[molpro-user] Compiling molpro2010 - parallel version

[Holger Naundorf]

Dear molpro users/developers,
I am in the process of trying to build a parallel version of molpro2010
for Linux and AIX and keep runing into some problems.

On AIX:
I managae to build GA 5.0.2 with TCGMSG - I have not yet managed to make
it compile using the IBM provided MPI libaries. Unfortunately the test
programm up to now also refuses to build, so I cannot be certain if the
build works cleanly. So if there is anyone using GA on AIX who can give
advise on building GA there I would appreciate any tips. 

I can then build molpro either linking against the GA build or using
only the IBM MPI libraries, not using GA. (Only hitch is that i cannot
use the system lapack routines, i have to build with -noblas -nolapack
and use the molpro provided routines, otherwise I end up with
unsatisfied symbols). The resulting binary then fails nearly all tests,
prducing either one of the four errors below (with different numbers for
LEN=... nrest=... lenout=..., but always the same four numbers for the
decompression error...)

---
 ?ERROR IN GLOBAL_CREATE_INT FOR ARRAY   gltskl     LEN=     105 

 GLOBAL ERROR fehler on processor
0                                         

---
 Decompression error, nrest=******  lenout=    -1

 GLOBAL ERROR fehler on processor   0 

---
 ?PROGRAMMING ERROR IN DECOMPRESSION    131060     65536    133123
131059
 Please contact Molpro support

 GLOBAL ERROR fehler on processor   0               

---
 Decompression error, lenout=********  lenbf=   32768

 GLOBAL ERROR fehler on processor   0                    
---
a total of two tests actually pass:

isobutene_mp2.out
c2h4_d2.out

This is the same both for the binary linked with GA and with the IBM MPI

System data:

xlf -qversion
IBM XL Fortran Enterprise Edition for AIX, V11.1
Version: 11.01.0000.0009

uname -a
AIX a42 3 5 00C418EF4C00



On Linux I am just starting the build, but I wanted to see if it works
with the same configuration usiing GA build with TCGMSG. Building GA and
molpro was quite a bit easier, but i end up with a binary producing
exactly the same errors as the build on AIX...

uname -a
Linux cat 2.6.18-194.26.1.el5 #1 SMP Tue Nov 9 12:46:16 EST 2010 x86_64
x86_64 x86_64 GNU/Linux

ifort -V
Intel(R) Fortran Intel(R) 64 Compiler Professional for applications
running on Intel(R) 64, Version 11.1    Build 20090511 Package ID:
l_cprof_p_11.1.038

So before I start experimenting with lots of different compiler versions
and builds using MPI I would like to ask if there is a 'recommended'
build environment (using GA or not, based on which MPI libraries, using
certain compiler versions etc...) for Linux builds. (we use big SMP
machines here, so we do not normally use MPI, so my normal approach for
older molpro versions was using the GA with TCGMSG build, which worked
for older releases...)

Thanks for any hints.

Regards,
Holger Naundorf


-- 
Dr. Holger Naundorf                       naundorf at chemie.fu-berlin.de
Freie Universität Berlin                  FB Biologie, Chemie,Pharmazie
Institut für Chemie                       Phone (++49)(+30)838-55383