Please refer to the Rocky DEM home page for more information on Rocky, a commercial code targeted at discrete element modelling. The current version of the code is 4.3, and has been installed in '/apps/chpc/compmech/Rocky/rocky4/Rocky'. Discrete element modelling lends itself to execution on GPUs, and the performance benefit is so compelling that there is little point in running the code on CPU

runRocky.qsub

#!/bin/bash
## Lines starting with the # symbol are comments, unless followed by ! or PBS, 
##  in which case they are directives
## The following PBS directive requests one GPU node with two GPUs
##  The environment variable $CUDA_VISIBLE_DEVICES will contain the indices of the GPUs assigned to this job
##  
#PBS -l select=1:ncpus=20:mpiprocs=20:ngpus=2 -q gpu_2 
## Specify your own project shortcode here
#PBS -P RCHPC 
## The walltime should be a small overestimate of the expected run time
##  Requesting a very long walltime may delay the start of your job
##  If the requested walltime is too short, the job will be killed before it is finished
#PBS -l walltime=2:00:00
##  Obviously use your own paths here
#PBS -e /home/jblogs/lustre/Rocky_Run/stderr.txt
#PBS -o /home/jblogs/lustre/Rocky_Run/stdout.txt
## These two lines will send you an email on Abort, Begin and End of the job
##  Obviously use your own real email address
#PBS -m abe
#PBS -M jblogs@email.co.za
## Tell the system where your Rocky case is
export PBS_JOBDIR=/home/jblogs/lustre/Rocky_Run
## Change into that directory
cd $PBS_JOBDIR
## There is no license available on this particular port.  Licensing needs to be negotiated with the software vendor
export LM_LICENSE_FILE=4321@chpclic1
## Parse the environment variable to find the GPU(s) assigned to you, and pass this information to Rocky.
IFS=', ' read -r -a gpulist <<< "$CUDA_VISIBLE_DEVICES"
gpulistparameter=""
for element in "${gpulist[@]}"
 do
     gpulistparameter=$gpulistparameter" --gpu-num="$element
 done
echo $gpulistparameter
## Run the solver
/apps/chpc/compmech/Rocky/rocky4/Rocky --simulate  "./MyRockyCase.rocky" --resume=1 --use-gpu=1  $gpulistparameter