Difference between revisions of "Gromacs Job Scripts"

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[[Gromacs|back to the Gromacs page]]
 
[[Gromacs|back to the Gromacs page]]
 
<!--
 
<!--
==Serial==
+
==Serial (CPU version) ==
 
<source lang=bash>
 
<source lang=bash>
 
#!/bin/bash
 
#!/bin/bash

Revision as of 17:06, 6 September 2017

back to the Gromacs page

Parallel (MPI)

#!/bin/bash
#SBATCH --account=ufhpc
#SBATCH --qos=ufhpc
#SBATCH --mail-user=YOUR_MAIL_ADDRESS_HERE
#SBATCH --mail-type=FAIL,BEGIN,END
#SBATCH --output=stdout
#SBATCH --ntasks=8
#SBATCH --nodes=2
#SBATCH --mem-per-cpu=200mb
#SBATCH --time=01:00:00

module load intel2016.0.109 openmpi/1.10.2 gromacs/5.1.2

mpiexec mdrun_mpi_d < gromacs.in > gromacs.out 2>&1