[molpro-user] parallel running molpro 2009.1

John Travers jtravers70 at yahoo.com
Wed Feb 24 03:42:28 GMT 2010

Dear All,

        We had some strange situations when running molrpo (2009.1 patch 26) on a linux box with 2 quadcore Xeon E5410. molpro was compiled with intel fortran 11.1, mpich2-1.3a1 (we also tried other versions but got the same results) and MKL- (the configuration file is attached). The compilation was successful. Running a simple test calculation (close-shell CCSD(T) with a large basis set), we found the parallel scaling stopped (especially the time for the election integral) when requesting with more than 4 cpus. The mpich2 was compiled with icc/ifort, and the communication device is ch3:nemesis. Any suggestion?

Thank you!

Best wishes


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