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Solve interface #238

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Solve interface #238

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joachimbrand
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@joachimbrand joachimbrand commented Jan 19, 2024 •
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Utilise the solve interface from CommonSolve.jl and deprecate lomc!.

  • A new type FCIQMCProblem defines the problem an can be passed into init or solve.
  • A new type FCIQMCIterator is constructed by init and contains a QMCState, a Report, a DataFrame and a name for display in progress bars.
  • solve takes an FCIQMCIterator as input and returns a (::DataFrame, ::QMCState) tuple.

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Pull Request Test Coverage Report for Build 7583953855

  • 0 of 0 changed or added relevant lines in 0 files are covered.
  • No unchanged relevant lines lost coverage.
  • Overall coverage decreased (-0.4%) to 94.612%
Totals Coverage Status
Change from base Build 7579400004: -0.4%
Covered Lines: 5953
Relevant Lines: 6292
💛 - Coveralls

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Benchmark result

Judge result

Benchmark Report for /home/runner/work/Rimu.jl/Rimu.jl

Job Properties

  • Time of benchmarks:
  • Target: 19 Jan 2024 - 13:01
  • Baseline: 19 Jan 2024 - 13:12
  • Package commits:
  • Target: bb4143
  • Baseline: 1da999
  • Julia commits:
  • Target: 312098
  • Baseline: 312098
  • Julia command flags:
  • Target: None
  • Baseline: None
  • Environment variables:
  • Target: None
  • Baseline: None

Results

A ratio greater than 1.0 denotes a possible regression (marked with ❌), while a ratio less
than 1.0 denotes a possible improvement (marked with ✅). Only significant results - results
that indicate possible regressions or improvements - are shown below (thus, an empty table means that all
benchmark results remained invariant between builds).

ID time ratio memory ratio
["Rimu", "FCIQMC", "(10, 20) Mom space with projected energy and initiator"] 0.99 (5%) 0.94 (1%) ✅
["Rimu", "FCIQMC", "(4+1, 11) 2C Mom space with G2Correlators"] 1.00 (5%) 1.02 (1%) ❌

Benchmark Group List

Here's a list of all the benchmark groups executed by this job:

  • ["Rimu", "Exact", "Diagonalization"]
  • ["Rimu", "Exact", "Multiplication"]
  • ["Rimu", "FCIQMC"]

Julia versioninfo

Target

Julia Version 1.10.0
Commit 3120989f39b (2023-12-25 18:01 UTC)
Build Info:
 Official https://julialang.org/ release
Platform Info:
 OS: Linux (x86_64-linux-gnu)
 Ubuntu 22.04.3 LTS
 uname: Linux 6.2.0-1018-azure #18~22.04.1-Ubuntu SMP Tue Nov 21 19:25:02 UTC 2023 x86_64 x86_64
 CPU: AMD EPYC 7763 64-Core Processor: 
 speed user nice sys idle irq
 #1 2592 MHz 2033 s 0 s 172 s 8963 s 0 s
 #2 2588 MHz 2730 s 0 s 177 s 8268 s 0 s
 #3 3231 MHz 2946 s 0 s 174 s 8042 s 0 s
 #4 3244 MHz 2256 s 0 s 169 s 8736 s 0 s
 Memory: 15.60690689086914 GB (13914.67578125 MB free)
 Uptime: 1121.0 sec
 Load Avg: 1.07 1.08 0.79
 WORD_SIZE: 64
 LIBM: libopenlibm
 LLVM: libLLVM-15.0.7 (ORCJIT, znver3)
 Threads: 1 on 4 virtual cores

Baseline

Julia Version 1.10.0
Commit 3120989f39b (2023-12-25 18:01 UTC)
Build Info:
 Official https://julialang.org/ release
Platform Info:
 OS: Linux (x86_64-linux-gnu)
 Ubuntu 22.04.3 LTS
 uname: Linux 6.2.0-1018-azure #18~22.04.1-Ubuntu SMP Tue Nov 21 19:25:02 UTC 2023 x86_64 x86_64
 CPU: AMD EPYC 7763 64-Core Processor: 
 speed user nice sys idle irq
 #1 3236 MHz 4012 s 0 s 206 s 13134 s 0 s
 #2 3243 MHz 4477 s 0 s 213 s 12667 s 0 s
 #3 2621 MHz 4614 s 0 s 208 s 12524 s 0 s
 #4 2592 MHz 3065 s 0 s 217 s 14059 s 0 s
 Memory: 15.60690689086914 GB (13895.7421875 MB free)
 Uptime: 1740.34 sec
 Load Avg: 1.05 1.05 0.94
 WORD_SIZE: 64
 LIBM: libopenlibm
 LLVM: libLLVM-15.0.7 (ORCJIT, znver3)
 Threads: 1 on 4 virtual cores

Target result

Benchmark Report for /home/runner/work/Rimu.jl/Rimu.jl

Job Properties

  • Time of benchmark: 19 Jan 2024 - 13:1
  • Package commit: bb4143
  • Julia commit: 312098
  • Julia command flags: None
  • Environment variables: None

Results

Below is a table of this job's results, obtained by running the benchmarks.
The values listed in the ID column have the structure [parent_group, child_group, ..., key], and can be used to
index into the BaseBenchmarks suite to retrieve the corresponding benchmarks.
The percentages accompanying time and memory values in the below table are noise tolerances. The "true"
time/memory value for a given benchmark is expected to fall within this percentage of the reported value.
An empty cell means that the value was zero.

ID time GC time memory allocations
["Rimu", "Exact", "Diagonalization", "2D Hubbard"] 1.819 s (5%) 1.578 ms 93.86 MiB (1%) 28374
["Rimu", "Exact", "Diagonalization", "Bose-Hubbard in momentum space"] 17.462 s (5%) 17.534 ms 367.26 MiB (1%) 2045143
["Rimu", "Exact", "Multiplication", "Momentum space"] 814.002 ms (5%) 10.92 MiB (1%) 253
["Rimu", "Exact", "Multiplication", "Transcorrelated"] 2.789 s (5%) 1.88 MiB (1%) 257
["Rimu", "FCIQMC", "(10, 20) Mom space with projected energy and initiator"] 26.368 s (5%) 16.848 ms 62.70 MiB (1%) 2069441
["Rimu", "FCIQMC", "(4+1, 11) 2C Mom space with G2Correlators"] 25.321 s (5%) 34.33 MiB (1%) 899167
["Rimu", "FCIQMC", "(50, 50) Real space"] 22.003 s (5%) 30.05 MiB (1%) 157880

Benchmark Group List

Here's a list of all the benchmark groups executed by this job:

  • ["Rimu", "Exact", "Diagonalization"]
  • ["Rimu", "Exact", "Multiplication"]
  • ["Rimu", "FCIQMC"]

Julia versioninfo

Julia Version 1.10.0
Commit 3120989f39b (2023-12-25 18:01 UTC)
Build Info:
 Official https://julialang.org/ release
Platform Info:
 OS: Linux (x86_64-linux-gnu)
 Ubuntu 22.04.3 LTS
 uname: Linux 6.2.0-1018-azure #18~22.04.1-Ubuntu SMP Tue Nov 21 19:25:02 UTC 2023 x86_64 x86_64
 CPU: AMD EPYC 7763 64-Core Processor: 
 speed user nice sys idle irq
 #1 2592 MHz 2033 s 0 s 172 s 8963 s 0 s
 #2 2588 MHz 2730 s 0 s 177 s 8268 s 0 s
 #3 3231 MHz 2946 s 0 s 174 s 8042 s 0 s
 #4 3244 MHz 2256 s 0 s 169 s 8736 s 0 s
 Memory: 15.60690689086914 GB (13914.67578125 MB free)
 Uptime: 1121.0 sec
 Load Avg: 1.07 1.08 0.79
 WORD_SIZE: 64
 LIBM: libopenlibm
 LLVM: libLLVM-15.0.7 (ORCJIT, znver3)
 Threads: 1 on 4 virtual cores

Baseline result

Benchmark Report for /home/runner/work/Rimu.jl/Rimu.jl

Job Properties

  • Time of benchmark: 19 Jan 2024 - 13:12
  • Package commit: 1da999
  • Julia commit: 312098
  • Julia command flags: None
  • Environment variables: None

Results

Below is a table of this job's results, obtained by running the benchmarks.
The values listed in the ID column have the structure [parent_group, child_group, ..., key], and can be used to
index into the BaseBenchmarks suite to retrieve the corresponding benchmarks.
The percentages accompanying time and memory values in the below table are noise tolerances. The "true"
time/memory value for a given benchmark is expected to fall within this percentage of the reported value.
An empty cell means that the value was zero.

ID time GC time memory allocations
["Rimu", "Exact", "Diagonalization", "2D Hubbard"] 1.851 s (5%) 4.259 ms 93.86 MiB (1%) 28374
["Rimu", "Exact", "Diagonalization", "Bose-Hubbard in momentum space"] 17.453 s (5%) 16.184 ms 367.26 MiB (1%) 2045143
["Rimu", "Exact", "Multiplication", "Momentum space"] 816.264 ms (5%) 2.742 ms 10.92 MiB (1%) 253
["Rimu", "Exact", "Multiplication", "Transcorrelated"] 2.789 s (5%) 1.88 MiB (1%) 257
["Rimu", "FCIQMC", "(10, 20) Mom space with projected energy and initiator"] 26.633 s (5%) 9.675 ms 66.85 MiB (1%) 2013613
["Rimu", "FCIQMC", "(4+1, 11) 2C Mom space with G2Correlators"] 25.386 s (5%) 33.78 MiB (1%) 875160
["Rimu", "FCIQMC", "(50, 50) Real space"] 22.200 s (5%) 29.88 MiB (1%) 150876

Benchmark Group List

Here's a list of all the benchmark groups executed by this job:

  • ["Rimu", "Exact", "Diagonalization"]
  • ["Rimu", "Exact", "Multiplication"]
  • ["Rimu", "FCIQMC"]

Julia versioninfo

Julia Version 1.10.0
Commit 3120989f39b (2023-12-25 18:01 UTC)
Build Info:
 Official https://julialang.org/ release
Platform Info:
 OS: Linux (x86_64-linux-gnu)
 Ubuntu 22.04.3 LTS
 uname: Linux 6.2.0-1018-azure #18~22.04.1-Ubuntu SMP Tue Nov 21 19:25:02 UTC 2023 x86_64 x86_64
 CPU: AMD EPYC 7763 64-Core Processor: 
 speed user nice sys idle irq
 #1 3236 MHz 4012 s 0 s 206 s 13134 s 0 s
 #2 3243 MHz 4477 s 0 s 213 s 12667 s 0 s
 #3 2621 MHz 4614 s 0 s 208 s 12524 s 0 s
 #4 2592 MHz 3065 s 0 s 217 s 14059 s 0 s
 Memory: 15.60690689086914 GB (13895.7421875 MB free)
 Uptime: 1740.34 sec
 Load Avg: 1.05 1.05 0.94
 WORD_SIZE: 64
 LIBM: libopenlibm
 LLVM: libLLVM-15.0.7 (ORCJIT, znver3)
 Threads: 1 on 4 virtual cores

Runtime information

Runtime Info
BLAS #threads 2
BLAS.vendor() lbt
Sys.CPU_THREADS 4

lscpu output:

Architecture: x86_64
CPU op-mode(s): 32-bit, 64-bit
Address sizes: 48 bits physical, 48 bits virtual
Byte Order: Little Endian
CPU(s): 4
On-line CPU(s) list: 0-3
Vendor ID: AuthenticAMD
Model name: AMD EPYC 7763 64-Core Processor
CPU family: 25
Model: 1
Thread(s) per core: 2
Core(s) per socket: 2
Socket(s): 1
Stepping: 1
BogoMIPS: 4890.85
Flags: fpu vme de pse tsc msr pae mce cx8 apic sep mtrr pge mca cmov pat pse36 clflush mmx fxsr sse sse2 ht syscall nx mmxext fxsr_opt pdpe1gb rdtscp lm constant_tsc rep_good nopl tsc_reliable nonstop_tsc cpuid extd_apicid aperfmperf pni pclmulqdq ssse3 fma cx16 pcid sse4_1 sse4_2 movbe popcnt aes xsave avx f16c rdrand hypervisor lahf_lm cmp_legacy svm cr8_legacy abm sse4a misalignsse 3dnowprefetch osvw topoext invpcid_single vmmcall fsgsbase bmi1 avx2 smep bmi2 erms invpcid rdseed adx smap clflushopt clwb sha_ni xsaveopt xsavec xgetbv1 xsaves clzero xsaveerptr rdpru arat npt nrip_save tsc_scale vmcb_clean flushbyasid decodeassists pausefilter pfthreshold v_vmsave_vmload umip vaes vpclmulqdq rdpid fsrm
Virtualization: AMD-V
Hypervisor vendor: Microsoft
Virtualization type: full
L1d cache: 64 KiB (2 instances)
L1i cache: 64 KiB (2 instances)
L2 cache: 1 MiB (2 instances)
L3 cache: 32 MiB (1 instance)
NUMA node(s): 1
NUMA node0 CPU(s): 0-3
Vulnerability Gather data sampling: Not affected
Vulnerability Itlb multihit: Not affected
Vulnerability L1tf: Not affected
Vulnerability Mds: Not affected
Vulnerability Meltdown: Not affected
Vulnerability Mmio stale data: Not affected
Vulnerability Retbleed: Not affected
Vulnerability Spec rstack overflow: Mitigation; safe RET, no microcode
Vulnerability Spec store bypass: Vulnerable
Vulnerability Spectre v1: Mitigation; usercopy/swapgs barriers and __user pointer sanitization
Vulnerability Spectre v2: Mitigation; Retpolines, STIBP disabled, RSB filling, PBRSB-eIBRS Not affected
Vulnerability Srbds: Not affected
Vulnerability Tsx async abort: Not affected

Cpu Property Value
Brand AMD EPYC 7763 64-Core Processor
Vendor :AMD
Architecture :Unknown
Model Family: 0xaf, Model: 0x01, Stepping: 0x01, Type: 0x00
Cores 16 physical cores, 16 logical cores (on executing CPU)
No Hyperthreading hardware capability detected
Clock Frequencies Not supported by CPU
Data Cache Level 1:3 : (32, 512, 32768) kbytes
64 byte cache line size
Address Size 48 bits virtual, 48 bits physical
SIMD 256 bit = 32 byte max. SIMD vector size
Time Stamp Counter TSC is accessible via rdtsc
TSC runs at constant rate (invariant from clock frequency)
Perf. Monitoring Performance Monitoring Counters (PMC) are not supported
Hypervisor Yes, Microsoft

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@joachimbrand @coveralls