You are viewing an old version of this page. View the current version.

Compare with Current View Page History

Version 1 Next »

Information

Purpose:
Latest version: beta 1.0
License: GNU GPL
Website:  https://westpa.github.io/westpa/sphinx_index.html

WESTPA is a package for constructing and running stochastic simulations using the “weighted ensemble” approach of Huber and Kim (1996).

 


 

SLURM Submit script example

For more information use the Job Script Generator.

starccm_example.slm
#!/bin/bash
#SBATCH -J westpa_example
#SBATCH -e westpa_example.err
#SBATCH -o westpa_example.out
#SBATCH -p std
#SBATCH -N 1
#SBATCH -n 1
#SBATCH --mem-per-cpu=4G

module load apps/westpa/2017.10
module load apps/gromacs/2018.1

INPUT_DIR=${PWD}
OUTPUT_DIR=${PWD}

./init.sh >& init.out
./run.sh >& run.out

 

Sbatch options:

  • -JSpecify a name for the job allocation. The default is the name of the batch script.
  • -e: Specify a name for the error output file.
  • -o: Specify a name for the output file.
  • -p: Specify the name of the partition (queue) where the job will be submited. The default is std.
  • -N: Number of nodes requested for allocation
  • -n: Number of processes requested for allocation
  • --mem-per-cpu: Memory allocated per core.

 


 

  • No labels