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NAMD: Difference between revisions
--cpus-per-task is compulsory for srun since Slurm 22.05
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(--cpus-per-task is compulsory for srun since Slurm 22.05) |
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module load StdEnv/2020 intel/2020.1.217 cuda/11.0 namd-ucx-smp/2.14 | module load StdEnv/2020 intel/2020.1.217 cuda/11.0 namd-ucx-smp/2.14 | ||
NUM_PES=$(expr $SLURM_CPUS_PER_TASK - 1 ) | NUM_PES=$(expr $SLURM_CPUS_PER_TASK - 1 ) | ||
srun --mpi=pmi2 namd2 ++ppn $NUM_PES apoa1.namd | srun --cpus-per-task=$SLURM_CPUS_PER_TASK --mpi=pmi2 namd2 ++ppn $NUM_PES apoa1.namd | ||
}} | }} | ||
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module load StdEnv/2020 cuda/11.0 namd-ofi-smp/2.14 | module load StdEnv/2020 cuda/11.0 namd-ofi-smp/2.14 | ||
NUM_PES=$(expr $SLURM_CPUS_PER_TASK - 1 ) | NUM_PES=$(expr $SLURM_CPUS_PER_TASK - 1 ) | ||
srun --mpi=pmi2 namd2 ++ppn $NUM_PES stmv.namd | srun --cpus-per-task=$SLURM_CPUS_PER_TASK --mpi=pmi2 namd2 ++ppn $NUM_PES stmv.namd | ||
}} | }} | ||