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[http://aliga.iciq.es/wiki/index.php/DL_POLY_2 DLPOLY 2] | [http://aliga.iciq.es/wiki/index.php/DL_POLY_2 DLPOLY 2] | ||
NWCHEM | [http://aliga.iciq.es/wiki/index.php/NWCHEM NWChem] | ||
ADF 2006 | [http://aliga.iciq.es/wiki/index.php/ADF_2006 ADF 2006] | ||
== ADF 2006 Script == | == ADF 2006 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