[molpro-user] Problem with parallel mrci

[John Travers]

 Dear Molpro users,

I had a strange problem running mrci jobs in parallel. For a test calculation by requesting totally 12 CPUs, if I assigned 3 CPUs per node, the calculation finished smoothly. But if I requested 4 CPUs per node then the calculation stopped at a point when the program started to calculate the cluster corrections for the MRCISD energy and never complete. 

The Molpro version is 2010.1 patched at the level of 23. I compiled with openmpi-1.5.3&intel-12.0. After the compilation, I run the test jobs and no error was found. The configuration of the computer node is 8 CPU with 32 Gb mem. My test mrci job uses less 2gb mem per CPU. 

Any insight?

Thanks

John




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