[molpro-user] Molpro 2006.1 on IBM power6 under AIX5.3

John Travers jtravers70 at yahoo.com
Sat Feb 21 19:44:38 GMT 2009

Dear molpro users,

         We installed molpro 2006.1 on a new ibm power6 system (32cpu/node) using both lapi and mpi. The compilation went smoothly, but the execution behaved strangely. For the same test job, e.g., SCF-HF of water, sometimes the program ended successfully, but sometime the program was initiated (print out a few lines of the output) but just hanging there without proceeding. In other circumstance, the program stopped and complained the insufficient memory, which is not possible for a water SCF calculation. One thing I should mention is that our system manager decided to turn the asynchronous I/O off, so when I compiled GA-4-1-1, I set NOAIO=yes. 

Do you guys see this kind of things before? any insights? Thank you very much.

Best wishes


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