software:cp2k

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CP2K

Currently, there are only two builds of CP2K available from two release branches.

Both are built with GCC 4.7.0, Intel MPI 4.0.3.008 and ACML 5.1.0. The following modulefiles will need to be used:

$ module add gcc/4.7.0 mpi/intelmpi/4.0.3.008 acml/5.1.0/gfortran/gfortran64_fma4

CP2K consists of a single executable which is installed to:

$ /cluster/Apps/cp2k/<VERSION>/gfortran_4.7.0_intelmpi_4_acml_5.1.0/cp2k.popt

where <VERSION> is currently one of 2.2 or 2.3.

Discussion

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[ptile=64]'
##BSUB -W 400
#BSUB -W 7200
#BSUB -app Reserve1900M 
##BSUB -R 'mem>1000'
##BSUB -M 1000000
#BSUB -a intelmpi
##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}
mpirun.lsf /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

  • software/cp2k.1363351442.txt.gz
  • Last modified: 2013/03/15 13:44
  • by schlarbm