Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

Alex Granovsky
gran@classic.chem.msu.su

If you are not, you can either ask to recompile OpenMPI
on you cluster, or create proper list of nodes using some scripting.  

E.g., on PBS cluster with Intel MPI one could use something like follows:

#!/bin/sh
#PBS -N ff
#PBS -j oe -l walltime=10:00
. /opt/intel/mpi/3.2.1/bin/mpivars.sh
export I_MPI_DEVICE=rdssm
nodes=$(sort -u $PBS_NODEFILE |grep -c ^)
ranks=$(grep -c ^ $PBS_NODEFILE)
#commands commented out below need to be run once for Intel MPI
#echo "MPD_SECRETWORD=nosecrets" > $HOME/.mpd.conf
#chmod 600 $HOME/.mpd.conf
mpdboot -r ssh -n $nodes -f $PBS_NODEFILE
mpiexec -perhost 8 -n $ranks $HOME/firefly -r -f -p -daf 2 -i $HOME/test1.inp -o $HOME/test1.$ranks.out -t /tmp/ffx -ex $HOME
mpdallexit

in PBS script. With SGE and OpenMPI, things should be similar enough.

Regards,
Alex Granovsky


On Tue Feb 8 '11 10:55pm, Jonas Baltrusaitis wrote
--------------------------------------------------
>Alex, yes, it's OpenMPI and I am using openmpi FF version

>On Sun Feb 6 '11 11:46pm, Alex Granovsky wrote
>----------------------------------------------
>>Hi,

>>what is the recommended MPI version on this cluster? Is it mpich,
>>or maybe something different like OpenMPI?

>>Regards,
>>Alex Granovsky

>>On Sun Feb 6 '11 0:29am, Jonas Baltrusaitis wrote
>>-------------------------------------------------
>>>I am having problems running jobs on SGE cluster. Computes are called compute-x-x. When I submit #$ -pe orte 16, e.g. I would like a job to run on two 8 core nodes, how do I specify that in procgrp file?

>>>local 7 is the first line, but what about the second line? It could be any compute node, e.g. I do not know which one is going to be as SGE is going to assign it. So how do I specify second line in procgrp file?

>>>Jonas