfe) + #define nje (counters->nje) + #define nlu (counters->nlu) + #define iter (counters->niters) + #define h (*hcur) + #define t (*tcur) + #define neq (ros->neq) + #define A(_i,_j) (ros->A[ (((_i)-1)*(_i))/2 + (_j) ] ) + #define C(_i,_j) (ros->C[ (((_i)-1)*(_i))/2 + (_j) ] ) + + //printf("h = %e %e %e %f\n", h, ros->h_min, ros->h_max, y[__getIndex(neq-1)]); + // Estimate the initial step size ... + if (h < ros->h_min) + { + ierr = ros_hin (ros, t, hcur, y, rwk, func, user_data); + if (ierr != ROS_SUCCESS) + return ierr; + } + //printf("hin = %e %e %e %f\n", h, ros->h_min, ros->h_max, y[__getIndex(neq-1)]); + + // Zero the counters ... + nst = 0; + nfe = 0; + nlu = 0; + nje = 0; + iter = 0; + + // Set the work arrays ... + __global double *fy = rwk; + __global double *ynew = fy + __getIndex(neq); + __global double *Jy = ynew + __getIndex(neq); + __global double *ktmp = Jy + __getIndex(neq*neq); + __global double *yerr = ynew; + //__global double *ewt = &Jy[neq*neq]; + + while (fabs(t - ros->t_stop) > ros->t_round) + { + // Set the error weight array. + //ros_setewt (ros, y, ewt); + + // Compute the RHS and Jacobian matrix. + //func (neq, t, y, fy, user_data); + cklib_callback (neq, t, y, fy, user_data); + nfe++; + + //if (jac == NULL) + { + ros_fdjac (ros, t, h, y, fy, Jy, func, user_data); + nfe += neq; + } + //else + //{ + // jac (neq, t, y, Jy, user_data); + //} + + nje++; + + // Construct iteration matrix J' := 1/(gamma*h) - J + { + const double one_hgamma = 1.0 / (h * ros->gamma[0]); + + for (int j = 0; j < neq; ++j) + { + __global double *jcol = &Jy[__getIndex(j*neq)]; + for (int i = 0; i < neq; ++i) + jcol[__getIndex(i)] = -jcol[__getIndex(i)]; + + jcol[__getIndex(j)] += one_hgamma; + } + } + + // Factorization J' + ros_ludec(neq, Jy, iwk); + nlu++; + + for (int s = 0; s < ros->numStages; s++) + { + // Compute the function at this stage ... + if (s == 0) + { + //func (neq, y, fy.getPointer()); + } + else if (ros->newFunc[s]) + { + ros_dcopy (neq, y, ynew); + + for (int j = 0; j < s; ++j) + { + const double Asj = A(s,j); + //printf("Asj = %f %d %d\n", Asj, s, j); + __global double *k_j = &ktmp[__getIndex(j*neq)]; + + ros_daxpy (neq, Asj, k_j, ynew); + } + + //func (neq, t, ynew, fy, user_data); + cklib_callback (neq, t, ynew, fy, user_data); + nfe++; + + //printf("newF=%d\n", s); + //for (int k = 0; k < neq; ++k) + // printf("ynew[%d] = %e %e\n", k, ynew[k], fy[k]); + } + + //printf("stage=%d\n", s); + //for (int k = 0; k < neq; ++k) + // printf("fy[%d] = %e\n", k, fy[k]); + + // Build the sub-space vector K + __global double *k_s = &ktmp[__getIndex(s*neq)]; + ros_dcopy (neq, fy, k_s); + + for (int j = 0; j < s; j++) + { + const double hCsj = C(s,j) / h; + //printf("C/h = %f %d %d\n", hCsj, s, j); + + __global double *k_j = &ktmp[__getIndex(j*neq)]; + ros_daxpy (neq, hCsj, k_j, k_s); + } + + //printf("k before=%d\n", s); + //for (int k = 0; k < neq; ++k) + // printf("k[%d] = %e\n", k, ks[k]); + + // Solve the current stage .. + ros_lusol (neq, Jy, iwk, k_s); + + //printf("k after=%d\n", s); + //for (int k = 0; k < neq; ++k) + // printf("k[%d] = %e\n", k, ks[k]); + + } + + // Compute the error estimation of the trial solution + ros_dzero (neq, yerr); + + for (int j = 0; j < ros->numStages; ++j) + { + __global double *k_j = &ktmp[__getIndex(j*neq)]; + ros_daxpy (neq, ros->E[j], k_j, yerr); + } + + double herr = fmax(1.0e-20, ros_wnorm (ros, yerr, y)); + + // Is there error acceptable? + int accept = (herr <= 1.0) || (h <= ros->h_min); + if (accept) + { + // Actually compute the new solution ... delayed from above. + ros_dcopy (neq, y, ynew); + for (int j = 0; j < ros->numStages; ++j) + { + __global double *k_j = &ktmp[__getIndex(j*neq)]; + ros_daxpy (neq, ros->M[j], k_j, ynew); + } + + // update solution ... + t += h; + nst++; + + for (int k = 0; k < neq; k++) + y[__getIndex(k)] = ynew[__getIndex(k)]; + } + + double fact = 0.9 * pow( 1.0 / herr, (1.0/ros->ELO)); + + // Restrict the rate of change in dt + fact = fmax(fact, 1.0 / ros->adaption_limit); + fact = fmin(fact, ros->adaption_limit); + + //if (iter % 1 == 0) + // printf("iter = %d: passed=%d ... t = %e, fact = %f %f %e\n", iter, (accept ? (h <= ros->h_min ? -1 : 1) : 0), t, fact, y[__getIndex(neq-1)], h); + + // Apply grow/shrink factor for next step. + h = h * fact; + + // Limit based on the upper/lower bounds + h = fmin(h, ros->h_max); + h = fmax(h, ros->h_min); + + // Stretch the final step if we're really close and we didn't just fail ... + if (herr <= 1.0 && fabs((t + h) - ros->t_stop) < ros->h_min) + h = ros->t_stop - t; + + // Don't overshoot the final time ... + if (t + h > ros->t_stop) + h = ros->t_stop - t; + + ++iter; + if (ros->max_iters && iter > ros->max_iters) { + ierr = ROS_TOO_MUCH_WORK; + //printf("(iter > max_iters)\n"); + break; + } + } + + return ierr; + + #undef nst + #undef nfe + #undef nje + #undef nlu + #undef iter + #undef h + #undef t + #undef neq + #undef A + #undef C +} diff --git a/opencl/ros.h b/opencl/ros.h new file mode 100644 index 0000000..ab5f0df --- /dev/null +++ b/opencl/ros.h @@ -0,0 +1,82 @@ +#ifndef __ros_h +#define __ros_h + +#include +#include + +#ifdef __cplusplus +extern "C" +{ +#endif + +typedef enum { Ros3, Ros4, Rodas3, Rodas4 } ros_solverTags; +enum { ros_maxStages = 6 }; + +typedef struct +{ + int neq; + + int itol; + double s_rtol, s_atol; + //double v_rtol[__ros_max_neq], v_atol[__ros_max_neq]; + + int max_iters, min_iters; + + double adaption_limit; + + double h_min, h_max; + double t_round; + double t_stop; + + ros_solverTags solverTag; + int numStages; + int ELO; + double A[ros_maxStages*(ros_maxStages-1)/2]; + double C[ros_maxStages*(ros_maxStages-1)/2]; + int newFunc[ros_maxStages]; + double E[ros_maxStages]; + double M[ros_maxStages]; + double alpha[ros_maxStages]; + double gamma[ros_maxStages]; +} +ros_t; + +typedef struct +{ + int niters; + int nst; + int nfe; + int nje; + int nlu; +} +ros_counters_t; + +//#if defined(__OPENCL_VERSION__) +typedef void* ROS_Function_t; +typedef void* ROS_Jacobian_t; +//#else +//typedef int (*ROS_Function_t)(int neq, double tcur, double *y, double *fy, void *user_data); +//typedef int (*ROS_Jacobian_t)(int neq, double tcur, double *y, double *Jy, void *user_data); +//#endif + +int ros_create (__global ros_t *ros, const int neq, ros_solverTags solver_tag); +int ros_lenrwk (__global const ros_t *ros); +int ros_leniwk (__global const ros_t *ros); +int ros_destroy (__global ros_t *ros); +int ros_init (__global ros_t *ros, const double t0, const double t_stop); + +//int ros_callback (int neq, double tcur, __global double *y, __global double *ydot, __private void *user_data); + +int ros_solve (__global const ros_t *ros, double *tcur, double *hcur, __private ros_counters_t *counters, __global double y[], __global int iwk[], __global double rwk[], ROS_Function_t func, ROS_Jacobian_t jac, __private void *user_data); + +#define ROS_SUCCESS (0) +#define ROS_ERROR (-1) +#define ROS_TOO_MUCH_WORK (-11) +#define ROS_TDIST_TOO_SMALL (-12) +#define ROS_HIN_MAX_ITERS (-13) + +#ifdef __cplusplus +} +#endif + +#endif diff --git a/opencl/slurm.ode b/opencl/slurm.ode new file mode 100644 index 0000000..3af52da --- /dev/null +++ b/opencl/slurm.ode @@ -0,0 +1,51 @@ +#!/bin/bash +#SBATCH -J 200-ode # job name +#SBATCH -n 1 # total number of mpi tasks requested +##SBATCH -p normal # queue (partition) -- normal, development, etc. +#SBATCH -p gpudev # queue (partition) -- normal, development, etc. +#SBATCH -t 4:00:00 # run time (hh:mm:ss) + +module load cuda + +#for numBlocks in 1 2 4 8 16 32 64; do +#for blockSize in 1 2 4 8 16; do +# NUMBLOCKS=$numBlocks BLOCKSIZE=$blockSize NP=1000000 ./test_ck.exe_cl -ck h2co.bin -np 0 -cl_iters 20 > bench/h2co_${blockSize}_${numBlocks}_1.cpu +#done +#done + +#for numBlocks in 1 2 4 8 16 32 64; do +#for blockSize in 2 4 8 16; do +# NUMBLOCKS=$numBlocks VECTOR=$blockSize NP=1000000 ./test_ck.exe_cl -ck h2co.bin -np 0 -cl_iters 20 > bench/h2co_1_${numBlocks}_${blockSize}.cpu +#done +#done + +#for numThreads in 1 2 4 8 16 32 64; do +# OMP_NUM_THREADS=${numThreads} NP=1000000 ./test_ck.exe_omp -ck h2co.bin -np 0 -cl_iters 100 > bench/h2co_${numThreads}.host.new +#done + +nps="10 30 100 200" +nps="200" +for np in ${nps}; do + #touch mic_native_${np}_ros.out + #for iter in `seq 1 10`; do + # ssh mic0 "cd OpenCL/ck; LD_LIBRARY_PATH=/opt/apps/intel/15/composer_xe_2015.2.164/compiler/lib/mic OMP_NUM_THREADS=240 NP=0 ./test_ck.exe_omp_mic -read -np `expr 1601 \* ${np}` -tstop 1e-6 -ros -ck grimech.bin -cl_iters 10" >> mic_native_${np}_ros.out + #done + + #touch host_native_${np}_rk.out + #for iter in `seq 1 10`; do + # OMP_NUM_THREADS=16 NP=0 ./test_ck.exe_cl -read -np `expr 1601 \* ${np}` -tstop 1e-6 -rk -ck grimech.bin -cl_iters 0 >> host_native_${np}_rk.out + #done + + #for simd in 16; do + # NP=0 VECTOR=${simd} ./test_ck.exe_cl -read -np `expr 1601 \* ${np}` -tstop 1e-6 -rk -ck grimech.bin -cl_iters 10 -nohost > host_cl_${simd}_${np}_rk.out + # NP=0 VECTOR=${simd} ./test_ck.exe_cl -read -np `expr 1601 \* ${np}` -tstop 1e-6 -ros -ck grimech.bin -cl_iters 10 -nohost > host_cl_${simd}_${np}_ros.out + #done + + #for simd in 8 16; do + # DEVICE=ACC NP=0 VECTOR=${simd} ./test_ck.exe_cl -read -np `expr 1601 \* ${np}` -tstop 1e-6 -rk -ck grimech.bin -cl_iters 10 -nohost > mic_cl_${simd}_${np}_rk.out + #done + + DEVICE=ACC BLOCKSIZE=1024 NP=0 NUMBLOCKS=`expr 13 \* 1` ./test_ck.exe_cl -read -ck grimech.bin -rk -tstop 1e-6 -np `expr 1601 \* ${np}` -nohost -cl_iters 5 > gpu_cl_1024_1_${np}_rk.out + + DEVICE=ACC BLOCKSIZE=1024 NP=0 NUMBLOCKS=`expr 13 \* 1` ./test_ck.exe_cl -read -ck grimech.bin -ros -tstop 1e-6 -np `expr 1601 \* ${np}` -nohost -cl_iters 5 > gpu_cl_1024_1_${np}_ros.out +done diff --git a/opencl/test_ck.cxx b/opencl/test_ck.cxx new file mode 100644 index 0000000..4c3abd3 --- /dev/null +++ b/opencl/test_ck.cxx @@ -0,0 +1,1391 @@ +#include +#include + +#include +#include +#include +#include + +#include + +#ifdef DEBUG + #ifdef NDEBUG + #undef NDEBUG + #endif +#else + #define NDEBUG +#endif +#include + +#include + +//#include +#include +#include +#include + +#if defined(__ENABLE_OPENCL) && (__ENABLE_OPENCL != 0) + extern "C" { + //void cl_driver (double p, double T, double *u, ckdata_t*, double *udot, int numProblems, rk_t *rk); + void cl_ck_driver (double p, double T, double *u, ckdata_t*, double *udot, int numProblems); + void cl_ck_driver_array (double *p, double *T, double *u, ckdata_t*, double *udot, int numProblems); + void cl_rk_driver (double p, double *u_in, double *u_out, ckdata_t*, rk_t *rk, int numProblems); + void cl_ros_driver (double p, double *u_in, double *u_out, ckdata_t*, ros_t *ros, int numProblems); + } +#endif + +#if defined(__ENABLE_TCHEM) && (__ENABLE_TCHEM != 0) +namespace TChem +{ + +extern "C" +{ +#include +#include +} + +static bool isInit_ = false; +static int nsp_ = 0; +static std::vector ytmp_, fytmp_, Jytmp_; +static bool enableRHS_ = false; +static bool enableJacobian_ = false; + +void init(int nsp) +{ + if (isInit_ == false) + { + isInit_ = true; + + { + char *env = getenv("ENABLE_TCHEM"); + if (env) + { + if (isdigit(*env)) + enableRHS_ = bool(atoi(env)); + else + enableRHS_ = true; + } + } + { + char *env = getenv("ENABLE_TCHEM_JACOBIAN"); + if (env) + { + if (isdigit(*env)) + enableJacobian_ = bool(atoi(env)); + else + enableJacobian_ = true; + } + } + + if (enableJacobian_ and not(enableRHS_)) + { + fprintf(stderr,"TChem RHS was enabled since Jacobian was enabled.\n"); + enableRHS_ = true; + } + + if (not(enableRHS_)) + { + fprintf(stderr,"TChem disabled at run-time\n"); + return; + } + + std::string cheminp = "chem.inp"; + std::string thermdat = "therm.dat"; + TC_initChem (const_cast(cheminp.c_str()), const_cast(thermdat.c_str()), 0, 0.2); + + nsp_ = nsp; + + int neq = nsp_+1; + + ytmp_.resize(neq); + fytmp_.resize(neq); + + if (enableJacobian_) + Jytmp_.resize(neq*neq); + + printf("TChem initialized with %d species, AnalyticalJacobian = %d\n", nsp_, enableJacobian_); + + /* Internal TChem variables */ + TC_abstol = 1.0e-9; + TC_reltol = 1.0e-11; + + printf("TChem tolerance = %e %e\n", TC_abstol, TC_reltol); + } +} +void rhs (const int neq, const double t, double *y, double *fy) +{ + //init(nsp); + assert (isInit_ and enableRHS_); + + //TC_setThermoPres (p); + const int nsp = neq-1; + + ytmp_[0] = y[nsp]; + for (int i = 0; i < nsp; ++i) + { + //ytmp_[i+1] = fmax(y[i], 1.e-64); + ytmp_[i+1] = y[i]; + } + + TC_getSrc (&ytmp_[0], neq, &fytmp_[0] ); + + fy[nsp] = fytmp_[0]; + for (int i = 0; i < nsp; ++i) + fy[i] = fytmp_[i+1]; + + //return true; +} +int rhs (const int neq, const double t, double *y, double *fy, void *vdata) +{ + rhs (neq, t, y, fy); + return 0; +} +//bool jac (const int nsp, const double p, const double T, double *y, double *Jac) +void jac (const int neq, const double t, double *y, double *Jy) +{ + //init(nsp); + assert (isInit_ and enableJacobian_); + + //const int neq = nsp+1; + const int nsp = neq-1; + + //TC_setThermoPres (p); + + //ytmp_[0] = T; + ytmp_[0] = y[nsp]; + for (int i = 0; i < nsp; ++i) + { + ytmp_[i+1] = y[i]; + //ytmp_[i+1] = fmax(y[i], 1.e-64); + } + + //TC_getJacTYNanl (&ytmp_[0], nsp, &Jytmp_[0] ); + TC_getJacTYN (&ytmp_[0], nsp, &Jytmp_[0], 0 /* Analytical? */ ); + + // Rotate entries to match the Y_k,T ordering. + + #define Jy_out(_i,_j) ( Jy[(_i) + (_j)*neq] ) + #define Jy_in(_i,_j) ( Jytmp_[ (_i) + (_j)*neq] ) + + for (int i = 0; i < nsp; ++i) + { + for (int j = 0; j < nsp; ++j) + Jy_out(i,j) = Jy_in(i+1,j+1); + + Jy_out(i,nsp) = Jy_in(i+1,0); + } + + for (int j = 0; j < nsp; ++j) + Jy_out(nsp,j) = Jy_in(0,j+1); + + Jy_out(nsp,nsp) = Jy_in(0,0); + + #undef Jy_out + #undef Jy_in + + //return true; +} +int jac (const int neq, const double t, double *y, double *Jy, void *vdata) +{ + jac(neq, t, y, Jy); + return 0; +} + +} +#endif + +//#define USE_SUNDIALS +#ifdef USE_SUNDIALS + + #include /* prototypes for CVODE fcts., consts. */ + #include /* serial N_Vector types, fcts., macros */ + #include /* prototype for CVDense */ + #include /* definitions DlsMat DENSE_ELEM */ + #include /* definition of type realtype */ + #ifdef USE_SUNDIALS_LAPACK + #include /* prototype for CVLapackDense */ + #endif + + #define SUNDIALS_VERSION_MAJOR (2) + #define SUNDIALS_VERSION_MINOR (5) + #if defined(SUNDIALS_VERSION_MAJOR) && defined(SUNDIALS_VERSION_MINOR) + #if (SUNDIALS_VERSION_MAJOR >= 2 && SUNDIALS_VERSION_MINOR > 4) + #warning 'using long int for SUNDIALS integers' + #define SUNDIALS_INTTYPE long int + #endif + #endif + #if defined(SUNDIALS_INTTYPE) + typedef SUNDIALS_INTTYPE SUNDIALS_inttype; + #else + typedef int SUNDIALS_inttype; + #endif + #undef SUNDIALS_INTTYPE + +#endif + +#ifdef _OPENMP +#include +#endif + +#include + +#ifdef USE_SUNDIALS +#include +#endif + +void ckfunc (int neq, double time, double y[], double ydot[], void *v_user_data); + +struct user_data_t +{ + const CK::CKData& ck; + + std::vector rwk; + std::vector iwk; + + double pres; + double temp; + double rho; + + int iterate_for_temp; + double h0; + int constant_pres; + + double f_time; + double jac_time; + + double temp_time; + + user_data_t(const CK::CKData& _ck) : + ck(_ck), + pres(-1), temp(-1), rho(-1), + iterate_for_temp(0), + constant_pres(1), + h0(0), + f_time(0), jac_time(0), temp_time(0) + {} + + void operator() (int neq, double time, double y[], double ydot[]) + { + //printf("user_data_t operator()\n"); + ckfunc(neq, time, y, ydot, this); + } + void operator() (int neq, double y[], double ydot[]) + { + this->operator()(neq, 0.0, y, ydot); + } +}; + +void ckfunc (int neq, double time, double y[], double ydot[], void *v_user_data) +{ + double time_start = WallClock(); + + user_data_t *user_data = (user_data_t *) v_user_data; + const CK::CKData &ck = user_data->ck; + + //printf("neq=%d, ck.n_species=%d\n", neq, ck.n_species); + + const int kk = (user_data->iterate_for_temp) ? neq : neq-1; + //printf("kk=%d neq=%d, ck.n_species=%d\n", kk, neq, ck.n_species); + assert(ck.n_species == kk); + + //if (user_data->rwk.size() < kk) user_data->rwk.resize(kk); + int lenrwk = kk + kk + 4*ck.n_reactions; + if (user_data->rwk.size() < lenrwk) user_data->rwk.resize(lenrwk); + + double *h = &(user_data->rwk[0]); + + //std::fill (ydot, ydot + kk, 0.0); + for (int k = 0; k < neq; ++k) + ydot[k] = 0.0; + + double pres, rho, temp; + + if (user_data->iterate_for_temp) + { + // compute temp from constant H or U + if (user_data->constant_pres) + CK::ckthy (user_data->h0, user_data->temp, y, ck); + else + CK::cktuy (user_data->h0, user_data->temp, y, ck); + + temp = user_data->temp; + } + else + { + temp = y[neq-1]; + } + + if (user_data->constant_pres) + { + /* Compute local density given pressure+temp+yk */ + pres = user_data->pres; // in CGS units dyne/cm^2 + rho = CK::ckrhoy(pres, temp, y, ck); + } + else + { + /* Compute local pressure given density+temp+yk */ + rho = user_data->rho; + pres = CK::ckpy(rho, temp, y, ck); + } + //printf("temp, rho, pres=%f, %e, %e\n", temp, rho, pres); + + /* Compute molar reaction rate. (mol / (s*cm^3) */ + //CK::ckwyp(pres, temp, y, ydot, ck, lenrwk-kk, h + kk); + CK::ckwyp(pres, temp, y, ydot, ck, h + kk); + + /* Extract the molecular weights of the species ... this could just be a pointer. */ + double *mwt = CK::ckwt(ck); + + /* Convert from molar to mass units. */ + double rhoinv = 1.0 / rho; + for (int k = 0; k < kk; k++) + ydot[k] *= (mwt[k] * rhoinv); + + if (not(user_data->iterate_for_temp)) + { + /* Compute mixture Cp or Cv (ergs / gm*K) */ + // ... and... + /* Compute temperature-dependent species energy (ergs / gm) */ + double cp_mix; + if (user_data->constant_pres) + { + cp_mix = CK::ckcpbs(temp, y, ck); + CK::ckhms(temp, h, ck); + } + else + { + cp_mix = CK::ckcvbs(temp, y, ck); + CK::ckums(temp, h, ck); + } + + double sum_ydot(0), delT(0); + + for (int k = 0; k < kk; k++) + { + //ydot[neq-1] += (h[k] * ydot[k]); + delT += (h[k] * ydot[k]); + sum_ydot += ydot[k]; + } + + //ydot[neq-1] = -ydot[neq-1] / cp_mix; + ydot[neq-1] = -delT / cp_mix; + + //printf("sum_ydot=%le, Tdot=%le\n", sum_ydot, ydot[neq-1]); + } + + user_data->f_time += (WallClock() - time_start); + + return; +} + +static user_data_t *static_user_data = NULL; +void static_ckfunc (int& neq, double& time, double y[], double ydot[]) +{ + assert(static_user_data != NULL); + ckfunc (neq, time, y, ydot, static_user_data); +} + +struct cklib_functor +{ + const ckdata_t *ck_; + + double pres_; + + int lenrwk_; + double *rwk_; + + cklib_functor(const ckdata_t *ckptr) : + ck_(ckptr), + pres_(-1), + lenrwk_(0), rwk_(NULL) + { + lenrwk_ = ck_lenrwk(ck_); + rwk_ = (double *) malloc(sizeof(double)*lenrwk_); + } + + ~cklib_functor() + { + if (rwk_) + free(rwk_); + } + + void operator() (const int &neq, double y[], double ydot[]) + { + this->operator()(neq, 0.0, y, ydot); + } + void operator() (const int &neq, const double &time, double y[], double ydot[]) + { + double time_start = WallClock(); + + const int kk = neq-1; + assert(ck_->n_species == kk); + +#if 1 + ckrhs (this->pres_, y[neq-1], y, ydot, this->ck_, rwk_); +#else + for (int k = 0; k < neq; ++k) + ydot[k] = 0.0; + + const double& T = y[neq-1]; + const double& p( this->pres_ ); // in CGS units dyne/cm^2 + + /* Compute local density given p/T/y_k */ + const double rho = ckrhoy(p, T, y, this->ck_); + + /* Compute molar reaction rate. (mol / (s*cm^3) */ + ckwyp (p, T, y, ydot, this->ck_);//, this->rwk_); + + /* Extract the molecular weights of the species ... this could just be a pointer. */ + double *mwt = ckwt(this->ck_); + + /* Compute mixture Cp or Cv (ergs / gm*K) */ + /* ... and... */ + /* Compute temperature-dependent species energy (ergs / gm) */ + double cp_mix; + //VectorType *h = &(user_data->rwk[0]); + //VectorType *h = new VectorType [kk]; + //double *h = this->rwk_; + double *h = ckrwk(this->ck_);//this->rwk_; + + //if (user_data->constant_pres) + { + cp_mix = ckcpbs(T, y, ck_); + ckhms(T, h, ck_); + } + //else + //{ + // cp_mix = CK::ckcvbs(T, y, ck); + // CK::ckums(T, h, ck); + //} + + for (int k = 0; k < kk; k++) + { + /* Convert from molar to mass units. */ + ydot[k] *= mwt[k]; + ydot[k] /= rho; + + //std::cout << k << " :" << ydot[k] << std::endl; + //std::cout << k << " :" << h[k] << std::endl; + + /* Sum up the net enthalpy change. */ + h[k] *= ydot[k]; + ydot[neq-1] -= h[k]; + } + + ydot[neq-1] /= cp_mix; + + //std::cout << ydot[neq-1] << std::endl; + + //printf("sum_ydot=%le, Tdot=%le\n", sum_ydot, ydot[neq-1]); + + //this->f_time += (WallClock() - time_start); + + //delete [] h; +#endif + return; + } +}; +int cklib_functor_callback (const int neq, const double time, double y[], double ydot[], void *vptr) +{ + cklib_functor *ck_ = (cklib_functor *) vptr; + + (*ck_)(neq, time, y, ydot); + + return 0; +} +int cklib_callback (const int neq, const double time, double y[], double ydot[], void *vptr) +{ + return cklib_functor_callback (neq, time, y, ydot, vptr); +} + +//template +template +int cv_driver (int neq, ValueType u_in[], const _T& t_stop, Solver &solver, Func &func, const bool write_data) +{ + double time_start = WallClock(); + + ValueType *u = u_in; + + /* Loop over all the problems ... */ + + //const int nsteps = 512 * 13 * 2; //100; + const int nsteps = (write_data == true) ? 1000 : 1; + _T t0 = 0.0; + _T dt = t_stop / double(nsteps); + + ValueType t(t0); + + int ierr = solver.init (t, t_stop, u, func); + if (ierr) + { + std::cerr << "Error in CV::Integrator::init()" << std::endl; + return 1; + } + //return 1; + + FILE *data_out = NULL; + if (write_data) + { +#ifdef _OPENMP + fprintf(stderr,"Can not do data save in parallel\n"); + exit(-1); +#endif + data_out = fopen("cv.out","w"); + if (data_out == NULL) + { + fprintf(stderr,"Error opening cv.out\n"); + exit(-1); + } + fwrite(&nsteps, sizeof(int), 1, data_out); + fwrite(&dt, sizeof(double), 1, data_out); + } + + int nst = 0; + + for (int i = 0; i < nsteps; ++i) + { + if (write_data && data_out) + fwrite(u, sizeof(double), neq, data_out); + + _T t_next = fmin(t + dt, t_stop); + if (i == nsteps-1) t_next = t_stop; + double _t0 = WallClock(); + + solver.solve(t, t_next, u, func); + + if (nsteps > 1) + { + double _t1 = WallClock(); + //std::cout << "step: " << i << std::endl; + //std::cout << " t: " << t << std::endl; + //std::cout << " T: " << u[neq-1] << std::endl; + //std::cout << " nst: " << solver.nst << std::endl; + //std::cout << "time: " << 1000*(_t1-_t0) << std::endl; + printf("%5d %g, %g, %d, %d, %g\n", i, t, u[neq-1], solver.nst, nst, 1000*(_t1-_t0)); + } + + nst += solver.nst; + + if (write_data && data_out) + fwrite(u, sizeof(double), neq, data_out); + } + + double time_stop = WallClock(); + + //printf("solver time = %f (ms) %d\n", 1000*(WallClock() - time_start), solver.nst); + //printf("func time = %f (ms)\n", user_data.f_time*1000); + int thread_id = 0, num_threads = 1; +#ifdef _OPENMP + thread_id = omp_get_thread_num(); + num_threads = omp_get_num_threads(); +// std::cout << thread_id << "/" << num_threads << ": " 1000*(time_stop - time_start) << std::endl; +#endif + //std::cout << thread_id << "/" << num_threads << " nst: " << solver.nst << ": " << 1000*(time_stop - time_start) << std::endl; + + if (write_data && data_out) + fclose(data_out); + + return solver.nst; +} + +int main (int argc, char* argv[]) +{ + CK::CKData ck; + + FILE *ckfile = NULL; + + std::string ckname("ck.bin"); + + typedef enum { None, RK, ROS, CV } solverTag_t; + + int num_problems = 1; + //int use_rk = 0; + //int use_ros = 1; + //int use_cv = 0; + solverTag_t solver_tag = None; + double delta= 1; + double t_stop = 0.001; + int cl_iters = 1; + int write_data = 0; + int read_data = 0; + char *read_file = NULL; + int omp_chunk_size = 1; + bool nohost = false; + + { + for (int index = 1; index < argc; ++index) + { + printf("argv[%d] = %s\n", index, argv[index]); + + //int index = 1; + + //while (index < argc) + //{ + if (strcmp(argv[index], "-ck") == 0) + { + index++; + assert (index < argc); + //ckname = std::string(argv[index++]); + ckname = std::string(argv[index]); + } + else if (strcmp(argv[index], "-np") == 0) + { + index++; + assert (index < argc); + if (isdigit(*argv[index])) + num_problems = atoi(argv[index]); + //index++; + } + else if (strcmp(argv[index], "-omp_chunk_size") == 0) + { + index++; + assert (index < argc); + if (isdigit(*argv[index])) + omp_chunk_size = atoi(argv[index]); + } + else if (strcmp(argv[index], "-cl_iters") == 0) + { + index++; + assert (index < argc); + if (isdigit(*argv[index])) + cl_iters = atoi(argv[index]); + //index++; + } + else if (strcmp(argv[index], "-tstop") == 0) + { + index++; + assert (index < argc); + if (isdigit(*argv[index])) + t_stop = atof(argv[index]); + } + else if (strcmp(argv[index], "-delta") == 0) + { + index++; + assert (index < argc); + if (isdigit(*argv[index])) + delta = atof(argv[index]); + } + else if (strcmp(argv[index], "-write") == 0) + { + write_data = 1; + } + else if (strcmp(argv[index], "-read") == 0) + { + index++; + assert (index < argc); + read_file = argv[index]; + read_data = 1; + } + else if (strcmp(argv[index], "-nohost") == 0) + { + nohost = true; + } + else if (strcmp(argv[index], "-ros") == 0) + { + //index++; + //use_ros = 1; + solver_tag = ROS; + } + else if (strcmp(argv[index], "-rk") == 0) + { + //index++; + //use_rk = 1; + solver_tag = RK; + } + else if (strcmp(argv[index], "-cv") == 0) + { + //index++; + //use_cv = 1; + solver_tag = CV; + } + } + } + + if (read_data && write_data) + { + fprintf(stderr,"Can not read and write data at the same time\n"); + return 1; + } + if (write_data && num_problems > 1) + { + fprintf(stderr,"Can not write data with multiple problems\n"); + return 1; + } + + ckfile = fopen(ckname.c_str(),"r"); + if (not(ckfile)) + { + fprintf(stderr,"error opening ckfile %s", ckname.c_str()); + return 1; + } + else + { + CK::ckinit (ck, ckfile); + + fclose(ckfile); + + if (0) + { + CK::CKData ck_test; + ckfile = fopen("ck_test.bin","r"); + if (not(ckfile)) + { + fprintf(stderr,"error opening ckfile"); + return 1; + } + CK::ckinit (ck_test, ckfile); + fclose(ckfile); + + if (0) + for (int k = 0; k < ck.n_species; ++k) + { + printf("%3d: mwt=%e, tmid=%e\n", k, + ck.sp_mwt[k] - ck_test.sp_mwt[k], + ck.th_tmid[k] - ck_test.th_tmid[k]); + for (int j = 0; j < CK::th_max_terms; ++j) + printf("alo[%d]=%e, ahi=%e\n", j, + ck.th_alo[k*CK::th_max_terms+j] - ck_test.th_alo[k*CK::th_max_terms+j], + ck.th_ahi[k*CK::th_max_terms+j] - ck_test.th_ahi[k*CK::th_max_terms+j]); + } + + if (0) + for (int i = 0; i < ck.n_reactions; ++i) + { + printf("%3d: A=%e, b=%e, Ea=%e\n", i, + ck.rx_A[i] - ck_test.rx_A[i], + ck.rx_b[i] - ck_test.rx_b[i], + ck.rx_E[i] - ck_test.rx_E[i]); + } + + return 0; + } + } + + double T = 1001.0; + double p = CK::PA; + + std::vector x(ck.n_species); + std::vector y(ck.n_species); + std::vector c(ck.n_species); + std::vector h(ck.n_species); + std::vector cp(ck.n_species); + + //std::vector u_out; + VectorType u_in; + VectorType u_out; + + int iH2=-1, iO2=-1, iN2=-1; + for (int k = 0; k < ck.n_species; ++k) + if (ck.sp_name[k].compare("O2") == 0) iO2 = k; + else if (ck.sp_name[k].compare("H2") == 0) iH2 = k; + else if (ck.sp_name[k].compare("N2") == 0) iN2 = k; + + printf("iH2=%d, iO2=%d, iN2=%d\n", iH2, iO2, iN2); + + x[iH2] = 2.0; x[iO2] = 1.0; x[iN2] = 4.0; + + double x_sum(0); + for (int k = 0; k < ck.n_species; ++k) + x_sum += x[k]; + + for (int k = 0; k < ck.n_species; ++k) + x[k] /= x_sum; + + CK::ckxty (&x[0], &y[0], ck); + CK::ckytcp (p, T, &y[0], &c[0], ck); + + double rho = CK::ckrhoy(p, T, &y[0], ck); + + printf("cp_mass=%e, cv_mass=%e, h_mass=%e, u_mass=%e, rho=%e\n", CK::ckcpbs(T,&y[0],ck), CK::ckcvbs(T,&y[0],ck), CK::ckhbms(T,&y[0],ck), CK::ckubms(T,&y[0],ck), rho); + +#if defined(__ENABLE_TCHEM) + TChem::init(ck.n_species); +#endif + + ckdata_t *ckptr = NULL; + + if (1) + { + std::vector wdot(ck.n_species); + std::vector h(ck.n_species); + + CK::ckwyp (p, T, &y[0], &wdot[0], ck); + + double *mwt = CK::ckwt(ck); + + CK::ckhms(T, &h[0], ck); + double cp_mix = CK::ckcpbs(T, &y[0], ck); + + double sum_ydot(0); + double Tdot(0); + printf("y, c, h, wdot, ydot\n"); + for (int k = 0; k < ck.n_species; ++k) + { + double ydot_k = wdot[k] * mwt[k] / rho; + printf("%3d: %e, %e, %e, %e, %e\n", k, y[k], c[k], h[k], wdot[k], ydot_k); + sum_ydot += ydot_k; + Tdot += h[k] * ydot_k; + } + printf("sum(ydot) = %15.9e, Tdot = %15.9e\n", sum_ydot, -Tdot/cp_mix); + + std::vector sp_name_(ck.n_species); + for (int k = 0; k < ck.n_species; ++k) + sp_name_[k] = const_cast(ck.sp_name[k].c_str()); + + std::vector rx_falloff_type_(ck.n_falloff+1); + for (int i = 0; i < ck.n_falloff; ++i) + { + int k = ck.rx_falloff_idx[i]; + int type = 0; + if (!(ck.rx_info[k] & CK::rx_flag_falloff)) + printf("not a falloff %d %d\n", i, k); + if (ck.rx_info[k] & CK::rx_flag_falloff_sri) + { + type = 1; + if (ck.rx_info[k] & CK::rx_flag_falloff_sri5) + type = 2; + } + else if (ck.rx_info[k] & CK::rx_flag_falloff_troe) + { + type = 3; + if (ck.rx_info[k] & CK::rx_flag_falloff_troe4) + type = 4; + } + rx_falloff_type_[i] = type; + //printf("%d %d %d %d\n", i, k, ck.rx_info[k], type); + } + + ckptr = ck_create ( + ck.n_species, + &sp_name_[0], ck.sp_mwt.getPointer(), ck.th_tmid.getPointer(), ck.th_alo.getPointer(), ck.th_ahi.getPointer(), + ck.n_reactions, + ck.rx_A.getPointer(), ck.rx_b.getPointer(), ck.rx_E.getPointer(), ck.rx_nu.getPointer(), ck.rx_nuk.getPointer(), + ck.n_reversible_reactions, + ck.rx_rev_idx.getPointer(), ck.rx_rev_A.getPointer(), ck.rx_rev_b.getPointer(), ck.rx_rev_E.getPointer(), + ck.n_irreversible_reactions, + ck.rx_irrev_idx.getPointer(), + ck.n_thdbdy, + ck.rx_thdbdy_idx.getPointer(), ck.rx_thdbdy_offset.getPointer(), ck.rx_thdbdy_spidx.getPointer(), ck.rx_thdbdy_alpha.getPointer(), + ck.n_falloff, + ck.rx_falloff_idx.getPointer(), &rx_falloff_type_[0], ck.rx_falloff_spidx.getPointer(), ck.rx_falloff_params.getPointer()); + } + + double *yptr = &y[0]; + double ysum(0); + + const int kk = ck.n_species; + + double time_start = WallClock(); + + CK::CKData *ck_ptr = &ck; + + const int vector_width = 1; + //const double delta = .01; // % deviation on T0 + delta /= 100.; // % deviation on T0 + + printf("alignment = %d\n", (*ck_ptr).rx_A.alignment); + +#ifdef _OPENMP + //num_problems *= omp_get_max_threads(); + int max_threads = omp_get_max_threads(); + if (max_threads > 1 and num_problems % max_threads and false) + { + int round_up = num_problems % max_threads; + round_up = max_threads - round_up; + printf("adjusting num_problems to be multiple of max_threads %d %d %d\n", max_threads, num_problems, round_up); + num_problems += round_up; + } +#endif + + std::cout << "num_problems = " << num_problems << " delta = " << delta << std::endl; + + double dT = 500. / num_problems; + + //const bool use_cv = false; //true; + //const double t_stop = (use_cv) ? 0.001 : 0.0001; + + // Define the test problem set size. + if (u_out.size() == 0 and num_problems > 0) + u_out.resize(num_problems*(ck.n_species+1)); + if (u_in.size() == 0 and num_problems > 0) + u_in.resize(num_problems*(ck.n_species+1)); + + // Load problem data from a file. + if (read_data) + { + FILE *data_in = fopen(read_file,"r"); + if (data_in == NULL) + { + fprintf(stderr,"error opening data input file %s\n", read_file); + return 2; + } + + int np; + fread(&np, sizeof(int), 1, data_in); + + double dt; + fread(&dt, sizeof(double), 1, data_in); + + //if (np < num_problems) + // num_problems = np; + + printf("num_problems (in) = %d %d\n", num_problems, np); + printf("dt = %e\n", dt); + //t_stop = dt; + printf("t_stop = %e\n", t_stop); + + const int neq = ck.n_species + 1; + + //for (int i = 0; i < num_problems; ++i) + for (int i = 0; i < std::min(np, num_problems); ++i) + { + double x_, v_, T_, p_; + VectorType yk_(ck.n_species); + fread(&x_, sizeof(double), 1, data_in); + fread(&v_, sizeof(double), 1, data_in); + fread(&T_, sizeof(double), 1, data_in); + fread(&p_, sizeof(double), 1, data_in); + fread(yk_.getPointer(), sizeof(double), ck.n_species, data_in); + + memcpy( &u_in[i*neq], yk_.getPointer(), sizeof(double)*ck.n_species); + u_in[i*neq+ck.n_species] = T_; + //printf("%d %f\n", i, T_); + } + + fclose(data_in); + + printf("np (after) = %d\n", np); + + /* Now, fill in the rest of the slots */ + if (np < num_problems) + { + printf("replicating inputs to fill %d problems\n", num_problems); + for (int i = np; i < num_problems; ++i) + { + int j = i % np; + //printf("i,j=%d,%d\n", i,j); + //for (int k = 0; k < neq; ++k) + // u_in[i*neq+k] = u_in[j*neq+k]; + memcpy( &u_in[i*neq], &u_in[j*neq], sizeof(double)*neq); + memcpy( &u_out[i*neq], &u_out[j*neq], sizeof(double)*neq); + } + } + } + else + { + // Else, make up a mock problem set. + for (int i = 0; i < num_problems; ++i) + { + //double T0 = T * (1.0 + delta * drand48()); + double T0 = T * (1.0 + (i*delta)); + //std::cout << "T0 = " << T0 << std::endl; + //printf("T[%d] = %f\n", i, T0); + + for (int k = 0; k < kk; ++k) + u_in[i*(ck.n_species+1) + k] = y[k]; + + u_in[i*(ck.n_species+1) + kk] = T0; + } + } + + int nst_ = 0, nit_ = 0; + + // Don't run on the host if requested. + if (nohost == false) + { + + VectorType cv_err(kk+1), cv_ref(kk+1); + for (int i = 0; i < kk+1; ++i) + cv_err[i] = cv_ref[i] = 0; + + #pragma omp parallel reduction (+:ysum, nst_, nit_) + { + int thread_id = 0, num_threads = 1; +#ifdef _OPENMP + thread_id = omp_get_thread_num(); + num_threads = omp_get_num_threads(); + #pragma omp master + { + std::cout << "num_threads = " << num_threads << std::endl; + } +#endif + user_data_t user_data(*ck_ptr); + + user_data.rwk.resize(kk); + + user_data.iterate_for_temp = 0; + user_data.constant_pres = 1; + + const int neq = kk+1; + + VectorType u(neq); + + cklib_functor cklib_func(ckptr); + +#ifdef USE_SUNDIALS + CV::Integrator< cklib_functor > cv_cklib_obj(neq, false); +#endif + + cklib_func.pres_ = p; + + VectorType _rwk; + VectorType _iwk; + + const int stride = 1; + const int chunk_size = omp_chunk_size; + + #pragma omp for schedule(dynamic,chunk_size) //schedule(static,1) + for (int problem_id = 0; problem_id < num_problems; problem_id += stride) + { + double t0 = WallClock(); + + //for (int k = 0; k < kk; ++k) + for (int k = 0; k < neq; ++k) + u[k] = u_in[problem_id * neq + k]; + + //u[neq-1] = T0; + + user_data.pres = p; + //user_data.temp = T0; + //user_data.rho = CK::ckrhoy(p, T0, &u[0], *ck_ptr); + + //if (use_cv) + if (solver_tag == CV) + { +#ifdef USE_SUNDIALS + nst_ += cv_driver (neq, u.getPointer(), t_stop, cv_cklib_obj, cklib_func, write_data); + + int write_stride = std::max(1,num_problems / 16); + if (problem_id % write_stride == 0) + printf("%d: %d %d %f\n", problem_id, cv_cklib_obj.nst, cv_cklib_obj.nfe, u[neq-1]); +#else + std::cerr << "recompile with -DUSE_SUNDIALS" << std::endl; +#endif + } + else if (solver_tag == RK) + { + rk_t rk_; + rk_counters_t counters_; + + double t_ = 0, h_ = 0; + rk_create (&rk_, neq); + + rk_.max_iters = 1000; + rk_.min_iters = 1; + + int _lrwk = rk_lenrwk (&rk_); + //static VectorType rk_rwk; + //if (rk_rwk.size() != _lrwk) rk_rwk.resize(_lrwk); + if (_rwk.size() != _lrwk) _rwk.resize(_lrwk); + + rk_init (&rk_, t_, t_stop); + + //rk_solve (&rk_, &t_, &h_, &u[0], rk_rwk, cklib_functor_callback, &cklib_func); + int ierr_ = rk_solve (&rk_, &t_, &h_, &counters_, &u[0], &_rwk[0], NULL, &cklib_func); + if (ierr_ != RK_SUCCESS) + { + fprintf(stderr,"%d: rk_solve error %d %d %d\n", problem_id, ierr_, counters_.niters, rk_.max_iters); + exit(-1); + } + + nst_ += counters_.nsteps; + nit_ += counters_.niters; + + rk_destroy(&rk_); + + //free(rk_rwk); + + //printf("%d: %d %d\n", problem_id*vector_width+i, counters_.nsteps, counters_.niters); + int write_stride = std::max(1,num_problems / 16); + if (problem_id % write_stride == 0) + printf("%d: %d %d %f %f\n", problem_id, counters_.nsteps, counters_.niters, u[neq-1], u_in[problem_id * neq + (neq-1)]); + } + else if (solver_tag == ROS) + { + ros_t ros_; + ros_counters_t counters_; + double t_ = 0, h_ = 0; + ros_create (&ros_, neq, Ros4); + + int _lrwk = ros_lenrwk (&ros_); + int _liwk = ros_leniwk (&ros_); + //static VectorType ros_rwk; + if (_rwk.size() != _lrwk) _rwk.resize(_lrwk); + //static VectorType ros_iwk; + if (_iwk.size() != _liwk) _iwk.resize(_liwk); + + ros_init (&ros_, t_, t_stop); + +#if defined(__ENABLE_TCHEM) + if (TChem::enableJacobian_) + { + //ros_solve (&ros_, &t_, &h_, &counters_, &u[0], ros_iwk, ros_rwk, cklib_callback, TChem::jac, &cklib_func); + ros_solve (&ros_, &t_, &h_, &counters_, &u[0], &_iwk[0], &_rwk[0], TChem::rhs, TChem::jac, NULL); + } + else +#endif + { + //ros_solve (&ros_, &t_, &h_, &counters_, &u[0], ros_iwk, ros_rwk, cklib_callback, NULL, &cklib_func); + ros_solve (&ros_, &t_, &h_, &counters_, &u[0], &_iwk[0], &_rwk[0], NULL, NULL, &cklib_func); + } + + nst_ += counters_.nst; + nit_ += counters_.niters; + + ros_destroy(&ros_); + //free(ros_rwk); + //free(ros_iwk); + + int write_stride = std::max(1,num_problems / 16); + if (problem_id % write_stride == 0) + printf("%d: %d %d %f\n", problem_id, counters_.nst, counters_.niters, u[neq-1]); + } + + ysum += u[neq-1]; + + if (u_out.size() > 0 and read_data == 0) + { + for (int k = 0; k < kk+1; ++k) + u_out[k+problem_id*neq] = u[k]; + + if (num_problems < 16) + printf("u[%d] = %f %f %f\n", problem_id, u[kk], u_in[kk+problem_id*neq], 1000*(WallClock() - t0)); + + } + + if (read_data)// and (solver_tag == ROS or solver_tag == RK)) + { + for (int k = 0; k < kk+1; ++k) + { + double diff = u[k] - u_out[k+problem_id*neq]; + cv_err[k] += diff*diff; + cv_ref[k] += u_out[k+problem_id*neq]*u_out[k+problem_id*neq]; + } + } + +#if (0) && defined(_OPENMP) + printf("%d/%d T0=%f, T=%f, %f\n", thread_id, num_threads, T0, u[neq-1], 1000*(WallClock() - t0)); +#endif + } + } + + printf("ysum = %f\n", ysum); + double calc_time = WallClock() - time_start; + printf("time = %f %f %d\n", calc_time, calc_time / num_problems, num_problems); + printf("nst = %d, nit = %d\n", nst_, nit_); + + if (read_data)// and (solver_tag == ROS or solver_tag == RK)) + { + for (int k = 0; k < kk+1; ++k) + { + cv_err[k] = sqrt(cv_err[k]) / num_problems; + cv_ref[k] = sqrt(cv_ref[k]) / num_problems; + double ref_ = cv_ref[k]; + if (ref_ < 1e-20) ref_ = 1; + if (cv_ref[k] > sqrt(DBL_EPSILON)) + printf("err[%d] = %e, ref = %e, rel = %e\n", k, cv_err[k], cv_ref[k], cv_err[k] / ref_); + } + } + + } // nohost + + for (int iter = 0; iter < cl_iters; iter++) + { + double T_ = 500.; + + int numProblems = 10000; + { + char *env = getenv("NP"); + if (env) + if (isdigit(*env)) + numProblems = atoi(env); + } + + const int neq = ckptr->n_species+1; + + if (numProblems) + { + const int lenrwk = (ck_lenrwk(ckptr) + 2*neq); + double *udot_ref = (double *) malloc(sizeof(double)*neq*numProblems); + + const int kk = ckptr->n_species; + VectorType T_array, p_array, y_array; + T_array.resize(numProblems); + p_array.resize(numProblems); + y_array.resize(numProblems*kk); + + for (int n = 0; n < numProblems; ++n) + { + double T0 = T_ + (1000.*n)/numProblems; + T_array[n] = T0; + p_array[n] = p; + for (int i = 0; i < kk; ++i) y_array[n*kk+i] = y[i]; + } + + int n_threads = 1; + double t0 = WallClock(); + if (1) + { + #pragma omp parallel// reduction(+:err, ref) + { + //double *udot = (double *) malloc(sizeof(double)*neq); + double *rwk = (double *) malloc(sizeof(double)*lenrwk); + +#ifdef _OPENMP + #pragma omp master + n_threads = omp_get_num_threads(); +#endif + + #pragma omp for + for (int n = 0; n < numProblems; ++n) + { + double *udot_ = udot_ref + (neq*n); + const int idx = 0; + + if (T_array.size() > 0) + ckrhs (p_array[n], T_array[n], &y_array[n*kk], udot_, ckptr, rwk); + else + { + double T0 = T_ + (1000.*n)/numProblems; + + ckrhs (p, T0, &y[0], udot_, ckptr, rwk); + } + //ckwyp (p, T0, u, udot_, ck, rwk); + //ckytcp (p, T0, u, udot_, ck); + //ckhms (T0, udot_, ck); + //udot_[idx] = ckcpbs (T0, u, ck); + //udot_[idx] = ckrhoy (p, T0, u, ck); + } + + free(rwk); + } + + double t1 = WallClock(); + printf("Ref time = %f T=%f n_threads=%d\n", (t1-t0), T_, n_threads); + } + + // Compare to TChem +#if defined(__ENABLE_TCHEM) && (__ENABLE_TCHEM != 0) + if (TChem::enableRHS_) + { + const int kk = ckptr->n_species; + const int neq = kk+1; + + //TChem::init(kk); + TChem::TC_setThermoPres (p/10.0); + + VectorType ftmp(neq), ytmp(neq); + VectorType err(neq), ref(neq); + + const bool compute_error = 0; + + for (int i = 0; i < neq; ++i) + err[i] = ref[i] = 0.0; + + for (int k = 0; k < kk; ++k) + ytmp[k] = y[k]; + + double t0_ = WallClock(); + + for (int n = 0; n < numProblems; ++n) + { + double T0 = T_ + (1000.*n)/numProblems; + + ytmp[kk] = T0; + + TChem::rhs(neq, 0.0, ytmp.getPointer(), ftmp.getPointer()); + + //if (n < 10) + // printf("Tdot[%d]=%e, Tchem=%e\n", n, udot_ref[neq*n+kk], ftmp[kk]); + + if (compute_error) + for (int i = 0; i < neq; ++i) + { + double diff = udot_ref[neq*n+i] - ftmp[i]; + err[i] += diff*diff; + ref[i] += udot_ref[neq*n+i]*udot_ref[neq*n+i]; + } + } + + printf("TChem time = %f\n", WallClock()-t0_); + + if (compute_error) + for (int i = 0; i < neq; ++i) + { + err[i] = sqrt(err[i]/numProblems); + ref[i] = sqrt(ref[i]/numProblems); + + double ref_ = (ref[i] > 1.0e-20) ? ref[i] : 1.0; + if (ref[i] > 1.0e-20) + printf("%d err = %e, ref = %e, rel = %e\n", i, err[i], ref[i], err[i] / ref_); + } + } +#endif + +#if defined(__ENABLE_OPENCL) //&& (__ENABLE_OPENCL != 0) +#warning 'Enabled OpenCL ... calling cl_ck_driver' + double *udot_ref_ptr = (iter == 0) ? udot_ref : NULL; + + if (T_array.size() > 0) + { + printf("calling cl_ck_driver_array %d\n", numProblems); + cl_ck_driver_array (p_array.getPointer(), T_array.getPointer(), y_array.getPointer(), ckptr, udot_ref_ptr, numProblems); + } + else + { + printf("calling cl_ck_driver %d\n", numProblems); + cl_ck_driver (p, T_, &y[0], ckptr, udot_ref_ptr, numProblems); + } +#endif + + free(udot_ref); + } + +#if defined(__ENABLE_OPENCL) && (__ENABLE_OPENCL != 0) + if (num_problems > 0) + { + const int kk = ckptr->n_species; + /*VectorType u_in(num_problems * neq); + + for (int i = 0; i < num_problems; ++i) + { + //double T0 = T * (1.0 + delta * drand48()); + double T0 = T * (1.0 + (i*delta)); + //std::cout << "T0 = " << T0 << std::endl; + //printf("T[%d] = %f\n", i, T0); + + for (int k = 0; k < kk; ++k) + u_in[i*neq + k] = y[k]; + + u_in[i*neq + kk] = T0; + }*/ + + if (solver_tag == RK) + { + rk_t rk_; + rk_create (&rk_, neq); + rk_init (&rk_, 0.0, t_stop); + + cl_rk_driver (p, u_in.getPointer(), u_out.getPointer(), ckptr, &rk_, num_problems); + + rk_destroy(&rk_); + } + if (solver_tag == ROS) + { + ros_t ros_; + ros_create (&ros_, neq, Ros4); + ros_init (&ros_, 0.0, t_stop); + + cl_ros_driver (p, u_in.getPointer(), u_out.getPointer(), ckptr, &ros_, num_problems); + + ros_destroy(&ros_); + } + } +#endif + } + + if (ckptr) + ck_destroy(&ckptr); + + return 0; +} From fa880bf1d7266ea10cf27a80417ec9a02a148d81 Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Fri, 2 Jun 2017 09:37:24 -0700 Subject: [PATCH 2/5] Added SDIRK 4a integrator based upon ROS CL-threaded. --- opencl/Makefile | 11 +- opencl/sdirk.c | 1020 ++++++++++++++++++++++++++++++++++++++++++++ opencl/sdirk.h | 88 ++++ opencl/test_ck.cxx | 51 ++- 4 files changed, 1156 insertions(+), 14 deletions(-) create mode 100644 opencl/sdirk.c create mode 100644 opencl/sdirk.h diff --git a/opencl/Makefile b/opencl/Makefile index 8763c2e..3310254 100644 --- a/opencl/Makefile +++ b/opencl/Makefile @@ -1,4 +1,5 @@ -SUNDIALS_ROOT=$(SLASHOPT)/sundials/ +SUNDIALS_ROOT=$(HOME)/kaust/sundials/2.5.0 +TCHEM_ROOT=$(HOME)/kaust/tchem/TChem_v1.0 #SUNDIALS_ROOT=$(HOME)/sundials/ #CLINCPATH= $(AMDAPPSDKROOT)/include @@ -16,7 +17,6 @@ endif endif CV= 0 -#ifeq ($(shell [[ "$(cv)x" -eq "x" ]] && ( ! [[ $(cv) == 0 ]] && echo true) ), true) ifneq ($(cv),) ifneq ($(cv),0) CV= 1 @@ -24,7 +24,6 @@ endif endif CL= 0 -#ifeq ($(shell [[ "$(cv)x" -eq "x" ]] && ( ! [[ $(cv) == 0 ]] && echo true) ), true) ifneq ($(cl),) ifneq ($(cl),0) CL= 1 @@ -97,8 +96,8 @@ ifneq ($(CV),0) LDFLAGS+= -lsundials_cvodes -lsundials_nvecserial -L${SUNDIALS_ROOT}/lib endif ifneq ($(USE_TCHEM),0) - CFLAGS += -I$(SLASHOPT)/tchem/TChem_v0.2/include -D__ENABLE_TCHEM=1 - LDFLAGS += -ltchem -L$(SLASHOPT)/tchem/TChem_v0.2/lib + CFLAGS += -I$(TCHEM_ROOT)/include -D__ENABLE_TCHEM=1 + LDFLAGS += -ltchem -L$(TCHEM_ROOT)/lib endif #LDFLAGS+= -llapack @@ -141,7 +140,7 @@ endif AR = ar rv EXEC = test_ck.exe -OBJS = cklib.o clock.o rk.o ros.o +OBJS = cklib.o clock.o rk.o ros.o sdirk.o ifneq ($(CL),0) OBJS += cl_driver.o endif diff --git a/opencl/sdirk.c b/opencl/sdirk.c new file mode 100644 index 0000000..a4330ab --- /dev/null +++ b/opencl/sdirk.c @@ -0,0 +1,1020 @@ +#ifndef __OPENCL_VERSION__ + +#include +#include +#include +#include + +#endif + +#include + +#define sdirk_uround() ( DBL_EPSILON ) + +/*void sdirk_setewt (__global const sdirk_t *sdirk, __global const double *y, __global double *ewt) +{ + const int neq = sdirk->neq; + for (int k = 0; k < neq; k++) + { + const double ewt_ = (sdirk->s_rtol * fabs(y[__getIndex(k)])) + sdirk->s_atol; + ewt[k] = 1.0 / ewt_; + } +}*/ +inline double sdirk_getewt (__global const sdirk_t *sdirk, const int k, __global const double *y) +{ + const double ewtk = (sdirk->s_rtol * fabs(y[__getIndex(k)])) + sdirk->s_atol; + return (1.0/ewtk); +} +inline double sdirk_wnorm (__global const sdirk_t *sdirk, __global const double *x, __global const double *y) +{ + const int neq = sdirk->neq; + double sum = 0; + for (int k = 0; k < neq; k++) + { + const double ewtk = sdirk_getewt(sdirk, k, y); + double prod = x[__getIndex(k)] * ewtk; + sum += (prod*prod); + } + + return sqrt(sum / (double)neq); +} +inline void sdirk_dzero (const int len, __global double x[]) +{ + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < len; ++k) + x[__getIndex(k)] = 0.0; +} +inline void sdirk_dcopy (const int len, const __global double src[], __global double dst[]) +{ + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < len; ++k) + dst[__getIndex(k)] = src[__getIndex(k)]; +} +/*inline void dcopy_if (const int len, const MaskType &mask, const __global double src[], __global double dst[]) +{ + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < len; ++k) + dst[k] = if_then_else (mask, src[k], dst[k]); +}*/ + +inline void sdirk_dscal (const int len, const double alpha, __global double y[]) +{ + // Alpha is scalar type ... and can be easily checked. + if (alpha == 1.0) + return; + else + { + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < len; ++k) + y[__getIndex(k)] = alpha * y[__getIndex(k)]; + } +} +inline void sdirk_daxpy (const int len, const double alpha, const __global double x[], __global double y[]) +{ + // Alpha is scalar type ... and can be easily checked. + if (alpha == 1.0) + { + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < len; ++k) + y[__getIndex(k)] += x[__getIndex(k)]; + } + else if (alpha != 0.0) + { + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < len; ++k) + y[__getIndex(k)] += alpha * x[__getIndex(k)]; + } +} +/*template +inline void sdirk_daxpy (const int& len, const T1& alpha, const T2 x[], T2 y[], vector_type) +{ + // Alpha is SIMD type -- hard to switch on value. + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < len; ++k) + y[k] += (alpha * x[k]); +}*/ + +/* +inline int _find_pivot (const int n, const int k, __global const double *A_k, int *piv) +{ + // Find the row pivot + *piv = k; + for (int i = k+1; i < n; ++i) + { + if (fabs(A_k[i]) > fabs(A_k[*piv])) *piv = i; + } + + // Test for singular value ... + if (A_k[*piv] == 0.0) + return (k+1); + else + return 0; +}*/ +/*template +inline int _find_pivot (const int &n, const int &k, ValueType *A_k, PivotType &piv, vector_type) +{ + // Make sure the simd's are equal width! + { + typedef typename enable_if< (ValueType::width == PivotType::width), bool>::type cond_type; + } + + const int width = ValueType::width; + + // Find the row pivot for each element ... + for (int elem = 0; elem < width; ++elem) + { + int ipiv = k; + for (int i = k+1; i < n; ++i) + { + if (fabs(A_k[i][elem]) > fabs(A_k[ipiv][elem])) ipiv = i; + } + + // Test for singular value ... + if (A_k[ipiv][elem] == 0.0) + return(k+1); + + piv[elem] = ipiv; + } + + return 0; +}*/ + +// Pivot is a vector +/*template +inline void swap (const int &k, const PivotType &piv, ValueType *A, vector_type) +{ + // Make sure the simd's are equal width! + { + typedef typename enable_if< (ValueType::width == PivotType::width), bool>::type cond_type; + } + + const int width = ValueType::width; + + // Find the row pivot for each element ... + for (int elem = 0; elem < width; ++elem) + { + const int ipiv = piv[elem]; + if (ipiv != k) + std::swap(A[ipiv][elem], A[k][elem]); + } +} + +// Pivot is a scalar ... simple +template +inline void swap (const int &k, const PivotType &piv, ValueType *A, scalar_type) +{ + std::swap (A[piv], A[k]); +} + +template +inline void swap (const int &k, const PivotType &piv, ValueType *A) +{ + swap (k, piv, A, typename is_scalar_or_vector::type()); +} +// Pivot is a scalar ... simple +inline void _swap (const int k, const int piv, __global const double *A) +{ + const double tmp = A[piv]; + A[piv] = A[k]; + A[k] = tmp; +}*/ + +int sdirk_ludec (const int n, __global double *A, __global int *ipiv) +{ + int ierr = SDIRK_SUCCESS; + + /* k-th elimination step number */ + for (int k = 0; k < n; ++k) + { + __global double *A_k = A + __getIndex(k*n); // pointer to the column + + /* find pivot row number */ + //ipiv[k] = k; + int pivk = k; + for (int i = k+1; i < n; ++i) + { + //if (fabs(A_k[i]) > fabs(A_k[ipiv[k]])) ipiv[k] = i; + if (fabs(A_k[__getIndex(i)]) > fabs(A_k[__getIndex(pivk)])) pivk = i; + } + ipiv[__getIndex(k)] = pivk; + + // Test for singular value ... + //if (A_k[ipiv[k]] == 0.0) + if (A_k[__getIndex(pivk)] == 0.0) + { + //return (k+1); + ierr = (k+1); + break; + } + + //ierr = _find_pivot (n, k, A_k, ipiv[k]); + //if (ierr) break; + + /* swap a(k,1:N) and a(piv,1:N) if necessary */ + //if (any(ipiv[k] != k)) + //if (ipiv[k] != k) + if (pivk != k) + { + //swap_rows (n, k, ipiv[k], A, n); + __global double *A_i = A; // pointer to the first column + //for (int i = 0; i < n; ++i, A_i += n) + for (int i = 0; i < n; ++i, A_i += __getIndex(n)) + { + //double tmp = A_i[k]; + //A_i[k] = A_i[ipiv[k]]; + //A_i[ipiv[k]] = tmp; + const double tmp = A_i[__getIndex(k)]; + A_i[__getIndex(k)] = A_i[__getIndex(pivk)]; + A_i[__getIndex(pivk)] = tmp; + } + } + + /* Scale the elements below the diagonal in + * column k by 1.0/a(k,k). After the above swap + * a(k,k) holds the pivot element. This scaling + * stores the pivot row multipliers a(i,k)/a(k,k) + * in a(i,k), i=k+1, ..., M-1. + */ + const double mult = 1.0 / A_k[__getIndex(k)]; + for (int i = k+1; i < n; ++i) + A_k[__getIndex(i)] *= mult; + + /* row_i = row_i - [a(i,k)/a(k,k)] row_k, i=k+1, ..., m-1 */ + /* row k is the pivot row after swapping with row l. */ + /* The computation is done one column at a time, */ + /* column j=k+1, ..., n-1. */ + + for (int j = k+1; j < n; ++j) + { + __global double *A_j = A + __getIndex(j*n); + const double a_kj = A_j[__getIndex(k)]; + + /* a(i,j) = a(i,j) - [a(i,k)/a(k,k)]*a(k,j) */ + /* a_kj = a(k,j), col_k[i] = - a(i,k)/a(k,k) */ + if (a_kj != 0.0) { + //if (any(a_kj != 0.0)) { + for (int i = k+1; i < n; ++i) { + A_j[__getIndex(i)] -= a_kj * A_k[__getIndex(i)]; + } + } + } + } + + return ierr; + //if (ierr) + //{ + // fprintf(stderr,"Singular pivot j=%d\n", ierr-1); + // exit(-1); + //} +} +void sdirk_lusol (const int n, __global double *A, __global int *ipiv, __global double *b) +{ + /* Permute b, based on pivot information in p */ + // Difficult to do with SIMDvectors ... + for (int k = 0; k < n; ++k) + { + //if (any(ipiv[k] != k)) + const int pivk = ipiv[__getIndex(k)]; + //if (ipiv[k] != k) + if (pivk != k) + { + //double tmp = b[k]; + //b[k] = b[ipiv[k]]; + //b[ipiv[k]] = tmp; + double tmp = b[__getIndex(k)]; + b[__getIndex(k)] = b[__getIndex(pivk)]; + b[__getIndex(pivk)] = tmp; + } + } + + /* Solve Ly = b, store solution y in b */ + for (int k = 0; k < n-1; ++k) + { + //__global double *A_k = &A[(k*n)]; + __global double *A_k = A + __getIndex(k*n); + //const double bk = b[k]; + const double bk = b[__getIndex(k)]; + for (int i = k+1; i < n; ++i) + b[__getIndex(i)] -= A_k[__getIndex(i)]*bk; + //b[i] -= A_k[i]*bk; + //b[i] -= A_k[i]*b[k]; + } + /* Solve Ux = y, store solution x in b */ + for (int k = n-1; k > 0; --k) + { + //__global double *A_k = &A[(k*n)]; + __global double *A_k = A + __getIndex(k*n); + //b[k] /= A_k[k]; + b[__getIndex(k)] /= A_k[__getIndex(k)]; + //const double bk = b[k]; + const double bk = b[__getIndex(k)]; + for (int i = 0; i < k; ++i) + b[__getIndex(i)] -= A_k[__getIndex(i)]*bk; + //b[i] -= A_k[i]*bk; + //b[i] -= A_k[i]*b[k]; + } + //b[0] /= A[0]; + b[__getIndex(0)] /= A[__getIndex(0)]; +} +int sdirk_hin (__global const sdirk_t *sdirk, const double t, double *h0, __global double* y, __global double *rwk, SDIRK_Function_t func, __private void *user_data) +{ + //value_type tround = tdist * this->uround(); + //double tdist = t_stop - t; + //double tround = tdist * sdirk_uround(); + + // Set lower and upper bounds on h0, and take geometric mean as first trial value. + // Exit with this value if the bounds cross each other. + + //sdirk->h_min = fmax(tround * 100.0, sdirk->h_min); + //sdirk->h_max = fmin(tdist, sdirk->h_max); + + const int neq = sdirk->neq; + + __global double *ydot = rwk; + __global double *y1 = ydot + __getIndex(neq); + __global double *ydot1 = y1 + __getIndex(neq); + + int need_ydot = 1; + + // Adjust upper bound based on ydot ... +/* if (0) + { + need_ydot = false; + + // compute ydot at t=t0 + func (neq, y, ydot); + ++this->nfe; + + for (int k = 0; k < neq; k++) + { + value_type dely = 0.1 * fabs(y[k]) + this->atol; + value_type hub0 = hub; + if (hub * fabs(ydot[k]) > dely) hub = dely / fabs(ydot[k]); + //printf("k=%d, hub0 = %e, hub = %e\n", k, hub0, hub); + } + }*/ + + double hlb = sdirk->h_min; + double hub = sdirk->h_max; + + double hg = sqrt(hlb*hub); + + if (hub < hlb) + { + *h0 = hg; + return SDIRK_SUCCESS; + } + + // Start iteration to find solution to ... {WRMS norm of (h0^2 y'' / 2)} = 1 + + const int miters = 10; + int hnew_is_ok = 0; + double hnew = hg; + int iter = 0; + int ierr = SDIRK_SUCCESS; + + // compute ydot at t=t0 + if (need_ydot) + { + //func(neq, 0.0, y, ydot, user_data); + cklib_callback(neq, 0.0, y, ydot, user_data); + //sdirk->nfe++; + need_ydot = 0; + } + + while(1) + { + // Estimate y'' with finite-difference ... + //double t1 = hg; + + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < neq; k++) + y1[__getIndex(k)] = y[__getIndex(k)] + hg * ydot[__getIndex(k)]; + + // compute y' at t1 + //func (neq, 0.0, y1, ydot1, user_data); + cklib_callback (neq, 0.0, y1, ydot1, user_data); + //sdirk->nfe++; + + // Compute WRMS norm of y'' + #ifdef __INTEL_COMPILER + #pragma ivdep + #endif + for (int k = 0; k < neq; k++) + y1[__getIndex(k)] = (ydot1[__getIndex(k)] - ydot[__getIndex(k)]) / hg; + + double yddnrm = sdirk_wnorm (sdirk, y1, y); + + //std::cout << "iter " << iter << " hg " << hg << " y'' " << yddnrm << std::endl; + //std::cout << "ydot " << ydot[neq-1] << std::endl; + + // should we accept this? + if (hnew_is_ok || iter == miters) + { + hnew = hg; + //if (iter == miters) fprintf(stderr, "ERROR_HIN_MAX_ITERS\n"); + ierr = (hnew_is_ok) ? SDIRK_SUCCESS : SDIRK_HIN_MAX_ITERS; + break; + } + + // Get the new value of h ... + hnew = (yddnrm*hub*hub > 2.0) ? sqrt(2.0 / yddnrm) : sqrt(hg * hub); + + // test the stopping conditions. + double hrat = hnew / hg; + + // Accept this value ... the bias factor should bring it within range. + if ( (hrat > 0.5) && (hrat < 2.0) ) + //if ( all(hrat > 0.5) && all(hrat < 2.0) ) + hnew_is_ok = 1; + + // If y'' is still bad after a few iterations, just accept h and give up. + //if ( (iter > 1) && all(hrat > 2.0) ) { + if ( (iter > 1) && (hrat > 2.0) ) { + hnew = hg; + hnew_is_ok = 1; + } + + //printf("iter=%d, yddnrw=%e, hnew=%e, hlb=%e, hub=%e\n", iter, yddnrm, hnew, hlb, hub); + + hg = hnew; + iter ++; + } + + // bound and bias estimate + *h0 = hnew * 0.5; + *h0 = fmax(*h0, hlb); + *h0 = fmin(*h0, hub); + + //printf("h0=%e, hlb=%e, hub=%e\n", h0, hlb, hub); + + return ierr; +} + +int sdirk_lenrwk (__global const sdirk_t *sdirk) +{ + int lenrwk = 0; + lenrwk += sdirk->neq; // fy + lenrwk += sdirk->neq; // del & yerr + lenrwk += (sdirk->neq * sdirk->neq); // Jy + lenrwk += (sdirk->neq * sdirk->neq); // M + lenrwk += (sdirk->neq * sdirk->numStages); // z + lenrwk += sdirk->neq; // g + + return lenrwk; +} +int sdirk_leniwk (__global const sdirk_t *sdirk) +{ + int leniwk = sdirk->neq; // ipiv + + return leniwk; +} + +#define __matrix_index(_i,_j,_var) (sdirk->_var[(_i)][(_j)]) +#define A_(_i,_j) ( __matrix_index(_i,_j,A) ) +#define Theta_(_i,_j) ( __matrix_index(_i,_j,Theta) ) +#define Alpha_(_i,_j) ( __matrix_index(_i,_j,Alpha) ) + +// 4th/3rd-order L-stable SDIRK method with 5 stages. +// -- E. Hairer and G. Wanner, "Solving ordinary differential equations II: +// stiff and differential-algebraic problems," Springer series in +// computational mathematics, Springer-Verlag (1990). +void sdirk_S4a (__global sdirk_t *sdirk) +{ + sdirk->solverTag = S4a; + sdirk->numStages = 5; + sdirk->ELO = 4; + + // Constant diagonal + sdirk->gamma = 8.0 / 30.0; //0.2666666666666666666666666666666667; + + // A and C are lower-triangular matrices in column-major order!!!! + // -- A(i,j) = [(i)*(i+1)/2 + j] ... A(1,0) = A[0], A(2,0) = A[1] + for (int i = 0; i < sdirk_maxStages; ++i) + for (int j = 0; j < sdirk_maxStages; ++j) + A_(i,j) = 0.0; + A_(0,0) = sdirk->gamma; + A_(1,0) = 0.5; + A_(1,1) = sdirk->gamma; + A_(2,0) = 0.3541539528432732316227461858529820; + A_(2,1) =-0.05415395284327323162274618585298197; + A_(2,2) = sdirk->gamma; + A_(3,0) = 0.08515494131138652076337791881433756; + A_(3,1) =-0.06484332287891555171683963466229754; + A_(3,2) = 0.07915325296404206392428857585141242; + A_(3,3) = sdirk->gamma; + A_(4,0) = 2.100115700566932777970612055999074; + A_(4,1) =-0.7677800284445976813343102185062276; + A_(4,2) = 2.399816361080026398094746205273880; + A_(4,3) =-2.998818699869028161397714709433394; + A_(4,4) = sdirk->gamma; + + sdirk->B[0] = 2.100115700566932777970612055999074; + sdirk->B[1] =-0.7677800284445976813343102185062276; + sdirk->B[2] = 2.399816361080026398094746205273880; + sdirk->B[3] =-2.998818699869028161397714709433394; + sdirk->B[4] = sdirk->gamma; + + sdirk->Bhat[0] = 2.885264204387193942183851612883390; + sdirk->Bhat[1] =-0.1458793482962771337341223443218041; + sdirk->Bhat[2] = 2.390008682465139866479830743628554; + sdirk->Bhat[3] =-4.129393538556056674929560012190140; + sdirk->Bhat[4] = 0.; + + sdirk->C[0] = 8.0 / 30.0; //0.2666666666666666666666666666666667; + sdirk->C[1] = 23.0 / 30.0; // 0.7666666666666666666666666666666667; + sdirk->C[2] = 17.0 / 30.0; // 0.5666666666666666666666666666666667; + sdirk->C[3] = 0.3661315380631796996374935266701191; + sdirk->C[4] = 1.; + + // Ynew = Yold + h*Sum_i {rkB_i*k_i} = Yold + Sum_i {rkD_i*Z_i} + sdirk->D[0] = 0.; + sdirk->D[1] = 0.; + sdirk->D[2] = 0.; + sdirk->D[3] = 0.; + sdirk->D[4] = 1.; + + // Err = h * Sum_i {(rkB_i-rkBhat_i)*k_i} = Sum_i {rkE_i*Z_i} + sdirk->E[0] =-0.6804000050475287124787034884002302; + sdirk->E[1] = 1.558961944525217193393931795738823; + sdirk->E[2] =-13.55893003128907927748632408763868; + sdirk->E[3] = 15.48522576958521253098585004571302; + sdirk->E[4] = 1.; + + // h*Sum_j {rkA_ij*k_j} = Sum_j {rkTheta_ij*Z_j} + for (int i = 0; i < sdirk_maxStages; ++i) + for (int j = 0; j < sdirk_maxStages; ++j) + Theta_(i,j) = 0.0; + Theta_(1,0) = 1.875; + Theta_(2,0) = 1.708847304091539528432732316227462; + Theta_(2,1) =-0.2030773231622746185852981969486824; + Theta_(3,0) = 0.2680325578937783958847157206823118; + Theta_(3,1) =-0.1828840955527181631794050728644549; + Theta_(3,2) = 0.2968246986151577397160821594427966; + Theta_(4,0) = 0.9096171815241460655379433581446771; + Theta_(4,1) =-3.108254967778352416114774430509465; + Theta_(4,2) = 12.33727431701306195581826123274001; + Theta_(4,3) =-11.24557012450885560524143016037523; + + // Starting value for Newton iterations: Z_i^0 = Sum_j {rkAlpha_ij*Z_j} + for (int i = 0; i < sdirk_maxStages; ++i) + for (int j = 0; j < sdirk_maxStages; ++j) + Alpha_(i,j) = 0.0; + Alpha_(1,0) = 2.875000000000000000000000000000000; + Alpha_(2,0) = 0.8500000000000000000000000000000000; + Alpha_(2,1) = 0.4434782608695652173913043478260870; + Alpha_(3,0) = 0.7352046091658870564637910527807370; + Alpha_(3,1) =-0.09525565003057343527941920657462074; + Alpha_(3,2) = 0.4290111305453813852259481840631738; + Alpha_(4,0) =-16.10898993405067684831655675112808; + Alpha_(4,1) = 6.559571569643355712998131800797873; + Alpha_(4,2) =-15.90772144271326504260996815012482; + Alpha_(4,3) = 25.34908987169226073668861694892683; +} +int sdirk_create (__global sdirk_t *sdirk, const int neq, sdirk_solverTags solver_tag)//, const int itol, const double *rtol, const double *atol) +{ + sdirk->neq = neq; + + //sdirk->lenrwk = 8*neq; + //sdirk->rwk = (double *) aligned_malloc(sizeof(double)* sdirk->lenrwk); + + sdirk->max_iters = 10000; + sdirk->min_iters = 1; + + //sdirk->h = 0.; + sdirk->h_max = 0.; + sdirk->h_min = 0.; + + sdirk->adaption_limit = 5; + +// sdirk->itol = itol; + //sdirk->v_rtol = NULL; + //sdirk->v_atol = NULL; +// assert (itol == 1); + +// sdirk->s_rtol = *rtol; +// sdirk->s_atol = *atol; + sdirk->itol = 1; + sdirk->s_rtol = 1.0e-11; + sdirk->s_atol = 1.0e-9; + + //sdirk->iter = 0; + //sdirk->nst = 0; + //sdirk->nfe = 0; + + if (solver_tag == S4a) + sdirk_S4a(sdirk); + else + { + fprintf(stderr,"Invalid solver_tag = %d, using default %d\n", solver_tag, S4a); + sdirk_S4a(sdirk); + return SDIRK_ERROR; + } + + return SDIRK_SUCCESS; +} +int sdirk_destroy (__global sdirk_t *sdirk) +{ + //free (sdirk->rwk); + //if (sdirk->v_rtol) free(sdirk->v_rtol); + //if (sdirk->v_atol) free(sdirk->v_atol); + + return SDIRK_SUCCESS; +} + +int sdirk_init (__global sdirk_t *sdirk, double t0, const double t_stop) +{ + sdirk->t_stop = t_stop; + + sdirk->h_min = 0.0; + sdirk->h_max = 0.0; + + const double t_dist = sdirk->t_stop - t0; + sdirk->t_round = t_dist * sdirk_uround(); + + if (t_dist < (sdirk->t_round * 2.0)) + { + //fprintf(stderr, "error: tdist < 2.0 * tround %e\n", tdist); + return SDIRK_TDIST_TOO_SMALL; + } + + if (sdirk->h_min < sdirk->t_round) sdirk->h_min = sdirk->t_round * 100.0; + if (sdirk->h_max < sdirk->t_round) sdirk->h_max = t_dist / (double)sdirk->min_iters; + + //sdirk->NewtonThetaMin = 0.001; + //sdirk->NewtonTolerance = 0.03; + + return SDIRK_SUCCESS; + + // Estimate the initial step size ... + //if (sdirk->h < sdirk->h_min) + // ierr = sdirk_hin (sdirk, t, t_stop, &sdirk->h, y, func, user_data); + + //printf("hin = %e %e\n", t_stop, sdirk->h); + + //return ierr; +} +void sdirk_fdjac (__global const sdirk_t *sdirk, const double tcur, const double hcur, __global double *y, __global double *fy, __global double *Jy, SDIRK_Function_t func, __private void *user_data) +{ + const int neq = sdirk->neq; + + // Norm of fy(t) ... + double fnorm = sdirk_wnorm( sdirk, fy, y ); + + // Safety factors ... + const double sround = sqrt( sdirk_uround() ); + double r0 = (1000. * sdirk_uround() * neq) * (hcur * fnorm); + if (r0 == 0.) r0 = 1.; + + // Build each column vector ... + for (int j = 0; j < neq; ++j) + { + const double ysav = y[__getIndex(j)]; + const double ewtj = sdirk_getewt(sdirk, j, y); + const double dely = fmax( sround * fabs(ysav), r0 / ewtj ); + y[__getIndex(j)] += dely; + + __global double *jcol = &Jy[__getIndex(j*neq)]; + + //func (neq, tcur, y, jcol, user_data); + cklib_callback (neq, tcur, y, jcol, user_data); + + const double delyi = 1. / dely; + for (int i = 0; i < neq; ++i) + jcol[__getIndex(i)] = (jcol[__getIndex(i)] - fy[__getIndex(i)]) * delyi; + + y[__getIndex(j)] = ysav; + } +} + +int sdirk_solve (__global const sdirk_t *sdirk, double *tcur, double *hcur, __private sdirk_counters_t *counters, __global double y[], __global int iwk[], __global double rwk[], SDIRK_Function_t func, SDIRK_Jacobian_t jac, __private void *user_data) +{ + int ierr = SDIRK_SUCCESS; + + #define nst (counters->nst) + #define nfe (counters->nfe) + #define nje (counters->nje) + #define nlu (counters->nlu) + #define nni (counters->nni) + #define iter (counters->niters) + #define h (*hcur) + #define t (*tcur) + #define neq (sdirk->neq) + #define InterpolateNewton (0) // Start at zero (0) or interpolate a starting guess (1) + #define MaxNewtonIterations (8) // Max number of newton iterations + #define NewtonThetaMin (0.005) // Minimum convergence rate for the Newton Iteration (0.001) + #define NewtonThetaMax (0.999) // Maximum residual drop acceptable + #define NewtonTolerance (0.03) // Convergence criteria + #define Qmax (1.2) // Max h-adaption to recycle M + #define Qmin (1.) // Min "" + + //printf("h = %e %e %e %f\n", h, sdirk->h_min, sdirk->h_max, y[__getIndex(neq-1)]); + // Estimate the initial step size ... + if (h < sdirk->h_min) + { + ierr = sdirk_hin (sdirk, t, hcur, y, rwk, func, user_data); + if (ierr != SDIRK_SUCCESS) + return ierr; + } + //printf("hin = %e %e %e %f\n", h, sdirk->h_min, sdirk->h_max, y[__getIndex(neq-1)]); + + // Zero the counters ... + nst = 0; + nfe = 0; + nlu = 0; + nje = 0; + nni = 0; + iter = 0; + + // Set the work arrays ... + __global double *fy = rwk; + __global double *del = fy + __getIndex(neq); + __global double *Jy = del + __getIndex(neq); + __global double *M = Jy + __getIndex(neq*neq); + __global double *z = M + __getIndex(neq*neq); + __global double *g = z + __getIndex(neq*sdirk->numStages); + __global double *yerr = del; + //__global double *ewt = &Jy[neq*neq]; + + int ComputeJ = 1; + int ComputeM = 1; + + while (fabs(t - sdirk->t_stop) > sdirk->t_round) + { + // Set the error weight array. + //sdirk_setewt (sdirk, y, ewt); + + // Construct the Iteration matrix ... if needed. + if (ComputeM) + { + // Compute the Jacobian matrix or recycle an old one. + if (ComputeJ) + { + //if (jac == NULL) + { + // Compute the RHS ... the fd algorithm expects it. + //func (neq, t, y, fy, user_data); + cklib_callback (neq, t, y, fy, user_data); + nfe++; + + sdirk_fdjac (sdirk, t, h, y, fy, Jy, func, user_data); + nfe += neq; + } + //else + //{ + // jac (neq, t, y, Jy, user_data); + //} + + nje++; + } + + // Compute M := 1/(gamma*h) - J + const double one_hgamma = 1.0 / (h * sdirk->gamma); + + for (int j = 0; j < neq; ++j) + { + __global double *Mcol = &M[__getIndex(j*neq)]; + __global double *Jcol = &Jy[__getIndex(j*neq)]; + for (int i = 0; i < neq; ++i) + Mcol[__getIndex(i)] = -Jcol[__getIndex(i)]; + + Mcol[__getIndex(j)] += one_hgamma; + } + + // Factorization M + sdirk_ludec(neq, M, iwk); + nlu++; + } + + int Accepted; + double HScalingFactor; + double NewtonTheta = NewtonThetaMin; + + for (int s = 0; s < sdirk->numStages; s++) + { + // Initial the RK stage vectors Z_i and G. + __global double *z_s = &z[__getIndex(s*neq)]; + sdirk_dzero (neq, z_s); + sdirk_dzero (neq, g); + + if (s) + { + for (int j = 0; j < s; ++j) + { + // G = \Sum_j Theta_i,j*Z_j = h * \Sum_j A_i,j*F(Z_j) + __global double *z_j = &z[__getIndex(j*neq)]; + sdirk_daxpy (neq, Theta_(s,j), z_j, g); + + // Z_i = \Sum_j Alpha(i,j)*Z_j + if (InterpolateNewton) + sdirk_daxpy (neq, Alpha_(s,j), z_j, z_s); + } + } + + // Solve the non-linear problem with the Newton-Raphson method. + Accepted = 0; + HScalingFactor = 0.8; + NewtonTheta = NewtonThetaMin; + double NewtonResidual; + + for (int NewtonIter = 0; NewtonIter < MaxNewtonIterations && !(Accepted); NewtonIter++, nni++) + { + // 1) Build the RHS of the root equation: F := G + (h*gamma)*f(y+Z_s) - Z_s + for (int k = 0; k < neq; ++k) + del[__getIndex(k)] = y[__getIndex(k)] + z_s[__getIndex(k)]; + + //func (neq, t, ynew, fy, user_data); + cklib_callback (neq, t, del, fy, user_data); + nfe++; + + const double hgamma = h*sdirk->gamma; + for (int k = 0; k < neq; ++k) + del[__getIndex(k)] = g[__getIndex(k)] + hgamma * fy[__getIndex(k)] - z_s[__getIndex(k)]; + //del[__getIndex(k)] = g[__getIndex(k)] - z_s[__getIndex(k)] + hgamma * fy[__getIndex(k)]; + + // 2) Solve the linear problem: M*delz = (1/hgamma)F ... so scale F first. + sdirk_dscal (neq, 1.0/hgamma, del); + sdirk_lusol (neq, M, iwk, del); + + // 3) Check the convergence and convergence rate + // 3.1) Compute the norm of the correction. + double dnorm = sdirk_wnorm (sdirk, del, y); + // 3.2) If not the first iteration, estimate the rate. + if (NewtonIter > 1) + { + NewtonTheta = dnorm / NewtonResidual; + if (NewtonTheta < NewtonThetaMax) + { + double ConvergenceRate = NewtonTheta / (1.0 - NewtonTheta); + Accepted = (ConvergenceRate * dnorm < NewtonTolerance); + //printf("miter=%d, norm=%e, rate=%f\n", NewtonIter, dnorm, ConvergenceRate); + + // Predict the error after the maximum # of iterations. + double PredictedError = dnorm * pow(NewtonTheta, (MaxNewtonIterations-NewtonIter)/(1.0-NewtonTheta)); + if (PredictedError > NewtonTolerance) + { + // Error is probably too large, shrink h and try again. + double QNewton = fmin(10.0, PredictedError / NewtonTolerance); + HScalingFactor = 0.9 * pow( QNewton, -1.0 / (1.0 + MaxNewtonIterations - NewtonIter)); + fprintf(stderr,"PredictedError > NewtonTolerance %e %f %f %d %d %d %d\n", h, HScalingFactor, PredictedError, nst, iter, s, NewtonIter); + break; + } + } + else + { + fprintf(stderr,"NewtonTheta >= NewtonThetaMax %e %e %d %d %d %d\n", h, NewtonTheta, nst, iter, s, NewtonIter); + break; + } + } + + // Save the residual norm for the next iteration. + NewtonResidual = dnorm; + + // 4) Update the solution: Z_s <- Z_s + delta + sdirk_daxpy (neq, 1.0, del, z_s); + } + + if (!Accepted) + { + //printf("failed to converge %d %d.\n", iter, s); + ComputeJ = 0; // Jacobian is still valid + ComputeM = 1; // M is invalid since h will change (perhaps) drastically. + break; + //return 0; + } + + } // ... stages + + if (Accepted) + { + // Compute the error estimation of the trial solution. + sdirk_dzero (neq, yerr); + for (int j = 0; j < sdirk->numStages; ++j) + { + __global double *z_j = &z[__getIndex(j*neq)]; + if (sdirk->E[j] != 0.0) + sdirk_daxpy (neq, sdirk->E[j], z_j, yerr); + } + + //const double hgamma = h*sdirk->gamma; + //sdirk_dscal (neq, 1.0/hgamma, yerr); + //sdirk_lusol (neq, M, iwk, yerr); + + double herr = fmax(1.0e-20, sdirk_wnorm (sdirk, yerr, y)); + + // Is there error acceptable? + //int accept = (herr <= 1.0) || (h <= sdirk->h_min); + //if (accept) + Accepted = (herr <= 1.0) || (h <= sdirk->h_min); + if (Accepted) + { + // If stiffly-accurate, Z_s with s := numStages, is the solution. + // Else, sum the stage solutions: y_n+1 <- y_n + \Sum_j D_j * Z_j + for (int j = 0; j < sdirk->numStages; ++j) + { + __global double *z_j = &z[__getIndex(j*neq)]; + if (sdirk->D[j] != 0.0) + sdirk_daxpy (neq, sdirk->D[j], z_j, y); + } + + t += h; + nst++; + } + + HScalingFactor = 0.9 * pow( 1.0 / herr, (1.0 / sdirk->ELO)); + + // Reuse the Jacobian if the Newton Solver is converging fast enough. + ComputeJ = (NewtonTheta > NewtonThetaMin); + + // Don't refine if it's not a big step and we could reuse the M matrix. + int recycle_M = !(ComputeJ) && (HScalingFactor >= Qmin && HScalingFactor <= Qmax); + if (recycle_M) + { + ComputeM = 0; + HScalingFactor = 1.0; + } + else + ComputeM = 1; + } + + // Restrict the rate of change in dt + HScalingFactor = fmax( HScalingFactor, 1.0 / sdirk->adaption_limit); + HScalingFactor = fmin( HScalingFactor, sdirk->adaption_limit); + + if (iter % 10 == 0) + printf("iter = %d: passed=%d ... t = %e, HScalingFactor = %f %f %e\n", iter, (Accepted ? (h <= sdirk->h_min ? -1 : 1) : 0), t, HScalingFactor, y[__getIndex(neq-1)], h); + + // Apply grow/shrink factor for next step. + h *= HScalingFactor; + + // Limit based on the upper/lower bounds + h = fmin(h, sdirk->h_max); + h = fmax(h, sdirk->h_min); + + // Stretch the final step if we're really close and we didn't just fail ... + //if (herr <= 1.0 && fabs((t + h) - sdirk->t_stop) < sdirk->h_min) + if (Accepted && fabs((t + h) - sdirk->t_stop) < sdirk->h_min) + { + h = sdirk->t_stop - t; + //fprintf(stderr,"fabs((t + h) - sdirk->t_stop) < sdirk->h_min: %d %d %e\n", nst, iter, h); + ComputeM = 1; + } + + // Don't overshoot the final time ... + if (t + h > sdirk->t_stop) + { + //fprintf(stderr,"t + h > sdirk->t_stop: %d %d %e %e\n", nst, iter, h, sdirk->t_stop - t); + h = sdirk->t_stop - t; + ComputeM = 1; + } + + ++iter; + if (sdirk->max_iters && iter > sdirk->max_iters) { + ierr = SDIRK_TOO_MUCH_WORK; + //printf("(iter > max_iters)\n"); + break; + } + } + + printf("nst=%d nit=%d nfe=%d nje=%d nlu=%d nni=%d (%4.1f, %3.1f)\n", nst, iter, nfe, nje, nlu, nni, (double)(nfe-nje*(neq+1)) / nst, (double)nni / (nst*sdirk->numStages)); + + return ierr; + + #undef nst + #undef nfe + #undef nje + #undef nlu + #undef nni + #undef iter + #undef h + #undef t + #undef neq + #undef InterpolateNewton + #undef MaxNewtonIterations + #undef Qmax + #undef Qmin + #undef NewtonThetaMin + #undef NewtonThetaMax + #undef NewtonTolerance +} + +#undef __matrix_index +#undef A_ +#undef Theta_ +#undef Alpha_ diff --git a/opencl/sdirk.h b/opencl/sdirk.h new file mode 100644 index 0000000..e96e8d2 --- /dev/null +++ b/opencl/sdirk.h @@ -0,0 +1,88 @@ +#ifndef __sdirk_h +#define __sdirk_h + +#include +#include + +#ifdef __cplusplus +extern "C" +{ +#endif + +typedef enum { S4a } sdirk_solverTags; +enum { sdirk_maxStages = 5 }; + +typedef struct +{ + int neq; + + int itol; + double s_rtol, s_atol; + //double v_rtol[__sdirk_max_neq], v_atol[__sdirk_max_neq]; + + int max_iters, min_iters; + + double adaption_limit; + + double h_min, h_max; + double t_round; + double t_stop; + + sdirk_solverTags solverTag; + int numStages; + int ELO; + double A[sdirk_maxStages][sdirk_maxStages]; + double B[sdirk_maxStages]; + double Bhat[sdirk_maxStages]; + double C[sdirk_maxStages]; + double D[sdirk_maxStages]; + double E[sdirk_maxStages]; + double Theta[sdirk_maxStages][sdirk_maxStages]; + double Alpha[sdirk_maxStages][sdirk_maxStages]; + double gamma; + + //double NewtonThetaMin; // Minimum convergence rate for the Newton Iteration (0.001) + //double NewtonTolerance; // Convergence criteria (0.03 +} +sdirk_t; + +typedef struct +{ + int niters; + int nst; + int nfe; + int nje; + int nlu; + int nni; +} +sdirk_counters_t; + +#if defined(__OPENCL_VERSION__) +typedef void* SDIRK_Function_t; +typedef void* SDIRK_Jacobian_t; +#else +typedef int (*SDIRK_Function_t)(int neq, double tcur, double *y, double *fy, void *user_data); +typedef int (*SDIRK_Jacobian_t)(int neq, double tcur, double *y, double *Jy, void *user_data); +#endif + +int sdirk_create (__global sdirk_t *sdirk, const int neq, sdirk_solverTags solver_tag); +int sdirk_lenrwk (__global const sdirk_t *sdirk); +int sdirk_leniwk (__global const sdirk_t *sdirk); +int sdirk_destroy (__global sdirk_t *sdirk); +int sdirk_init (__global sdirk_t *sdirk, const double t0, const double t_stop); + +//int sdirk_callback (int neq, double tcur, __global double *y, __global double *ydot, __private void *user_data); + +int sdirk_solve (__global const sdirk_t *sdirk, double *tcur, double *hcur, __private sdirk_counters_t *counters, __global double y[], __global int iwk[], __global double rwk[], SDIRK_Function_t func, SDIRK_Jacobian_t jac, __private void *user_data); + +#define SDIRK_SUCCESS (0) +#define SDIRK_ERROR (-1) +#define SDIRK_TOO_MUCH_WORK (-11) +#define SDIRK_TDIST_TOO_SMALL (-12) +#define SDIRK_HIN_MAX_ITERS (-13) + +#ifdef __cplusplus +} +#endif + +#endif diff --git a/opencl/test_ck.cxx b/opencl/test_ck.cxx index 4c3abd3..661bd3a 100644 --- a/opencl/test_ck.cxx +++ b/opencl/test_ck.cxx @@ -23,6 +23,7 @@ #include #include #include +#include #if defined(__ENABLE_OPENCL) && (__ENABLE_OPENCL != 0) extern "C" { @@ -551,7 +552,9 @@ int cv_driver (int neq, ValueType u_in[], const _T& t_stop, Solver &solver, Func if (i == nsteps-1) t_next = t_stop; double _t0 = WallClock(); - solver.solve(t, t_next, u, func); + //const int itask = CV_NORMAL; + const int itask = CV_ONE_STEP; + solver.solve(t, t_next, u, func, itask); if (nsteps > 1) { @@ -596,7 +599,7 @@ int main (int argc, char* argv[]) std::string ckname("ck.bin"); - typedef enum { None, RK, ROS, CV } solverTag_t; + typedef enum { None, RK, ROS, SDIRK, CV } solverTag_t; int num_problems = 1; //int use_rk = 0; @@ -682,20 +685,18 @@ int main (int argc, char* argv[]) } else if (strcmp(argv[index], "-ros") == 0) { - //index++; - //use_ros = 1; solver_tag = ROS; } else if (strcmp(argv[index], "-rk") == 0) { - //index++; - //use_rk = 1; solver_tag = RK; } + else if (strcmp(argv[index], "-sdirk") == 0) + { + solver_tag = SDIRK; + } else if (strcmp(argv[index], "-cv") == 0) { - //index++; - //use_cv = 1; solver_tag = CV; } } @@ -1140,6 +1141,40 @@ int main (int argc, char* argv[]) if (problem_id % write_stride == 0) printf("%d: %d %d %f\n", problem_id, counters_.nst, counters_.niters, u[neq-1]); } + else if (solver_tag == SDIRK) + { + sdirk_t sdirk_obj; + sdirk_counters_t counters_; + double t_ = 0, h_ = 0; + sdirk_create (&sdirk_obj, neq, S4a); + + int _lrwk = sdirk_lenrwk (&sdirk_obj); + int _liwk = sdirk_leniwk (&sdirk_obj); + if (_rwk.size() != _lrwk) _rwk.resize(_lrwk); + if (_iwk.size() != _liwk) _iwk.resize(_liwk); + + sdirk_init (&sdirk_obj, t_, t_stop); + +#if defined(__ENABLE_TCHEM) + if (TChem::enableJacobian_) + { + sdirk_solve (&sdirk_obj, &t_, &h_, &counters_, &u[0], &_iwk[0], &_rwk[0], TChem::rhs, TChem::jac, NULL); + } + else +#endif + { + sdirk_solve (&sdirk_obj, &t_, &h_, &counters_, &u[0], &_iwk[0], &_rwk[0], NULL, NULL, &cklib_func); + } + + nst_ += counters_.nst; + nit_ += counters_.niters; + + sdirk_destroy(&sdirk_obj); + + int write_stride = std::max(1,num_problems / 16); + if (problem_id % write_stride == 0) + printf("%d: %d %d %f\n", problem_id, counters_.nst, counters_.niters, u[neq-1]); + } ysum += u[neq-1]; From 9a1a7025b987f0db47c5db8b6fa21b9ae938d4c9 Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Fri, 25 Aug 2017 12:42:41 -0700 Subject: [PATCH 3/5] Added the SDIRK integrator and a CSV reader for the profile inputs. --- opencl/inputs/gri_premix_profile.csv | 1602 ++++++++++++++++++++++++++ opencl/ros.c | 4 +- opencl/sdirk.c | 6 +- opencl/test_ck.cxx | 149 ++- 4 files changed, 1721 insertions(+), 40 deletions(-) create mode 100644 opencl/inputs/gri_premix_profile.csv diff --git a/opencl/inputs/gri_premix_profile.csv b/opencl/inputs/gri_premix_profile.csv new file mode 100644 index 0000000..a35246b --- /dev/null +++ b/opencl/inputs/gri_premix_profile.csv @@ -0,0 +1,1602 @@ +1601, 53 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(h <= ros->h_min ? -1 : 1) : 0), t, fact, y[__getIndex(neq-1)], h); + if (iter % 10 == 0 && 0) + printf("iter = %d: passed=%d ... t = %e, fact = %f %f %e\n", iter, (accept ? (h <= ros->h_min ? -1 : 1) : 0), t, fact, y[__getIndex(neq-1)], h); // Apply grow/shrink factor for next step. h = h * fact; diff --git a/opencl/sdirk.c b/opencl/sdirk.c index a4330ab..7f63bc1 100644 --- a/opencl/sdirk.c +++ b/opencl/sdirk.c @@ -878,7 +878,7 @@ int sdirk_solve (__global const sdirk_t *sdirk, double *tcur, double *hcur, __pr } else { - fprintf(stderr,"NewtonTheta >= NewtonThetaMax %e %e %d %d %d %d\n", h, NewtonTheta, nst, iter, s, NewtonIter); + //fprintf(stderr,"NewtonTheta >= NewtonThetaMax %e %e %d %d %d %d\n", h, NewtonTheta, nst, iter, s, NewtonIter); break; } } @@ -957,7 +957,7 @@ int sdirk_solve (__global const sdirk_t *sdirk, double *tcur, double *hcur, __pr HScalingFactor = fmax( HScalingFactor, 1.0 / sdirk->adaption_limit); HScalingFactor = fmin( HScalingFactor, sdirk->adaption_limit); - if (iter % 10 == 0) + if (iter % 10 == 0 && 0) printf("iter = %d: passed=%d ... t = %e, HScalingFactor = %f %f %e\n", iter, (Accepted ? (h <= sdirk->h_min ? -1 : 1) : 0), t, HScalingFactor, y[__getIndex(neq-1)], h); // Apply grow/shrink factor for next step. @@ -992,7 +992,7 @@ int sdirk_solve (__global const sdirk_t *sdirk, double *tcur, double *hcur, __pr } } - printf("nst=%d nit=%d nfe=%d nje=%d nlu=%d nni=%d (%4.1f, %3.1f)\n", nst, iter, nfe, nje, nlu, nni, (double)(nfe-nje*(neq+1)) / nst, (double)nni / (nst*sdirk->numStages)); + //printf("nst=%d nit=%d nfe=%d nje=%d nlu=%d nni=%d (%4.1f, %3.1f)\n", nst, iter, nfe, nje, nlu, nni, (double)(nfe-nje*(neq+1)) / nst, (double)nni / (nst*sdirk->numStages)); return ierr; diff --git a/opencl/test_ck.cxx b/opencl/test_ck.cxx index 661bd3a..92c239c 100644 --- a/opencl/test_ck.cxx +++ b/opencl/test_ck.cxx @@ -6,6 +6,8 @@ #include #include +#include +#include #include #ifdef DEBUG @@ -611,6 +613,7 @@ int main (int argc, char* argv[]) int cl_iters = 1; int write_data = 0; int read_data = 0; + int read_csv = 0; char *read_file = NULL; int omp_chunk_size = 1; bool nohost = false; @@ -914,48 +917,122 @@ int main (int argc, char* argv[]) // Load problem data from a file. if (read_data) { - FILE *data_in = fopen(read_file,"r"); - if (data_in == NULL) + printf("read_csv= %d\n", read_csv); + const int neq = ck.n_species + 1; + int np = -1; + + // ASCII CSV path. + if (read_csv) { - fprintf(stderr,"error opening data input file %s\n", read_file); - return 2; - } + // First, load all of the file into a list of strings for each line. + std::vector > file_data; + std::ifstream infile( read_file ); - int np; - fread(&np, sizeof(int), 1, data_in); + while (infile) + { + std::string s; + if (!std::getline( infile, s )) break; - double dt; - fread(&dt, sizeof(double), 1, data_in); + //std::cout << "line: " << s << std::endl; - //if (np < num_problems) - // num_problems = np; + std::istringstream ss( s ); + std::vector record; - printf("num_problems (in) = %d %d\n", num_problems, np); - printf("dt = %e\n", dt); - //t_stop = dt; - printf("t_stop = %e\n", t_stop); + while (ss) + { + std::string s; + if (!std::getline( ss, s, ',' )) break; + record.push_back( s ); + //std::cout << s<< std::endl; + //size_t pos = 0; + //while (s[pos] == ' ') pos++; + //record.push_back( std::string(s, pos, std::string::npos) ); + } - const int neq = ck.n_species + 1; + file_data.push_back( record ); + } + if (!infile.eof()) + { + std::cerr << "Fooey!\n"; + return -1; + } - //for (int i = 0; i < num_problems; ++i) - for (int i = 0; i < std::min(np, num_problems); ++i) - { - double x_, v_, T_, p_; - VectorType yk_(ck.n_species); - fread(&x_, sizeof(double), 1, data_in); - fread(&v_, sizeof(double), 1, data_in); - fread(&T_, sizeof(double), 1, data_in); - fread(&p_, sizeof(double), 1, data_in); - fread(yk_.getPointer(), sizeof(double), ck.n_species, data_in); - - memcpy( &u_in[i*neq], yk_.getPointer(), sizeof(double)*ck.n_species); - u_in[i*neq+ck.n_species] = T_; - //printf("%d %f\n", i, T_); + np = atoi( file_data[0][0].c_str() ); + int nsp = atoi( file_data[0][1].c_str() ); + if (nsp != ck.n_species) + { + fprintf(stderr,"Input profile file error: # species not correct %d %d\n", nsp, ck.n_species); + return -1; + } + + printf("num_problems (in) = %d %d\n", num_problems, np); + + //if (np < num_problems) + // num_problems = np; + + //t_stop = dt; + + for (int i = 0; i < std::min(np, num_problems); ++i) + { + double x_, v_ = 0, T_, p_; + VectorType yk_(ck.n_species); + + x_ = strtod( file_data[i+1][0].c_str(), NULL ); + T_ = strtod( file_data[i+1][1].c_str(), NULL ); + p_ = strtod( file_data[i+1][2].c_str(), NULL ); + + for (int k = 0; k < ck.n_species; ++k) + yk_[k] = strtod( file_data[i+1][k+3].c_str(), NULL ); + + memcpy( &u_in[i*neq], yk_.getPointer(), sizeof(double)*ck.n_species); + u_in[i*neq+ck.n_species] = T_; + //printf("%d %f\n", i, T_); + } } + // Binary path. + else + { + FILE *data_in = fopen(read_file,"r"); + if (data_in == NULL) + { + fprintf(stderr,"error opening data input file %s\n", read_file); + return 2; + } + + fread(&np, sizeof(int), 1, data_in); - fclose(data_in); + printf("num_problems (in) = %d %d\n", num_problems, np); - printf("np (after) = %d\n", np); + //if (np < num_problems) + // num_problems = np; + + double dt; + fread(&dt, sizeof(double), 1, data_in); + printf("dt = %e\n", dt); + + //for (int i = 0; i < num_problems; ++i) + for (int i = 0; i < std::min(np, num_problems); ++i) + { + double x_, v_, T_, p_; + VectorType yk_(ck.n_species); + + fread(&x_, sizeof(double), 1, data_in); + fread(&v_, sizeof(double), 1, data_in); + fread(&T_, sizeof(double), 1, data_in); + fread(&p_, sizeof(double), 1, data_in); + fread(yk_.getPointer(), sizeof(double), ck.n_species, data_in); + + memcpy( &u_in[i*neq], yk_.getPointer(), sizeof(double)*ck.n_species); + u_in[i*neq+ck.n_species] = T_; + //printf("%d %f\n", i, T_); + } + + fclose(data_in); + } + + printf("t_stop = %e\n", t_stop); + //printf("np (after) = %d\n", np); + //return 0; /* Now, fill in the rest of the slots */ if (np < num_problems) @@ -1044,6 +1121,8 @@ int main (int argc, char* argv[]) for (int k = 0; k < neq; ++k) u[k] = u_in[problem_id * neq + k]; + double To = u[neq-1]; + //u[neq-1] = T0; user_data.pres = p; @@ -1058,7 +1137,7 @@ int main (int argc, char* argv[]) int write_stride = std::max(1,num_problems / 16); if (problem_id % write_stride == 0) - printf("%d: %d %d %f\n", problem_id, cv_cklib_obj.nst, cv_cklib_obj.nfe, u[neq-1]); + printf("%d: %d %d %f %f\n", problem_id, cv_cklib_obj.nst, cv_cklib_obj.nfe, u[neq-1], To); #else std::cerr << "recompile with -DUSE_SUNDIALS" << std::endl; #endif @@ -1139,7 +1218,7 @@ int main (int argc, char* argv[]) int write_stride = std::max(1,num_problems / 16); if (problem_id % write_stride == 0) - printf("%d: %d %d %f\n", problem_id, counters_.nst, counters_.niters, u[neq-1]); + printf("%d: %d %d %f %f\n", problem_id, counters_.nst, counters_.niters, u[neq-1], To); } else if (solver_tag == SDIRK) { @@ -1173,7 +1252,7 @@ int main (int argc, char* argv[]) int write_stride = std::max(1,num_problems / 16); if (problem_id % write_stride == 0) - printf("%d: %d %d %f\n", problem_id, counters_.nst, counters_.niters, u[neq-1]); + printf("%d: %d %d %f %f\n", problem_id, counters_.nst, counters_.niters, u[neq-1], To); } ysum += u[neq-1]; From 74e194c3306eae3fd18cf594ec9e24a8311697db Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Sat, 26 Aug 2017 09:42:43 -0700 Subject: [PATCH 4/5] Made CSV file format the default. --- opencl/test_ck.cxx | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/opencl/test_ck.cxx b/opencl/test_ck.cxx index 92c239c..42c6f21 100644 --- a/opencl/test_ck.cxx +++ b/opencl/test_ck.cxx @@ -613,7 +613,7 @@ int main (int argc, char* argv[]) int cl_iters = 1; int write_data = 0; int read_data = 0; - int read_csv = 0; + int read_csv = 1; char *read_file = NULL; int omp_chunk_size = 1; bool nohost = false; @@ -682,6 +682,10 @@ int main (int argc, char* argv[]) read_file = argv[index]; read_data = 1; } + else if (strcmp(argv[index], "-csv") == 0) + { + read_csv = 1; + } else if (strcmp(argv[index], "-nohost") == 0) { nohost = true; From 56231c0a287f52f3cebdb510bcb2f50bc0610e43 Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Fri, 1 Sep 2017 13:29:24 -0700 Subject: [PATCH 5/5] Added option to read the original binary format of the profile data, too. --- opencl/test_ck.cxx | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/opencl/test_ck.cxx b/opencl/test_ck.cxx index 42c6f21..cf05316 100644 --- a/opencl/test_ck.cxx +++ b/opencl/test_ck.cxx @@ -682,6 +682,10 @@ int main (int argc, char* argv[]) read_file = argv[index]; read_data = 1; } + else if (strcmp(argv[index], "-binary") == 0) + { + read_csv = 0; + } else if (strcmp(argv[index], "-csv") == 0) { read_csv = 1;