[molpro-user] Molpro 2006.1 mpirun

[Joseph Lane]

I have just compiled molpro 2006.1 on our SGI Altix system. The test jobs  
all ran fine, and my initial benchmarks look good. However, I can no  
longer submit jobs using our Torque/Maui batch queue system. The  
equivalent scripts with molpro 2002.6 work fine, but it seems the way  
mpirun is used is different.

It seems that molpro 2006.1 is incorrectly guessing the number of cpus  
 from my submission script, and uses a different syntax for mpirun that  
causes the following error

/usr/bin/mpirun -machinefile /usr/spool/PBS/aux//2253.ou019132.otago.ac.nz  
-np 1 /usr/bin/dplace -s1  
/home/qchem/molpro2006.1/bin/molprop_2006_1_i8_ia64_mpi.exe
MPI: bad process count

The number of processors always defaults to 1, irrespective of the number  
of cpus requested.


 From what I can tell, SGI's version of mpirun does not allow the  
"-machinefile" option.


How can I disable this 'automatic' guessing of ncpus so that it behaves  
more similar to molpro 2002.6



Any help would be greatly appreciated



Kind regards




Jo





-- 
Joseph Lane
Department of Chemistry
University of Otago
P.O. Box 56
Dunedin, New Zealand
ph +64 3 479 5378
email : jlane at alkali.otago.ac.nz