diff --git a/configs/ats4/auxiliary_software_files/packages.yaml b/configs/ats4/auxiliary_software_files/packages.yaml index b47bf4772..3f0e9fe88 100644 --- a/configs/ats4/auxiliary_software_files/packages.yaml +++ b/configs/ats4/auxiliary_software_files/packages.yaml @@ -189,6 +189,11 @@ packages: buildable: false hypre: variants: amdgpu_target=gfx90a + hwloc: + externals: + - spec: hwloc@2.9.1 + prefix: /usr + buildable: false mpi: buildable: false cray-mpich: diff --git a/configs/cts1/auxiliary_software_files/packages.yaml b/configs/cts1/auxiliary_software_files/packages.yaml index 2103edbed..1fb1dbe66 100644 --- a/configs/cts1/auxiliary_software_files/packages.yaml +++ b/configs/cts1/auxiliary_software_files/packages.yaml @@ -23,6 +23,16 @@ packages: - spec: intel-oneapi-mkl@2022.1.0 prefix: /usr/tce/backend/installations/linux-rhel8-x86_64/intel-19.0.4/intel-oneapi-mkl-2022.1.0-sksz67twjxftvwchnagedk36gf7plkrp buildable: false + hwloc: + externals: + - spec: hwloc@2.9.1 + prefix: /usr + buildable: false + fftw: + externals: + - spec: fftw@3.3.10 + prefix: /usr/tce/packages/fftw/fftw-3.3.10 + buildable: false mpi: externals: - spec: mvapich2@2.3.7-gcc1211 diff --git a/experiments/gromacs/openmp/execute_experiment.tpl b/experiments/gromacs/openmp/execute_experiment.tpl new file mode 100755 index 000000000..26ff98b18 --- /dev/null +++ b/experiments/gromacs/openmp/execute_experiment.tpl @@ -0,0 +1,12 @@ +#!/bin/bash +{batch_nodes} +{batch_ranks} +{batch_timeout} + +cd {experiment_run_dir} + +{spack_setup} + +{experiment_setup} + +{command} diff --git a/experiments/gromacs/openmp/ramble.yaml b/experiments/gromacs/openmp/ramble.yaml new file mode 100644 index 000000000..19b541e9f --- /dev/null +++ b/experiments/gromacs/openmp/ramble.yaml @@ -0,0 +1,50 @@ +ramble: + include: + - ./configs/spack.yaml + - ./configs/variables.yaml + + config: + deprecated: true + spack_flags: + install: '--add --keep-stage' + concretize: '-U -f' + + applications: + gromacs: + workloads: + water_gmx50: + env_vars: + set: + OMP_NUM_THREADS: '{omp_num_threads}' + variables: + n_ranks: '{processes_per_node} * {n_nodes}' + size: ['1536', '3072'] + experiment_setup: '' + processes_per_node: ['8', '4'] + n_nodes: ['1', '2'] + threads_per_node_core: ['2', '4'] + omp_num_threads: '{threads_per_node_core} * {n_nodes}' + experiments: + gromacs_omp_water_gmx50_{n_nodes}_{omp_num_threads}_{size}: + variables: + env_name: gromacs-omp + matrices: + - size_threads: + - size + - threads_per_node_core + spack: + concretized: true + packages: + fftw-omp: + spack_spec: fftw@3.3.10 +mpi+openmp + compiler: default-compiler + gromacs-omp: + spack_spec: gromacs@main +mpi+openmp~hwloc + compiler: default-compiler + environments: + gromacs-omp: + packages: + - lapack + - default-mpi + - fftw-omp + - gromacs-omp