comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-28 22:25:32 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions

Add separate benchmark runs for ELPA to CI test

Browse source
This commit is contained in:
Matthias Krack 2026-02-27 15:12:56 +01:00
parent f04c6cb9c2
commit da287098b2
3 changed files with 91 additions and 0 deletions
Download patch file Download diff file Expand all files Collapse all files

23
ci/cscs_daint_spack_psmp.yaml
View file

@ -100,6 +100,29 @@ benchmark cp2k 1 daint node:
needs: ["build cp2k daint","test cp2k daint"]
timeout: 1h
image: ${CSCS_IMAGE_NAME}
before_script:
- export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data
- export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
script:
- cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp
variables:
SLURM_CPU_BIND: cores
SLURM_CPUS_PER_TASK: 3
SLURM_DEBUG: 1
SLURM_HINT: nomultithread
SLURM_JOB_NUM_NODES: 1
SLURM_MPI_TYPE: pmi2
SLURM_NTASKS: 72
SLURM_NTASKS_PER_NODE: 72
SLURM_TIMELIMIT: 30
USE_MPI: YES
benchmark cp2k 1 daint node:
extends: .container-runner-daint-gh200
stage: benchmark
needs: ["build cp2k daint","test cp2k daint","benchmark cp2k 1 daint node"]
timeout: 1h
image: ${CSCS_IMAGE_NAME}
before_script:
- export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data
- export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}

23
ci/cscs_daint_spack_psmp_h100.yaml
View file

@ -100,6 +100,29 @@ benchmark cp2k 1 daint node:
needs: ["build cp2k daint","test cp2k daint"]
timeout: 1h
image: ${CSCS_IMAGE_NAME}
before_script:
- export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data
- export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
script:
- cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp
variables:
SLURM_CPU_BIND: cores
SLURM_CPUS_PER_TASK: 3
SLURM_DEBUG: 1
SLURM_HINT: nomultithread
SLURM_JOB_NUM_NODES: 1
SLURM_MPI_TYPE: pmi2
SLURM_NTASKS: 72
SLURM_NTASKS_PER_NODE: 72
SLURM_TIMELIMIT: 30
USE_MPI: YES
benchmark cp2k 1 daint node elpa:
extends: .container-runner-daint-gh200
stage: benchmark
needs: ["build cp2k daint","test cp2k daint","benchmark cp2k 1 daint node"]
timeout: 1h
image: ${CSCS_IMAGE_NAME}
before_script:
- export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data
- export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}

45
ci/cscs_eiger_spack_psmp.yaml
View file

@ -102,6 +102,28 @@ benchmark cp2k 1 eiger node:
needs: ["build cp2k eiger","test cp2k eiger","regression test cp2k eiger"]
timeout: 1h
image: ${CSCS_IMAGE_NAME}
before_script:
- export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data
script:
- cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp
variables:
SLURM_CONSTRAINT: mc
SLURM_CPUS_PER_TASK: 1
SLURM_DEBUG: 1
SLURM_HINT: nomultithread
SLURM_JOB_NUM_NODES: 1
SLURM_MPI_TYPE: pmi2
SLURM_NTASKS: 128
SLURM_NTASKS_PER_NODE: 128
SLURM_TIMELIMIT: 30
USE_MPI: YES
benchmark cp2k 1 eiger node elpa:
extends: .container-runner-eiger-zen2
stage: benchmark
needs: ["build cp2k eiger","test cp2k eiger","regression test cp2k eiger","benchmark cp2k 1 eiger node"]
timeout: 1h
image: ${CSCS_IMAGE_NAME}
before_script:
- export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data
script:
@ -124,6 +146,29 @@ benchmark cp2k 2 eiger nodes:
needs: ["build cp2k eiger","test cp2k eiger","regression test cp2k eiger"]
timeout: 1h
image: ${CSCS_IMAGE_NAME}
before_script:
- export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data
- export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
script:
- cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp
variables:
SLURM_CONSTRAINT: mc
SLURM_CPUS_PER_TASK: 1
SLURM_DEBUG: 1
SLURM_HINT: nomultithread
SLURM_JOB_NUM_NODES: 2
SLURM_MPI_TYPE: pmi2
SLURM_NTASKS: 256
SLURM_NTASKS_PER_NODE: 128
SLURM_TIMELIMIT: 30
USE_MPI: YES
benchmark cp2k 2 eiger nodes elpa:
extends: .container-runner-eiger-zen2
stage: benchmark
needs: ["build cp2k eiger","test cp2k eiger","regression test cp2k eiger","benchmark cp2k 2 eiger nodes"]
timeout: 1h
image: ${CSCS_IMAGE_NAME}
before_script:
- export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data
- export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}