Infi

11 Dual Intel Xeon processor at 3.06GHz

Queues

There are 2 queues, n0 and n1 with 12 nodes each one.

Avaliable Programs

DLPOLY 2

NWChem

ADF 2006

ADF 2006 Script

1. ! /bin/bash
2. queue system setup:
3. pe request
4. $ -pe n0 6

1. 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

1. 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