[molpro-user] RE: Molpro 2002.6 on Altix Itanium 2/Problem with Molcas angular.f

Jacek Klos jakl at tiger.chem.uw.edu.pl
Wed Aug 31 16:40:59 BST 2005

Dear Ross,
When I ran testjobs with angular.f compiled with -O1 option there were 
many testjobs failures mainly in optimizations. Now
I changed all the options in CONFIG to -O1 and molpro compiled and linked.
After tuning these testjobs which failed previously now run with no 
problem, including ar2_dk_dummy and sf6_dk, and also there is no more
makedepend error appearing. But there were other testjobs, which failed:

Received signal 11 Segmentation violation
**** PROBLEMS WITH TEST JOB tlbr2_opt.test
tlbr2_opt.test: ERRORS DETECTED: non-zero return code ... inspect output
and the rest of tests with TlBr.

Best regards and thank you for help,

Ross wrote:

Dear Jacek,

Please note that the two Douglas-Kroll test jobs (ar2_dk_dummy and
sf6_dk) fail when the Intel 9.0 compilers are used. Also, as you pointed
out in your earlier mail, 'makedepend' does not work correctly when
built with the 9.0 C compiler.

Best wishes,

Jacek A. Klos
Quantum Chemistry Laboratory     |
Department of Chemistry          |
University of Warsaw             |
Pasteura 1 Street                |
02-093 Warsaw                    |
Poland                           |
(+4822)8220211 ext. 213          |
e-mail: jakl at tiger.chem.uw.edu.pl|

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