diff --git a/experiments/gromacs/cuda/ramble.yaml b/experiments/gromacs/cuda/ramble.yaml index 16c6af0c..19dc1835 100644 --- a/experiments/gromacs/cuda/ramble.yaml +++ b/experiments/gromacs/cuda/ramble.yaml @@ -17,7 +17,7 @@ ramble: env_vars: set: OMP_PROC_BIND: close - OMP_PLACES: threads + OMP_PLACES: cores OMP_NUM_THREADS: '{omp_num_threads}' variables: experiment_setup: '' @@ -46,16 +46,16 @@ ramble: packages: gromacs: spack_spec: gromacs@2023.3 +mpi+openmp+cuda~hwloc~double cuda_arch=={cuda_arch} - compiler: compiler-clang + compiler: default-compiler cuda: spack_spec: cuda@{default_cuda_version}+allow-unsupported-compilers - compiler: compiler-clang + compiler: default-compiler environments: gromacs: packages: - cuda - blas - lapack - - mpi-clang + - default-mpi - fftw - gromacs diff --git a/experiments/gromacs/openmp/ramble.yaml b/experiments/gromacs/openmp/ramble.yaml index 0ef0edd3..166bb962 100644 --- a/experiments/gromacs/openmp/ramble.yaml +++ b/experiments/gromacs/openmp/ramble.yaml @@ -17,7 +17,7 @@ ramble: env_vars: set: OMP_PROC_BIND: close - OMP_PLACES: threads + OMP_PLACES: cores OMP_NUM_THREADS: '{omp_num_threads}' variables: experiment_setup: ''