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

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