Opteron Portland Compiler

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: 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