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== ADF 2006 Script == | == ADF 2006 Script == | ||
#! /bin/bash | #! /bin/bash | ||
# queue system setup: | # queue system setup: | ||
# pe request | # pe request | ||
#$ -pe n0 6 | #$ -pe n0 6 | ||
#ADF environment | #ADF environment | ||
export ADFHOME=/opt/adf2006.01 | export ADFHOME=/opt/adf2006.01 | ||
export ADFBIN=$ADFHOME/bin | export ADFBIN=$ADFHOME/bin | ||
export ADFRESOURCES=$ADFHOME/atomicdata | export ADFRESOURCES=$ADFHOME/atomicdata | ||
export SCMLICENSE=$ADFHOME/license | export SCMLICENSE=$ADFHOME/license | ||
export SCM_TMPDIR=$TMPDIR | export SCM_TMPDIR=$TMPDIR | ||
export SCM_USETMPDIR=yes | export SCM_USETMPDIR=yes | ||
#MPI | #MPI | ||
export MPIDIR=/opt/mpi | export MPIDIR=/opt/mpi | ||
export PATH=$MPIDIR:$MPIDIR/bin:$PATH | export PATH=$MPIDIR:$MPIDIR/bin:$PATH | ||
export LD_LIBRARY_PATH=$MPIDIR/lib | export LD_LIBRARY_PATH=$MPIDIR/lib | ||
export P4_RSHCOMMAND=rsh | export P4_RSHCOMMAND=rsh | ||
export SCM_MACHINEFILE=$TMPDIR/machines | export SCM_MACHINEFILE=$TMPDIR/machines | ||
export SCMWISH="" | export SCMWISH="" | ||
export NSCM=6 | export NSCM=6 | ||
export P4_GLOBMEMSIZE=32000000 | export P4_GLOBMEMSIZE=32000000 | ||
export GFORTRAN_UNBUFFERED_ALL=y | export GFORTRAN_UNBUFFERED_ALL=y | ||
cd /home/pmiro/Water/ | cd /home/pmiro/Water/ | ||
$ADFBIN/adf -n $NSCM < aigua.in > aigua.out | $ADFBIN/adf -n $NSCM < aigua.in > aigua.out | ||
== DLPOLY Script == | == DLPOLY Script == | ||
== NWChem Script == | == NWChem Script == | ||
Revision as of 15:17, 22 August 2007
11 Dual Intel Xeon processor at 3.06GHz
Queues
There are 2 queues, n0 and n1 with 12 nodes each one.
Avaliable Programs
ADF 2006 Script
#! /bin/bash # queue system setup: # pe request #$ -pe n0 6 #ADF environment 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 #MPI 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=6 export P4_GLOBMEMSIZE=32000000 export GFORTRAN_UNBUFFERED_ALL=y cd /home/pmiro/Water/ $ADFBIN/adf -n $NSCM < aigua.in > aigua.out