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New page: #! /bin/bash # queue system setup: # pe request #$ -pe n 4 #MPI stuff export MPIDIR=/opt/mpi export PATH=$MPIDIR:$MPIDIR/bin:$PATH export LD_LIBRARY_PATH=$MPIDIR/lib export P4_RSH... |
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go back to [[Main Page]], [[Computational Resources]], [[Chemistry & More]], [[Computational Codes]], [[ADF]], [[ADF 2006]] | |||
#! /bin/bash | #! /bin/bash | ||
# queue system setup: | # queue system setup: | ||
Latest revision as of 13:43, 13 September 2011
go back to Main Page, Computational Resources, Chemistry & More, Computational Codes, ADF, ADF 2006
#! /bin/bash # queue system setup: # pe request #$ -pe n 4 #MPI stuff export MPIDIR=/opt/mpi export PATH=$MPIDIR:$MPIDIR/bin:$PATH export LD_LIBRARY_PATH=$MPIDIR/lib export P4_RSHCOMMAND=rsh export SCM_MACHINEFILE=$TMPDIR/machines export SCMWISH="" export NSCM=4 export P4_GLOBMEMSIZE=16000000 export GFORTRAN_UNBUFFERED_ALL=y #ADF environment export TMPDIR=/scratch export ADFHOME=/opt/adf2006.01 export ADFBIN=$ADFHOME/bin export ADFRESOURCES=$ADFHOME/atomicdata export SCMLICENSE=$ADFHOME/license export SCM_TMPDIR=$TMPDIR export SCM_USETMPDIR=yes cd /home/username/subdirectory $ADFBIN/adf -n $NSCM < input.in > output.out mv TAPE21 input.t21 rm t21.* rm logfile