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

Morimoto Kenji morimoto at hpc.co.jp
Thu Sep 1 01:10:07 BST 2005


To prevent this problem, I used to make makedepend wih gcc
by the command 'gcc -o makedepend makedepend.c' in the 
'utilities' directory in advance.


Ross Nobes 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,
> Ross
>>-----Original Message-----
>>From: Jacek Klos [mailto:jakl at tiger.chem.uw.edu.pl]
>>Sent: 31 August 2005 13:56
>>To: molpro-user at molpro.net
>>Cc: Ross Nobes
>>Subject: Re: Molpro 2002.6 on Altix Itanium 2/Problem with Molcas
>>Dear Ross,
>>Thank you very much. Indeed, changing -O2 optimization to -O1
>>for compilation of angular.f automagically worked! Now molpro 2002.6
>>linked with no problems.
>>I tried changing to -O3 and remove -O option altogether but didnt try
>>out -O1. Thanks for this hint.
>>Best regards
>>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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