[molpro-user] molpro running on cluster

Martin Weise Martin.Weise at mis.mpg.de
Thu Jul 6 09:16:07 BST 2006


I have a question about running molpro on a cluster.
I set up my own script for submitting molpro to the batch system.
So, after submitting molpro I get the following error message:

ARMCI configured for 2 cluster nodes. Network protocol is 'TCP/IP Sockets'.

 MPP nodes  nproc
 icnode65     1
 icnode70     1
 ga_uses_ma=false, calling ma_init with nominal heap.
 GA-space will be limited to   0.0 words (determined by -G option)
!LICENCE! Password missing on licence token
!LICENCE! Password missing on licence token

The .token file has been copied to INSTLIB/.token, so the file
definitly exists, and the sequential version runs perfectly with it.

I submit the job by this command line:

sgempirun $MOLPROP -rc /opt/app/molpro/bin/molpro.rc $INPUTFILE >& $LOGFILE

It seems as the molpro.rc file is not read, as molpro says :

GA-space will be limited to   0.0 words (determined by -G option)

but this is not true, as this is the content of the molpro.rc file:

-G 8000000 # MA memory
--environment MOLPRO_COMPILER=ifort9.

So the question is, why does the error message about the license appears, and 
maybe how do I have to submit a batch job of molpro to the SGE?

 Martin Weise

This mail sent through IMP: http://horde.org/imp/

More information about the Molpro-user mailing list