GULP¶
The General Utility Lattice Program (GULP) is designed to perform a variety of tasks based on force field methods.
GULP is available as a module on Apocrita.
Usage¶
To run the default version of GULP, simply load the gulp module.
module load gulp
gulp
To run the parallel version load the gulp/VERSION-intelmpi module.
module load gulp/<VERSION>-intelmpi
gulp
Example jobs¶
Serial job¶
Here is an example job running on 1 core and 2GB of memory:
#!/bin/bash
#$ -cwd
#$ -j y
#$ -pe smp 1
#$ -l h_rt=1:0:0
#$ -l h_vmem=2G
module load gulp
gulp < INPUTFILE > OUTPUTFILE
Parallel job¶
Here is an example job running on 96 cores across 2 ddy nodes with MPI:
#!/bin/bash
#$ -cwd
#$ -j y
#$ -pe parallel 96
#$ -l infiniband=ddy-i
#$ -l h_rt=240:0:0
module load gulp/<VERSION>-intelmpi
mpirun -np ${NSLOTS} gulp < INPUTFILE > OUTPUTFILE