CP2K is compiled with OpenMPI, IntelMPI and Platform MPI.

To use it, you need according modulefiles (higher version numbers should work, too), e.g.:

$ module add gcc/4.8.1 mpi/intelmpi/4.1.1.036 acml/5.3.1/gfortran/gfortran64_fma4

CP2K consists of a single executable which is installed to, e.g.:

$ /cluster/Apps/cp2k/2.4/gfortran_4.8.1_intelmpi_4.1.1_acml_5.3.1/cp2k.popt

Discussion page

This is a job script that I am using to run on mogon. In this script we can use the localscratch of node and then get the results back to the same directory that we submitted a job!

#BSUB -q long              # Job queue
#BSUB -o job%J.output              # output is sent to file job${LSB_JOBID}.output
#BSUB -e job%J.error              #error output is sent to file job.error
#BSUB -J BIG_JOB                # name of the job
#BSUB -n 64                      # number of procs
#BSUB -R 'span[hosts=1]'
##BSUB -W 400
#BSUB -W 7200
#BSUB -app Reserve1900M 
##BSUB -R 'mem>1000'
##BSUB -M 1000000
##BSUB -I 
#BSUB -N        # send job report by email
#!/bin/bash
 
## Store working directory to be safe
SAVEDPWD=`pwd`
 
## We define a bash function to do the cleaning when the signal is caught
cleanup(){
    cp /jobdir/${LSB_JOBID}/* ${SAVEDPWD}
        exit 0
        }
 
#        # Register the cleanup function when SIGUSR2 is sent, or when the script is terminating successfully
        trap 'cleanup' SIGUSR2 EXIT
 
module add gcc/4.7.0
module add mpi/intelmpi/4.0.3.008
module add acml/5.1.0/gfortran/gfortran64_fma4
 
 
#copy input files
cp BASIS_MOLOPT GTH_POTENTIALS dftd3.dat 4ace-70water-1.restart 4ace-70water.inp  /jobdir/${LSB_JOBID}/
 
 
pushd /jobdir/${LSB_JOBID}
mpiexec.hydra -genvall /cluster/Apps/cp2k/2.3/gfortran_4.7.0_intelmpi_4_acml_5.1.0/cp2k.popt 4ace-70water.inp
popd
 
#copy output back
cp  /jobdir/${LSB_JOBID}/*  .

By: Leila Salimi