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Dalton 2016 is available in FGCI. Below is a sample grid job descruiption file and job script to demonstarte the usage of Dalton in FGCI

Job description file dalton.xrsl

&
(executable=dalton3.sh)
(jobname=dalton)
(stdout=std.out)
(stderr=std.err)
(gmlog=gridlog_1)
(walltime=24h)
(memory=500)
(disk=1000)
(count=24)
(inputfiles=
( "H2O_STO-3G.mol" "H2O_STO-3G.mol" )
( "dft_cr_sym.dal" "dft_cr_sym.dal" )
)
(outputfiles=
  ( "output.tar.gz" "output.tar.gz" )
)

 

Job command file dalton.sh

#!/bin/bash
module load dalton/dalton2016                            
module load ScaLAPACK/2.0.2-gompi-2016b-OpenBLAS-0.2.18-LAPACK-3.6.1
mkdir tmp
export DALTON_TMPDIR=$(pwd)/tmp
dalton -N 24 -dal dft_cr_sym.dal -mol H2O_STO-3G.mol
exitcode=$?
tar zcvf output.tar.gz ./*
exit $exitcode

 

 

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