[molpro-user] run molpro in parallel with sge

[Javier Díaz Montes]

Hello,

I am trying to run molpro in parallel. That is, I want to execute a molpro  
job in two nodes of a cluster using mpi. However I obtain an error when I  
execute my batch file. Someone could I help me?
I have installed molpro with this rpm molpro-mpp-2006.1-102.p4.rpm.


This is the error:
--------------------------------------------------------------------------
mpirun was unable to determine how many processes to launch for the
following process:

     /home/programs/molpro/molpro-mpp-Linux-i686-i4-2006.1/molprop_2006_1_i4_p4_tcgmsg.exe

You must specify how many processes to launch, via the -np
argument.
--------------------------------------------------------------------------

This is my batch file

#!/bin/bash
#$ -S /bin/bash
#$ -V
#$ -cwd
#$ -pe mpich 2

/home/programs/molpro/bin/molpro is2qrtbt.com


And this is the molpro execution file:

#!/bin/sh
TMPDIR=/state/partition2/$JOB_ID
mkdir $TMPDIR
MOLPRO_CONFIG="\
-G 8000000 \
-d$TMPDIR \
-I$TMPDIR \
-W$SGE_O_WORKDIR \
-m7272727 \
-K131072 \
-B64 \
--tcgmsg \
-lmpirun \
--environment MOLPRO_COMPILER=ifort9.1 \
--environment MOLPRO_MXMBLK=0064 \
--environment MOLPRO_MXMBLN=0064 \
--environment MOLPRO_CACHE=0012288 \
--environment MOLPRO_UNROLL=2 \
--environment MOLPRO_MINDGM=5000 \
--environment MOLPRO_MINDGC=5000 \
--environment MOLPRO_MINDGR=5000 \
--environment MOLPRO_MINDGL=5000 \
--environment MOLPRO_MINDGV=5000 \
--environment MOLPRO_FLOPMXM=001961 \
--environment MOLPRO_FLOPDGM=001961 \
--environment MOLPRO_FLOPMXV=001302 \
--environment MOLPRO_FLOPDGV=001302 \
-x  
/home/programs/molpro/molpro-mpp-Linux-i686-i4-2006.1/molprop_2006_1_i4_p4_tcgmsg.exe  
\
-L /home/programs/molpro/molpro-mpp-Linux-i686-i4-2006.1/ \
";
export MOLPRO_CONFIG
exec /home/programs/molpro/molpro-mpp-Linux-i686-i4-2006.1/molpro $*



Thanks,
Javi


-- 
+---------------------------------------------------------------+
Javier Diaz Montes
PhD Candidate
Grupo de Quimica Computacional y Computacion de Alto Rendimiento.
Departamento de Tecnologias y Sistemas de Informacion.
Escuela Superior de Informatica.
Universidad de Castilla-La Mancha.
Paseo de la Universidad, 4; 13071 Ciudad Real; SPAIN
Tel.: 34-926295300; Ext: 3724
e-mail: javier.diaz at uclm.es
+---------------------------------------------------------------+