Infi

11 Dual Intel Xeon processor at 3.06GHz

Queues

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

We run SGE 6.1, that has many new features, like boolean expressions for hosts, queues, etc. manual here

Avaliable Programs

DLPOLY 2

NWChem

ADF 2006

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

#! /bin/bash
# queue system setup:
# pe request
#$ -pe n0 8

export LD_LIBRARY_PATH=$MPIDIR/lib
export DLPOLYPATH=/home/pmiro/dlpoly_MPI/execute
export P4_RSHCOMMAND=rsh
export MACHINEFILE=$TMPDIR/machines
export NCPUS=8

cd /home/pmiro/Bola/SO4Simulation/DownTemp/02/

/opt/mvapich-0.9.9/bin/mpirun -np $NCPUS -machinefile MACHINEFILE $DLPOLYPATH/DLPOLY.X

DLPOLY Scaling

System with 27336 Atoms

      Shared Nodes 
NCPUS    %     Time 1ns (Days)
  1     100         52
  2     203         26
  3     268         19
  4     369         14
  5     428         12
  6     465         11
  7     499         10
  8     557          9
  9     565          9
 10     702          8
 11     732          9

      Non-Shared Nodes 
NCPUS    %     Time 1ns (Days)
  1     100         52
  2     196         26
  4     368         14