- #!/bin/bash
- #SBATCH -c1 --gres=gpu:v100:1 --partition=all_gpus
- #SBATCH --mem-per-cpu=2000 --time=1:0:0
- # Usage: sbatch submit.cuda.sh
-
- source $HOME/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 -c1 --gres=gpu:v100:1 --partition=all_gpus
- #SBATCH --mem-per-cpu=2000 --time=1:0:0
- # Usage: sbatch submit.cuda.sh
-
- source $HOME/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