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ADF 2006 | ADF 2006 | ||
== Queues == | |||
== 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 | |||
== DLPOLY Script == | |||
== NWChem Script == | |||
Revision as of 15:12, 22 August 2007
11 Dual Intel Xeon processor at 3.06GHz
Avaliable Programs
DLPOLY 2 NWCHEM ADF 2006
Queues
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