Dear molpro users,
If you do not have opteron machines then I apologize for this email which will be of no interest to you.
If you do have opteron machines then in order to build a working parallel 64-bit molpro build with the portland compiler then the global arrays libraries need to be rebuilt with a modification. Edit the file g/src/global/config.h to change
/*#define AVOID_MA_STORAGE */
to
#define AVOID_MA_STORAGE
Then do:
make TARGET=LINUX64 FC=/usr/pgi/linux86-64/5.1/bin/pgf90
After running benchmarks on a dual opteron system this doesn't appear to have a noticeable effect on performance (see g/README for information on when this change can increase performance).
Several patches to make the configuration process easier on opteron have been deposited recently so run patcher if you haven't done so in a while.
Opteron specific build information has been collected together here: http://www.molpro.net/supported/opteron.php
Best wishes, Nick Wilson
