Opteron Portland Compiler


[ Molcas user's WWWBoard ]

Posted by Dominik Kroener on November 25, 2003 at 18:58:52:

Hallo,

I managed to compile 32-bit MOLCAS 5.4 (113) on opteron (SuSE SLES 8 Linux) with the 3.3 beta of global arrays using Portland compiler 5.1 after editing some configure files. Althought I get some warnings about missing include files:
---------------------------------------------------------
Warning: Could not locate include file 'global.fh' for file 'bcirc.f'
Warning: Could not locate include file 'msgtypesf.h' for file 'bcirc.f'
Warning: Could not locate include file 'tcgmsg.fh' for file 'bcirc.f'
Warning: Could not locate include file 'global.fh' for file 'bctwoham.f'
Warning: Could not locate include file 'msgtypesf.h' for file 'bctwoham.f'
Warning: Could not locate include file 'tcgmsg.fh' for file 'bctwoham.f'
Warning: Could not locate include file 'eaf.fh' for file 'eafmod.f'
Warning: Could not locate include file 'global.fh' for file 'gamod.f'
Warning: Could not locate include file 'msgtypesf.h' for file 'gamod.f'
Warning: Could not locate include file 'tcgmsg.fh' for file 'gamod.f'
Warning: Could not locate include file 'msgtypesf.h' for file 'tcgmsgmod.f'
Warning: Could not locate include file 'global.fh' for file 'tskman.f'
Warning: Could not locate include file 'confname.h' for file 'timingc.c'
Warning: Could not locate include file 'stdarg.h' for file 'forprintf.c'
Warning: Could not locate include file 'dir.h' for file 'getmipidir.c'
Warning: Could not locate include file 'sys\stat.h' for file 'stepoutput.c'
-----------------------------------------------------------
all tests have passed and the version seems to work fine. But using the same configuration, but changing to 64-bit (adding -i8 etc.) MOLCAS compiles with the same warnings (see above), but
will crash in the middle of the first test job:
----------------------------------------------------------
...
*******************************************
* *
* R I G I D - R O T O R A N A L Y S I S *
* *
*******************************************

j(Max): 5

Rotor Type: Linear Rotor
Asymmetry parameter: -1.000
Prolate = -1
Oblate = 1


Rotational energies / cm-1

E(J= 0) = 0.000

E(J= 1) = 136.560

E(J= 2) = 409.681

E(J= 3) = 819.363

E(J= 4) = 1365.605

E(J= 5) = 2048.407


*****************************************************
******** Pr--- Stop Module: seward at Die Nov 25 17:52:12 CET 2003 /rc=98 ---
Non-zero return code - check program input/output
--- Stop Module: auto at Die Nov 25 17:52:12 CET 2003 /rc=98 ---
----------------------------------------------------------------
Global arrays 3.3 beta works fine with 64-bit, I compiled it seperately with Portland compilers and the test run passed. What is the origin of the crash and do the warnings matter?

Is there any chance to get MOLCAS running 64-bit on opteron with Portland compilers by using appropriate compiler flags or are there major changes in the source required for a working 64-bit version? Will there be a patch available soon?

Regards, Dominik Kroener


Follow Ups:



Post a Followup

Name:
E-Mail:

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:


[ Follow Ups ] [ Post Followup ] [ Molcas user's WWWBoard ]