| Entrambe le parti precedenti la revisioneRevisione precedenteProssima revisione | Revisione precedente |
| calcoloscientifico:userguide:gromacs [24/09/2023 13:44] – fabio.spataro | calcoloscientifico:userguide:gromacs [25/09/2023 13:12] (versione attuale) – fabio.spataro |
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| ^ Gromacs ^ Plumed ^ Compiler ^ MPI ^ CUDA SDK ^ CUDA RTL ^ CUDA Architectures ^ | ^ Gromacs ^ Plumed ^ Compiler ^ MPI ^ CUDA SDK ^ CUDA RTL ^ CUDA Architectures ^ |
| | 4.5.7 | | GNU 5.4.0 | OpenMPI 1.10.7 | | | | | | 4.5.7 | | GNU 5.4.0 | OpenMPI 1.10.7 | | | | |
| | 5.1.4 | 2.4.8 | GNU 5.4.0 | OpenMPI 1.10.7 | | | | | | 5.1.4 | 2.3.8 | GNU 5.4.0 | OpenMPI 1.10.7 | | | | |
| | 5.1.5 | 2.4.8 | GNU 5.4.0 | OpenMPI 1.10.7 | | | | | | 5.1.5 | 2.3.8 | GNU 5.4.0 | OpenMPI 1.10.7 | | | | |
| | 2016.4 | 2.4.8 | GNU 5.4.0 | OpenMPI 1.10.7 | 8.0.61.2 | 8.0.61.2 | 6.0 | | | 2016.4 | 2.3.8 | GNU 5.4.0 | OpenMPI 1.10.7 | 10.0.130 | 10.0.130 | 6.0, 7.0 | |
| | 2016.6 | 2.4.8 | GNU 5.4.0 | OpenMPI 1.10.7 | 8.0.61,2 | 8.0.61.2 | 6.0 | | | 2016.6 | 2.3.8 | GNU 5.4.0 | OpenMPI 1.10.7 | 10.0.130 | 10.0.130 | 6.0, 7.0 | |
| | 2018.6 | 2.4.8 | GNU 5.4.0 | OpenMPI 1.10.7 | 10.0.130 | 10.0.130 | 6.0, 7.0 | | | 2018.6 | 2.4.8 | GNU 5.4.0 | OpenMPI 1.10.7 | 10.0.130 | 10.0.130 | 6.0, 7.0 | |
| | 2018.6 | 2.4.8 | GNU 7.3.0 | OpenMPI 3.1.4 | 10.0.130 | 10.0.130 | 6.0, 7.0 | | | 2018.6 | 2.4.8 | GNU 7.3.0 | OpenMPI 3.1.4 | 10.0.130 | 10.0.130 | 6.0, 7.0 | |
| | 2019.6 | 2.8.3 | GNU 5.4.0 | OpenMPI 1.10.7 | 10.0.130 | 10.0.130 | 6.0, 7.0 | | | 2019.6 | 2.8.3 | GNU 5.4.0 | OpenMPI 1.10.7 | 10.0.130 | 10.0.130 | 6.0, 7.0 | |
| | 2019.6 | 2.8.3 | GNU 7.3.0 | OpenMPI 3.1.4 | 10.0.130 | 10.0.130 | 6.0, 7.0 | | | 2019.6 | 2.8.3 | GNU 7.3.0 | OpenMPI 3.1.4 | 10.0.130 | 10.0.130 | 6.0, 7.0 | |
| | 2020.7 | 2.8.3 | GNU 8.3.0 | OpenMPI 3.1.6 | 11.6.0 | 11.6.0 | 6.0, 7.0, 8.0 | | | 2020.7 | 2.8.3 | GNU 8.3.0 | OpenMPI 3.1.6 | 12.0.0 | 12.0.0 | 6.0, 7.0, 8.0 | |
| | 2021.4 | 2.8.3 | GNU 8.3.0 | OpenMPI 3.1.6 | 11.6.0 | 11.6.0 | 6.0, 7.0, 8.0 | | | 2021.4 | 2.8.3 | GNU 8.3.0 | OpenMPI 3.1.6 | 12.0.0 | 12.0.0 | 6.0, 7.0, 8.0 | |
| | 2021.7 | 2.8.3 | GNU 8.3.0 | OpenMPI 3.1.6 | 11.6.0 | 11.6.0 | 6.0, 7.0, 8.0 | | | 2021.7 | 2.8.3 | GNU 8.3.0 | OpenMPI 3.1.6 | 12.0.0 | 12.0.0 | 6.0, 7.0, 8.0 | |
| | 2022.6 | 2.8.3 | GNU 8.3.0 | OpenMPI 3.1.6 | 12.0.0 | 12.0.0 | 6.0, 7.0, 8.0 | | | 2022.6 | 2.8.3 | GNU 8.3.0 | OpenMPI 3.1.6 | 12.0.0 | 12.0.0 | 6.0, 7.0, 8.0 | |
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| </note> | </note> |
| |
| === Gromacs 5.1.4 === | === Gromacs 5.1.5 === |
| |
| Script ''mdrun-mpi-omp.sh'' to exclusively request one or more nodes (tested with --nodes=1 and --nodes=2) and start multiple MPI processes (tested with --ntasks-per-node=6 and --ntasks-per-node=8; the number of OpenMP threads will be calculated automatically if --cpus-per-task is not explicitly set): | Script ''mdrun-mpi-omp.sh'' to exclusively request one or more nodes (tested with --nodes=1 and --nodes=2) and start multiple MPI processes (tested with --ntasks-per-node=6 and --ntasks-per-node=8; the number of OpenMP threads will be calculated automatically if --cpus-per-task is not explicitly set): |
| module load gnu | module load gnu |
| module load openmpi | module load openmpi |
| module load gromacs/5.1.4-cpu | module load gromacs/5.1.5-cpu |
| |
| # Set OMP_NUM_THREADS to the same value as --cpus-per-task with a fallback in | # Set OMP_NUM_THREADS to the same value as --cpus-per-task with a fallback in |
