Difference between revisions of "Gromacs"

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Line 7: Line 7:
 
  #SBATCH --nodes=1
 
  #SBATCH --nodes=1
 
  #SBATCH --ntasks-per-node=36
 
  #SBATCH --ntasks-per-node=36
  #SBATCH -o relax.out
+
  #SBATCH -o output.out
 
   
 
   
 
  module purge
 
  module purge
Line 21: Line 21:
 
  module list
 
  module list
 
   
 
   
  gmx mdrun -ntomp 36 > mdrun.out 2>&1''
+
  gmx mdrun >> mdrun.out 2>&1
  
  
 
Detailed information on the usage of GROMACS software can be found on their [http://manual.gromacs.org/documentation/2018-current/index.html '''website''']:
 
Detailed information on the usage of GROMACS software can be found on their [http://manual.gromacs.org/documentation/2018-current/index.html '''website''']:

Revision as of 09:22, 27 March 2019

GROMACS is a Molecular Dynamics software.

A sample job script for GROMACS looks like this:

#!/bin/bash
#SBATCH --time=3-00:00:00
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=36
#SBATCH -o output.out

module purge
module load shared
module load slurm
module load gcc/7.3.0
module load blas/gcc/64/3.8.0
module load lapack/gcc/64/3.8.0
module load openblas/dynamic/0.2.20
module load openmpi/gcc/64/1.10.7
module load scalapack/openmpi/gcc/64/2.0.2
module load gromacs/2018.4-gcc
module list

gmx mdrun >> mdrun.out 2>&1


Detailed information on the usage of GROMACS software can be found on their website: