[molpro-user] Opteron parallel 64-bit build

[Nick Wilson]

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