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

Andy May MayAJ1 at cardiff.ac.uk
Tue Feb 24 11:37:47 GMT 2009


At the time of 2006.1 release the stable Global Arrays version (4-0-1)
contained broken include files, so we included fixed copies directly in

In more recent versions of GA these header files have changed
significantly, so it is quite likely that there is a clash between what
is in your 4-1-1 GA library and the 4-0-1 include files in Molpro
2006.1. The easiest way to fix this is to link against GA 4-0-1 as
recommended in the Molpro 2006.1 documentation.

For Molpro 2008.1 onwards we use the include files directly from GA
since they are now fixed.

Best wishes,


John Travers wrote:
> 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
> JT
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