- #!/bin/bash
- #SBATCH -c4 --gpus-per-node=4 -A def-svassili
- #SBATCH --mem-per-cpu=4000 --time=1:0:0
- # Usage: sbatch submit.cuda.sh
-
- source env-parmed/bin/activate
- ml StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3
- ml python/3.8.10 openmm/7.7.0 netcdf/4.7.4 hdf5/1.10.6 mpi4py/3.0.3
-
- python openmm_input.py
- #!/bin/bash
- #SBATCH -c4 --gpus-per-node=4 -A def-svassili
- #SBATCH --mem-per-cpu=4000 --time=1:0:0
- # Usage: sbatch submit.cuda.sh
-
- source env-parmed/bin/activate
- ml StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3
- ml python/3.8.10 openmm/7.7.0 netcdf/4.7.4 hdf5/1.10.6 mpi4py/3.0.3
-
- echo ${SLURM_NODELIST} running on ${SLURM_CPUS_PER_TASK} cores
- cat /proc/cpuinfo | grep "model name" | uniq
- python openmm_input.py