software:cp2k

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software:cp2k [2013/03/15 13:44]
schlarbm clusterwork --> cluster
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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: 
-<code bash> 
-$ module add gcc/4.7.0 mpi/intelmpi/4.0.3.008 acml/5.1.0/gfortran/gfortran64_fma4 
-</code> 
- 
-CP2K consists of a single executable which is installed to: 
-<code bash> 
-$ /cluster/Apps/cp2k/<VERSION>/gfortran_4.7.0_intelmpi_4_acml_5.1.0/cp2k.popt 
-</code> 
-where ''<VERSION>'' is currently one of ''2.2'' or ''2.3''. 
- 
-====== Discussion ====== 
- 
-[[discussion:software:cp2k|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! 
- 
-<code bash> 
-#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}/ . 
- 
-</code> 
-By: Leila Salimi 
  
  • software/cp2k.1363351442.txt.gz
  • Last modified: 2013/03/15 13:44
  • by schlarbm