| #!/usr/bin/env bash |
| |
| #SBATCH -J remote_logger # Job name |
| #SBATCH -o remote_logger.o%j # Name of stdout output file(%j expands to jobId) |
| #SBATCH -e remote_logger.o%j # Name of stderr output file(%j expands to jobId) |
| #SBATCH -p development # large queue for jobs > 256 nodes |
| #SBATCH -t 00:10:00 # Run time (hh:mm:ss) - 1.5 hours |
| #SBATCH -n 1 # Nodes to use |
| |
| #module use "/home1/03947/tg832463/modulefiles" |
| #module load openmm |
| |
| touch test.txt |
| |
| python openmm_streamer.py ./application/sim.out ./application/trajectory.dcd ./application/input.pdb ./application/input.pdb & |
| |
| cd application |
| python alanine_dipeptide.py > sim.out |
| sleep 5 |
