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Updated documentation (CP2K).
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hfp committed Mar 15, 2024
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4 changes: 2 additions & 2 deletions config/cp2k/README.md
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Expand Up @@ -556,10 +556,10 @@ make ARCH=Linux-x86-64-intelx VERSION=psmp NDEBUG=2 USE_ACCEL=opencl -j

DBCSR can be built stand-alone and used to exercise and test GPU accleration as well, which is not subject of XCONFIGURE. Further, within DBCSR some driver code exists to exercise GPU performance in a stand-alone fashion as well. The latter is not even subject to DBCSR's build system and simply required GNU Make (see [DBCSR ACCelerator Interface](https://cp2k.github.io/dbcsr/develop/page/3-developer-guide/3-programming/2-accelerator-backend/index.html)). The mentioned SMM driver can be used to [auto-tune](https://cp2k.github.io/dbcsr/develop/page/3-developer-guide/3-programming/2-accelerator-backend/3-libsmm_ocl/1-autotune.html) or [bulk-tune](https://cp2k.github.io/dbcsr/develop/page/3-developer-guide/3-programming/2-accelerator-backend/3-libsmm_ocl/2-bulktune.html) kernels for the OpenCL backend.

**Note**: if the GNU Fortran compiler rejects Intel MPI because of an incompatible MPI module, please list the content of the directory `${I_MPI_ROOT}/include/gfortran` and select the closest version matching the GNU Fortran compiler using `GNUVER`, e.g., `make ARCH=Linux-x86-64-intelx VERSION=psmp NDEBUG=2 USE_ACCEL=opencl GNUVER=11.1.0` for GNU Fortran 12.2. To rely on the GNU Compiler even when Intel Compiler was source'd, use `GNU=1`.
**Note**: if the GNU Fortran compiler rejects Intel MPI because of an incompatible MPI module, a build-key `GNUVER` is automatically determined (by default), or can be specified with `make`. Please list the content of the directory `${I_MPI_ROOT}/include/mpi/gfortran` (or `${I_MPI_ROOT}/include/gfortran`) and select the closest version matching the version of the GNU Fortran compiler, e.g., `make ARCH=Linux-x86-64-intelx VERSION=psmp GNUVER=11.1.0` for GNU Fortran 12.2. To rely on the GNU Compiler even when Intel Compiler was source'd, use `GNU=1`.

```bash
make ARCH=Linux-x86-64-intelx VERSION=psmp NDEBUG=2 USE_ACCEL=opencl GNU=1 GNUVER=11.1.0 cp2k
make ARCH=Linux-x86-64-intelx VERSION=psmp USE_ACCEL=opencl GNU=1 cp2k
```

**Note**: for more comprehensive builds of CP2K, please refer to CP2K's Toolchain, e.g., it is possible to blend the OpenCL backend with other GPU-enabled code written in CUDA.
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