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AMBER: Difference between revisions
→QM/MM distributed multi-GPU job
| Line 113: | Line 113: | ||
#SBATCH --mem-per-cpu=4000 | #SBATCH --mem-per-cpu=4000 | ||
#SBATCH --time=1:00:00 | #SBATCH --time=1:00:00 | ||
module purge | |||
module load StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 ambertools/21 | module load StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 ambertools/21 | ||
source $EBROOTAMBERTOOLS/amber.sh | source $EBROOTAMBERTOOLS/amber.sh | ||