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add hook to assign tasks per node #97

Merged
merged 1 commit into from
Dec 13, 2023
Merged

add hook to assign tasks per node #97

merged 1 commit into from
Dec 13, 2023

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smoors
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@smoors smoors commented Dec 10, 2023

  • add hook _assign_num_tasks_per_node which can be used in the OSU benchmark
  • rename hook assign_one_task_per_compute_unit to assign_tasks_per_compute_unit, to reflect that more than 1 task can be requested per compute unit (currently only implemented for _assign_num_tasks_per_node)

@smoors smoors mentioned this pull request Dec 10, 2023
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@satishskamath
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Performed some dry runs with gromacs test.

[satishk@tcn1 projects]$ reframe -C  ~/projects/eessi_reframe/settings_example.py -c test-suite/eessi/testsuite/tests/apps/gromacs.py  -t 2_nodes -T 1_cpn --dry-run
[ReFrame Setup]
  version:           4.2.0
  command:           '/home/satishk/.local/easybuild/RHEL8/2022/software/ReFrame/4.2.0/bin/reframe -C /home/satishk/projects/eessi_reframe/settings_example.py -c test-suite/eessi/testsuite/tests/apps/gromacs.py -t 2_nodes -T 1_cpn --dry-run'
  launched by:       [email protected]
  working directory: '/gpfs/home5/satishk/projects'
  settings files:    '<builtin>', '/home/satishk/projects/eessi_reframe/settings_example.py'
  check search path: '/gpfs/home5/satishk/projects/test-suite/eessi/testsuite/tests/apps/gromacs.py'
  stage directory:   '/scratch-shared/satishk/reframe_output/staging'
  output directory:  '/gpfs/home5/satishk/projects/output'
  log files:         '/gpfs/home5/satishk/projects/reframe.log'

[==========] Running 18 check(s)
[==========] Started on Wed Dec 13 11:55:04 2023 

[----------] start processing checks
[ DRY      ] GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRtetramerPair %nb_impl=gpu %scale=2_nodes %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /f84baf60 @snellius_eessi:gpu+default
[ DRY      ] GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRtetramerPair %nb_impl=cpu %scale=2_nodes %module_name=GROMACS/2021.6-foss-2022a /d7c0a04a @snellius_eessi:cpu+default
[ DRY      ] GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRtetramerPair %nb_impl=cpu %scale=2_nodes %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /ddca5479 @snellius_eessi:cpu+default
[ DRY      ] GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRDimerPair %nb_impl=gpu %scale=2_nodes %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /7899c86a @snellius_eessi:gpu+default
[ DRY      ] GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRDimerPair %nb_impl=cpu %scale=2_nodes %module_name=GROMACS/2021.6-foss-2022a /7ee523e6 @snellius_eessi:cpu+default
[ DRY      ] GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRDimerPair %nb_impl=cpu %scale=2_nodes %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /f18ccfd1 @snellius_eessi:cpu+default
[ DRY      ] GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRDimerSmallerPL %nb_impl=gpu %scale=2_nodes %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /380c91fe @snellius_eessi:gpu+default
[ DRY      ] GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRDimerSmallerPL %nb_impl=cpu %scale=2_nodes %module_name=GROMACS/2021.6-foss-2022a /7df0169b @snellius_eessi:cpu+default
[ DRY      ] GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRDimerSmallerPL %nb_impl=cpu %scale=2_nodes %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /a0cfae4e @snellius_eessi:cpu+default
[ DRY      ] GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRDimer %nb_impl=gpu %scale=2_nodes %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /1c85d530 @snellius_eessi:gpu+default
[ DRY      ] GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRDimer %nb_impl=cpu %scale=2_nodes %module_name=GROMACS/2021.6-foss-2022a /a9f1093f @snellius_eessi:cpu+default
[ DRY      ] GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRDimer %nb_impl=cpu %scale=2_nodes %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /ad69e5bf @snellius_eessi:cpu+default
[ DRY      ] GROMACS_EESSI %benchmark_info=HECBioSim/Glutamine-Binding-Protein %nb_impl=gpu %scale=2_nodes %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /bd179225 @snellius_eessi:gpu+default
[ DRY      ] GROMACS_EESSI %benchmark_info=HECBioSim/Glutamine-Binding-Protein %nb_impl=cpu %scale=2_nodes %module_name=GROMACS/2021.6-foss-2022a /11eb2064 @snellius_eessi:cpu+default
[ DRY      ] GROMACS_EESSI %benchmark_info=HECBioSim/Glutamine-Binding-Protein %nb_impl=cpu %scale=2_nodes %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /8a52cf76 @snellius_eessi:cpu+default
[ DRY      ] GROMACS_EESSI %benchmark_info=HECBioSim/Crambin %nb_impl=gpu %scale=2_nodes %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /769e6cc3 @snellius_eessi:gpu+default
[ DRY      ] GROMACS_EESSI %benchmark_info=HECBioSim/Crambin %nb_impl=cpu %scale=2_nodes %module_name=GROMACS/2021.6-foss-2022a /da2bba3d @snellius_eessi:cpu+default
[ DRY      ] GROMACS_EESSI %benchmark_info=HECBioSim/Crambin %nb_impl=cpu %scale=2_nodes %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /82ae37a4 @snellius_eessi:cpu+default
[       OK ] ( 1/18) GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRtetramerPair %nb_impl=gpu %scale=2_nodes %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /f84baf60 @snellius_eessi:gpu+default
[       OK ] ( 2/18) GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRtetramerPair %nb_impl=cpu %scale=2_nodes %module_name=GROMACS/2021.6-foss-2022a /d7c0a04a @snellius_eessi:cpu+default
[       OK ] ( 3/18) GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRtetramerPair %nb_impl=cpu %scale=2_nodes %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /ddca5479 @snellius_eessi:cpu+default
[       OK ] ( 4/18) GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRDimerPair %nb_impl=gpu %scale=2_nodes %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /7899c86a @snellius_eessi:gpu+default
[       OK ] ( 5/18) GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRDimerPair %nb_impl=cpu %scale=2_nodes %module_name=GROMACS/2021.6-foss-2022a /7ee523e6 @snellius_eessi:cpu+default
[       OK ] ( 6/18) GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRDimerPair %nb_impl=cpu %scale=2_nodes %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /f18ccfd1 @snellius_eessi:cpu+default
[       OK ] ( 7/18) GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRDimerSmallerPL %nb_impl=gpu %scale=2_nodes %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /380c91fe @snellius_eessi:gpu+default
[       OK ] ( 8/18) GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRDimerSmallerPL %nb_impl=cpu %scale=2_nodes %module_name=GROMACS/2021.6-foss-2022a /7df0169b @snellius_eessi:cpu+default
[       OK ] ( 9/18) GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRDimerSmallerPL %nb_impl=cpu %scale=2_nodes %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /a0cfae4e @snellius_eessi:cpu+default
[       OK ] (10/18) GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRDimer %nb_impl=gpu %scale=2_nodes %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /1c85d530 @snellius_eessi:gpu+default
[       OK ] (11/18) GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRDimer %nb_impl=cpu %scale=2_nodes %module_name=GROMACS/2021.6-foss-2022a /a9f1093f @snellius_eessi:cpu+default
[       OK ] (12/18) GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRDimer %nb_impl=cpu %scale=2_nodes %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /ad69e5bf @snellius_eessi:cpu+default
[       OK ] (13/18) GROMACS_EESSI %benchmark_info=HECBioSim/Glutamine-Binding-Protein %nb_impl=gpu %scale=2_nodes %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /bd179225 @snellius_eessi:gpu+default
[       OK ] (14/18) GROMACS_EESSI %benchmark_info=HECBioSim/Glutamine-Binding-Protein %nb_impl=cpu %scale=2_nodes %module_name=GROMACS/2021.6-foss-2022a /11eb2064 @snellius_eessi:cpu+default
[       OK ] (15/18) GROMACS_EESSI %benchmark_info=HECBioSim/Glutamine-Binding-Protein %nb_impl=cpu %scale=2_nodes %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /8a52cf76 @snellius_eessi:cpu+default
[       OK ] (16/18) GROMACS_EESSI %benchmark_info=HECBioSim/Crambin %nb_impl=gpu %scale=2_nodes %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /769e6cc3 @snellius_eessi:gpu+default
[       OK ] (17/18) GROMACS_EESSI %benchmark_info=HECBioSim/Crambin %nb_impl=cpu %scale=2_nodes %module_name=GROMACS/2021.6-foss-2022a /da2bba3d @snellius_eessi:cpu+default
[       OK ] (18/18) GROMACS_EESSI %benchmark_info=HECBioSim/Crambin %nb_impl=cpu %scale=2_nodes %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /82ae37a4 @snellius_eessi:cpu+default
[----------] all spawned checks have finished

[  PASSED  ] Ran 18/18 test case(s) from 18 check(s) (0 failure(s), 0 skipped, 0 aborted)
[==========] Finished on Wed Dec 13 11:55:19 2023 
Log file(s) saved in '/gpfs/home5/satishk/projects/reframe.log'
[satishk@tcn1 projects]$ reframe -C  ~/projects/eessi_reframe/settings_example.py -c test-suite/eessi/testsuite/tests/apps/gromacs.py  -t 2_cores -T 1_cpn --dry-run
[ReFrame Setup]
  version:           4.2.0
  command:           '/home/satishk/.local/easybuild/RHEL8/2022/software/ReFrame/4.2.0/bin/reframe -C /home/satishk/projects/eessi_reframe/settings_example.py -c test-suite/eessi/testsuite/tests/apps/gromacs.py -t 2_cores -T 1_cpn --dry-run'
  launched by:       [email protected]
  working directory: '/gpfs/home5/satishk/projects'
  settings files:    '<builtin>', '/home/satishk/projects/eessi_reframe/settings_example.py'
  check search path: '/gpfs/home5/satishk/projects/test-suite/eessi/testsuite/tests/apps/gromacs.py'
  stage directory:   '/scratch-shared/satishk/reframe_output/staging'
  output directory:  '/gpfs/home5/satishk/projects/output'
  log files:         '/gpfs/home5/satishk/projects/reframe.log'

[==========] Running 18 check(s)
[==========] Started on Wed Dec 13 11:55:45 2023 

[----------] start processing checks
[ DRY      ] GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRtetramerPair %nb_impl=gpu %scale=2_cores %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /66e4a181 @snellius_eessi:gpu+default
[ DRY      ] GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRtetramerPair %nb_impl=cpu %scale=2_cores %module_name=GROMACS/2021.6-foss-2022a /e3444e86 @snellius_eessi:cpu+default
[ DRY      ] GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRtetramerPair %nb_impl=cpu %scale=2_cores %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /8c9117cb @snellius_eessi:cpu+default
[ DRY      ] GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRDimerPair %nb_impl=gpu %scale=2_cores %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /0c3308d5 @snellius_eessi:gpu+default
[ DRY      ] GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRDimerPair %nb_impl=cpu %scale=2_cores %module_name=GROMACS/2021.6-foss-2022a /aec4d07f @snellius_eessi:cpu+default
[ DRY      ] GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRDimerPair %nb_impl=cpu %scale=2_cores %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /c3d39218 @snellius_eessi:cpu+default
[ DRY      ] GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRDimerSmallerPL %nb_impl=gpu %scale=2_cores %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /a6868277 @snellius_eessi:gpu+default
[ DRY      ] GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRDimerSmallerPL %nb_impl=cpu %scale=2_cores %module_name=GROMACS/2021.6-foss-2022a /f37d77d5 @snellius_eessi:cpu+default
[ DRY      ] GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRDimerSmallerPL %nb_impl=cpu %scale=2_cores %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /9d9311f3 @snellius_eessi:cpu+default
[ DRY      ] GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRDimer %nb_impl=gpu %scale=2_cores %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /b909d9a1 @snellius_eessi:gpu+default
[ DRY      ] GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRDimer %nb_impl=cpu %scale=2_cores %module_name=GROMACS/2021.6-foss-2022a /60e7fcfc @snellius_eessi:cpu+default
[ DRY      ] GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRDimer %nb_impl=cpu %scale=2_cores %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /83d42bae @snellius_eessi:cpu+default
[ DRY      ] GROMACS_EESSI %benchmark_info=HECBioSim/Glutamine-Binding-Protein %nb_impl=gpu %scale=2_cores %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /c9081cff @snellius_eessi:gpu+default
[ DRY      ] GROMACS_EESSI %benchmark_info=HECBioSim/Glutamine-Binding-Protein %nb_impl=cpu %scale=2_cores %module_name=GROMACS/2021.6-foss-2022a /423d1dc2 @snellius_eessi:cpu+default
[ DRY      ] GROMACS_EESSI %benchmark_info=HECBioSim/Glutamine-Binding-Protein %nb_impl=cpu %scale=2_cores %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /a8b58c09 @snellius_eessi:cpu+default
[ DRY      ] GROMACS_EESSI %benchmark_info=HECBioSim/Crambin %nb_impl=gpu %scale=2_cores %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /1ecc8f58 @snellius_eessi:gpu+default
[ DRY      ] GROMACS_EESSI %benchmark_info=HECBioSim/Crambin %nb_impl=cpu %scale=2_cores %module_name=GROMACS/2021.6-foss-2022a /21940dc4 @snellius_eessi:cpu+default
[ DRY      ] GROMACS_EESSI %benchmark_info=HECBioSim/Crambin %nb_impl=cpu %scale=2_cores %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /68fc7a80 @snellius_eessi:cpu+default
[       OK ] ( 1/18) GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRtetramerPair %nb_impl=gpu %scale=2_cores %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /66e4a181 @snellius_eessi:gpu+default
[       OK ] ( 2/18) GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRtetramerPair %nb_impl=cpu %scale=2_cores %module_name=GROMACS/2021.6-foss-2022a /e3444e86 @snellius_eessi:cpu+default
[       OK ] ( 3/18) GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRtetramerPair %nb_impl=cpu %scale=2_cores %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /8c9117cb @snellius_eessi:cpu+default
[       OK ] ( 4/18) GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRDimerPair %nb_impl=gpu %scale=2_cores %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /0c3308d5 @snellius_eessi:gpu+default
[       OK ] ( 5/18) GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRDimerPair %nb_impl=cpu %scale=2_cores %module_name=GROMACS/2021.6-foss-2022a /aec4d07f @snellius_eessi:cpu+default
[       OK ] ( 6/18) GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRDimerPair %nb_impl=cpu %scale=2_cores %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /c3d39218 @snellius_eessi:cpu+default
[       OK ] ( 7/18) GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRDimerSmallerPL %nb_impl=gpu %scale=2_cores %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /a6868277 @snellius_eessi:gpu+default
[       OK ] ( 8/18) GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRDimerSmallerPL %nb_impl=cpu %scale=2_cores %module_name=GROMACS/2021.6-foss-2022a /f37d77d5 @snellius_eessi:cpu+default
[       OK ] ( 9/18) GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRDimerSmallerPL %nb_impl=cpu %scale=2_cores %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /9d9311f3 @snellius_eessi:cpu+default
[       OK ] (10/18) GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRDimer %nb_impl=gpu %scale=2_cores %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /b909d9a1 @snellius_eessi:gpu+default
[       OK ] (11/18) GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRDimer %nb_impl=cpu %scale=2_cores %module_name=GROMACS/2021.6-foss-2022a /60e7fcfc @snellius_eessi:cpu+default
[       OK ] (12/18) GROMACS_EESSI %benchmark_info=HECBioSim/hEGFRDimer %nb_impl=cpu %scale=2_cores %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /83d42bae @snellius_eessi:cpu+default
[       OK ] (13/18) GROMACS_EESSI %benchmark_info=HECBioSim/Glutamine-Binding-Protein %nb_impl=gpu %scale=2_cores %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /c9081cff @snellius_eessi:gpu+default
[       OK ] (14/18) GROMACS_EESSI %benchmark_info=HECBioSim/Glutamine-Binding-Protein %nb_impl=cpu %scale=2_cores %module_name=GROMACS/2021.6-foss-2022a /423d1dc2 @snellius_eessi:cpu+default
[       OK ] (15/18) GROMACS_EESSI %benchmark_info=HECBioSim/Glutamine-Binding-Protein %nb_impl=cpu %scale=2_cores %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /a8b58c09 @snellius_eessi:cpu+default
[       OK ] (16/18) GROMACS_EESSI %benchmark_info=HECBioSim/Crambin %nb_impl=gpu %scale=2_cores %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /1ecc8f58 @snellius_eessi:gpu+default
[       OK ] (17/18) GROMACS_EESSI %benchmark_info=HECBioSim/Crambin %nb_impl=cpu %scale=2_cores %module_name=GROMACS/2021.6-foss-2022a /21940dc4 @snellius_eessi:cpu+default
[       OK ] (18/18) GROMACS_EESSI %benchmark_info=HECBioSim/Crambin %nb_impl=cpu %scale=2_cores %module_name=GROMACS/2021.6-foss-2022a-CUDA-11.7.0 /68fc7a80 @snellius_eessi:cpu+default
[----------] all spawned checks have finished

[  PASSED  ] Ran 18/18 test case(s) from 18 check(s) (0 failure(s), 0 skipped, 0 aborted)
[==========] Finished on Wed Dec 13 11:55:59 2023 
Log file(s) saved in '/gpfs/home5/satishk/projects/reframe.log'
[satishk@tcn1 projects]$

@satishskamath
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satishskamath commented Dec 13, 2023 •
edited
Loading

2_cores gpu partition:

#!/bin/bash
#SBATCH --job-name="rfm_job"
#SBATCH --ntasks=1
#SBATCH --ntasks-per-node=1
#SBATCH --cpus-per-task=2
#SBATCH --output=rfm_job.out
#SBATCH --error=rfm_job.err
#SBATCH --time=0:30:0
#SBATCH -p gpu
#SBATCH --export=None
#SBATCH --gpus-per-node=1
module load 2022
module load GROMACS/2021.6-foss-2022a-CUDA-11.7.0
export OMP_NUM_THREADS=2
curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRtetramerPair/benchmark.tpr
mpirun -np 1 gmx_mpi mdrun -nb gpu -s benchmark.tpr -dlb yes -npme -1 -ntomp 2

2_cores cpu partition:

#!/bin/bash
#SBATCH --job-name="rfm_job"
#SBATCH --ntasks=2
#SBATCH --ntasks-per-node=2
#SBATCH --cpus-per-task=1
#SBATCH --output=rfm_job.out
#SBATCH --error=rfm_job.err
#SBATCH --time=0:30:0
#SBATCH -p thin
#SBATCH --export=None
module load 2022
module load GROMACS/2021.6-foss-2022a
export OMP_NUM_THREADS=1
curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/Glutamine-Binding-Protein/benchmark.tpr
mpirun -np 2 gmx_mpi mdrun -nb cpu -s benchmark.tpr -dlb yes -npme -1 -ntomp 1

2_nodes gpu partition:

#!/bin/bash
#SBATCH --job-name="rfm_job"
#SBATCH --ntasks=8
#SBATCH --ntasks-per-node=4
#SBATCH --cpus-per-task=18
#SBATCH --output=rfm_job.out
#SBATCH --error=rfm_job.err
#SBATCH --time=0:30:0
#SBATCH -p gpu
#SBATCH --export=None
#SBATCH --gpus-per-node=4
module load 2022
module load GROMACS/2021.6-foss-2022a-CUDA-11.7.0
export OMP_NUM_THREADS=18
curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimer/benchmark.tpr
mpirun -np 8 gmx_mpi mdrun -nb gpu -s benchmark.tpr -dlb yes -npme -1 -ntomp 18

2_nodes cpu partition:

#!/bin/bash
#SBATCH --job-name="rfm_job"
#SBATCH --ntasks=256
#SBATCH --ntasks-per-node=128
#SBATCH --cpus-per-task=1
#SBATCH --output=rfm_job.out
#SBATCH --error=rfm_job.err
#SBATCH --time=0:30:0
#SBATCH -p thin
#SBATCH --export=None
module load 2022
module load GROMACS/2021.6-foss-2022a
export OMP_NUM_THREADS=1
curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimer/benchmark.tpr
mpirun -np 256 gmx_mpi mdrun -nb cpu -s benchmark.tpr -dlb yes -npme -1 -ntomp 1

@satishskamath satishskamath merged commit abfe896 into EESSI:main Dec 13, 2023
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satishskamath pushed a commit to satishskamath/test-suite that referenced this pull request Dec 13, 2023
Adding the latest commit with minor modifications to Sam's PR EESSI#97 …
57d6e52 
…within

hooks.
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@smoors @satishskamath