DXA Guide

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Modules Required

intelics
mpfr
gmp
mpi/mvapich2/2.0a-ics #for parallel mode
boost/1.54-ics
zlib/1.2.8-ics
dxa/Sep23-13

Suggested command to load the module:

module load intelics/2013.1.039-compiler mpfr gmp mpi/mvapich2/2.0a-ics boost/1.54-ics zlib/1.2.8-ics dxa/Sep23-13

submission script

in DXA.sh:

#!/bin/bash
#SBATCH -p IvyBridge 
#SBATCH -o %J.out 
#SBATCH -e %J.err 
#SBATCH -n 1

CrystalAnalysis -catalog patterns/default.db \
     -patterns fcc,fcc_isf,fcc_coherent_twin \
     -cutoff 3.6 \
     snapshot.dump.gz

submission script for Parallel mode

in DXA_par.sh

#!/bin/bash
#SBATCH -p IvyBridge 
#SBATCH -o %J.out 
#SBATCH -e %J.err 
#SBATCH -n <nprocs>
mpirun CrystalAnalysis ...

Then submit the jobs with the script

sbatch < DXA.sh

Or

sbatch < DXA_par.sh

Links

Dislocation Extraction Algorithm (DXA)