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FIX: cp2k documentation for new modules
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germann_e
2025-11-14 16:37:49 +01:00
parent 292bac5215
commit ec88ca089e
1 changed files with 10 additions and 8 deletions
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18
pages/merlin7/05-Software-Support/cp2k.md
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@@ -26,12 +26,12 @@ module load gcc/12.3 openmpi/5.0.8-hgej cp2k/2025.2-yb6g-omp
### A100 nodes
```bash
module use unstable Spack
module load gcc/12.3 openmpi/5.0.8-5tb3-A100-gpu cp2k/2025.2-osvk-A100-gpu-omp
module load gcc/12.3 openmpi/5.0.8-r5lz-A100-gpu cp2k/2025.2-hkub-A100-gpu-omp
```
### GH nodes
```bash
module use unstable Spack
module load gcc/12.3 openmpi/5.0.8-v4cd-GH200-gpu cp2k/2025.2-vvak-GH200-gpu-omp
module load gcc/12.3 openmpi/5.0.8-tx2w-GH200-gpu cp2k/2025.2-xk4q-GH200-gpu-omp
```
### SBATCH CPU, 4 MPI ranks, 16 OMP threads
@@ -73,7 +73,7 @@ srun cp2k.psmp -i <CP2K_INPUT> -o <CP2K_OUTPUT>
unset PMODULES_ENV
module purge
module use unstable Spack
module load gcc/12.3 openmpi/5.0.8-5tb3-A100-gpu cp2k/2025.2-osvk-A100-gpu-omp
module load gcc/12.3 openmpi/5.0.8-r5lz-A100-gpu cp2k/2025.2-hkub-A100-gpu-omp
export FI_CXI_RX_MATCH_MODE=software
export OMP_NUM_THREADS=$((SLURM_CPUS_PER_TASK - 1))
@@ -98,7 +98,7 @@ srun cp2k.psmp -i <CP2K_INPUT> -o <CP2K_OUTPUT>
unset PMODULES_ENV
module purge
module use unstable Spack
module load gcc/12.3 openmpi/5.0.8-v4cd-GH200-gpu cp2k/2025.2-vvak-GH200-gpu-omp
module load gcc/12.3 openmpi/5.0.8-tx2w-GH200-gpu cp2k/2025.2-xk4q-GH200-gpu-omp
export FI_CXI_RX_MATCH_MODE=software
export OMP_NUM_THREADS=$((SLURM_CPUS_PER_TASK - 1))
@@ -126,30 +126,32 @@ ninja -j 16
#### A100
[![Pipeline](https://gitea.psi.ch/HPCE/spack-psi/actions/workflows/cp2k_gpu_merlin7.yml/badge.svg?branch=main)](https://gitea.psi.ch/HPCE/spack-psi)
```bash
module purge
module use Spack unstable
module load gcc/12.3 openmpi/5.0.8-5tb3-A100-gpu dbcsr/2.8.0-xcn2-A100-gpu-omp fftw/3.3.10-v4mq-omp libint/2.11.1-3lxv libxc/7.0.0-u556 netlib-scalapack/2.2.2-enjp openblas/0.3.30-ynou-omp py-fypp/3.1-z25p py-numpy/2.3.2-45ay python/3.13.5-qivs cmake/3.31.6-2ajs ninja/1.12.1-afxy
module load gcc/12.3 openmpi/5.0.8-r5lz-A100-gpu dbcsr/2.8.0-3r22-A100-gpu-omp cosma/2.7.0-y2tr-gpu cuda/12.6.0-3y6a dftd4/3.7.0-4k4c-omp elpa/2025.01.002-bovg-A100-gpu-omp fftw/3.3.10-syba-omp hdf5/1.14.6-pcsd libint/2.11.1-3lxv libxc/7.0.0-u556 libxsmm/1.17-2azz netlib-scalapack/2.2.2-rmcf openblas/0.3.30-ynou-omp plumed/2.9.2-47hk py-fypp/3.1-z25p py-numpy/2.3.2-45ay python/3.13.5-qivs sirius/develop-qz4c-A100-gpu-omp spglib/2.5.0-jl5l-omp spla/1.6.1-hrgf-gpu cmake/3.31.6-2ajs ninja/1.12.1-afxy
git clone https://github.com/cp2k/cp2k.git
cd cp2k
mkdir build && cd build
CC=mpicc CXX=mpic++ FC=mpifort cmake -GNinja -DCMAKE_CUDA_HOST_COMPILER=mpicc -DCP2K_USE_LIBXC=ON -DCP2K_USE_LIBINT2=ON -DCP2K_USE_ACCEL=CUDA -DCMAKE_CUDA_ARCHITECTURES=80 -DCP2K_USE_FFTW3=ON ..
CC=mpicc CXX=mpic++ FC=mpifort cmake -GNinja -DCMAKE_CUDA_HOST_COMPILER=mpicc -DCP2K_USE_LIBXC=ON -DCP2K_USE_LIBINT2=ON -DCP2K_USE_SPGLIB=ON -DCP2K_USE_ELPA=ON -DCP2K_USE_SPLA=ON -DCP2K_USE_SIRIUS=ON -DCP2K_USE_PLUMED=ON -DCP2K_USE_DFTD4=ON -DCP2K_USE_COSMA=ON -DCP2K_USE_ACCEL=CUDA -DCMAKE_CUDA_ARCHITECTURES=80 -DCP2K_USE_FFTW3=ON ..
ninja -j 16
```
#### GH200
[![Pipeline](https://gitea.psi.ch/HPCE/spack-psi/actions/workflows/cp2k_gh_merlin7.yml/badge.svg?branch=main)](https://gitea.psi.ch/HPCE/spack-psi)
```bash
module purge
module use Spack unstable
module load gcc/12.3 openmpi/5.0.8-v4cd-GH200-gpu dbcsr/2.8.0-lzj6-GH200-gpu-omp fftw/3.3.10-ajlu-omp hdf5/1.14.6-62wt libint/2.11.1-dpqq libxc/7.0.0-ojgl netlib-scalapack/2.2.2-k7uz openblas/0.3.30-rv46-omp py-fypp/3.1-j4yw py-numpy/2.3.2-yoqr python/3.13.5-xbg5 cmake/3.31.8-2jne ninja/1.13.0-xn4a
module load gcc/12.3 openmpi/5.0.8-tx2w-GH200-gpu dbcsr/2.8.0-h3bo-GH200-gpu-omp cosma/2.7.0-dc23-gpu cuda/12.6.0-wak5 dbcsr/2.8.0-h3bo-GH200-gpu-omp dftd4/3.7.0-aa6l-omp elpa/2025.01.002-nybd-GH200-gpu-omp fftw/3.3.10-alp3-omp hdf5/1.14.6-qjob libint/2.11.1-dpqq libxc/7.0.0-ojgl netlib-scalapack/2.2.2-cj5m openblas/0.3.30-rv46-omp plumed/2.9.2-nbay py-fypp/3.1-j4yw py-numpy/2.3.2-yoqr python/3.13.5-xbg5 sirius/develop-v5tb-GH200-gpu-omp spglib/2.5.0-da2i-omp spla/1.6.1-uepy-gpu cmake/3.31.8-2jne ninja/1.13.0-xn4a
git clone https://github.com/cp2k/cp2k.git
cd cp2k
mkdir build && cd build
CC=mpicc CXX=mpic++ FC=mpifort cmake -GNinja -DCMAKE_CUDA_HOST_COMPILER=mpicc -DCP2K_USE_LIBXC=ON -DCP2K_USE_LIBINT2=ON -DCP2K_USE_ACCEL=CUDA -DCMAKE_CUDA_ARCHITECTURES=90 ..
CC=mpicc CXX=mpic++ FC=mpifort cmake -GNinja -DCMAKE_CUDA_HOST_COMPILER=mpicc -DCP2K_USE_LIBXC=ON -DCP2K_USE_LIBINT2=ON -DCP2K_USE_SPGLIB=ON -DCP2K_USE_ELPA=ON -DCP2K_USE_SPLA=ON -DCP2K_USE_SIRIUS=ON -DCP2K_USE_PLUMED=ON -DCP2K_USE_DFTD4=ON -DCP2K_USE_COSMA=ON -DCP2K_USE_ACCEL=CUDA -DCMAKE_CUDA_ARCHITECTURES=90 -DCP2K_USE_FFTW3=ON -DCP2K_USE_HDF5=ON ..
ninja -j 16
```