[molpro-user] Compiling molpro2010 - parallel version

[Andy May]

Holger,

I'm afraid we don't have access to an AIX machine so are unable to test 
Molpro on AIX. I suggest to contact the Global Arrays mailing list in 
order to get at least the GA test program building:

http://groups.google.com/group/hpctools

For Linux, please can you send the CONFIG file from the build?

Best wishes,

Andy

On 15/06/11 11:03, Holger Naundorf wrote:
> 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
>
>