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ADD: cp2k workflows
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This commit is contained in:
germann_e
2025-11-07 16:07:36 +01:00
parent be18644228
commit fc8d405a5b
6 changed files with 131 additions and 0 deletions
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26
.gitea/workflows/sbatch/cp2k_cpu.sbatch Normal file
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#!/bin/bash
#SBATCH --job-name="cp2k-scheduled-CPU"
#SBATCH --output=_scheduler-stdout.txt
#SBATCH --error=_scheduler-stderr.txt
#SBATCH --partition=hourly
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=16
#SBATCH --time=01:00:00
#SBATCH --cluster=merlin7
#SBATCH --wait
export SSL_CERT_FILE=/etc/ssl/ca-bundle.pem
export REQUESTS_CA_BUNDLE=/etc/ssl/ca-bundle.pem
PMODULES_VERSION='2.0.0.2'
source /opt/psi/config/profile.bash
module purge
module use Spack unstable
module load gcc/12.3 openmpi/5.0.8-hgej dbcsr/2.8.0-4yld-omp openblas/0.3.30-gye6-omp netlib-scalapack/2.2.2-2trj libxsmm/1.17-hwwi libxc/7.0.0-mibp libint/2.11.1-nxhl hdf5/1.14.6-tgzo fftw/3.3.10-t7bo-omp py-fypp/3.1-bteo sirius/7.8.0-uh3i-omp 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_SIRIUS=ON -DCP2K_USE_SPLA=ON -DCP2K_USE_SPGLIB=ON -DCP2K_USE_HDF5=ON -DCP2K_USE_FFTW3=ON ..
ninja -j 16

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.gitea/workflows/sbatch/cp2k_gh.sbatch Normal file
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#!/bin/bash
#SBATCH --job-name="qe-scheduled-GH-GPU"
#SBATCH --output=_scheduler-stdout.txt
#SBATCH --error=_scheduler-stderr.txt
#SBATCH --partition=gh-hourly
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=16
#SBATCH --time=01:00:00
#SBATCH --cluster=gmerlin7
#SBATCH --gpus=1
#SBATCH --wait
export SSL_CERT_FILE=/etc/ssl/ca-bundle.pem
export REQUESTS_CA_BUNDLE=/etc/ssl/ca-bundle.pem
PMODULES_VERSION='2.0.0.2'
source /opt/psi/config/profile.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
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 ..
ninja -j 16

27
.gitea/workflows/sbatch/cp2k_gpu.sbatch Normal file
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#!/bin/bash
#SBATCH --job-name="qe-scheduled-A100-GPU"
#SBATCH --output=_scheduler-stdout.txt
#SBATCH --error=_scheduler-stderr.txt
#SBATCH --partition=a100-hourly
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=16
#SBATCH --time=01:00:00
#SBATCH --cluster=gmerlin7
#SBATCH --gpus=1
#SBATCH --wait
export SSL_CERT_FILE=/etc/ssl/ca-bundle.pem
export REQUESTS_CA_BUNDLE=/etc/ssl/ca-bundle.pem
PMODULES_VERSION='2.0.0.2'
source /opt/psi/config/profile.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
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 ..
ninja -j 16