software:cp2k

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# CP2K

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

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

• software/cp2k.1394719448.txt.gz