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<DIV>Dear Manhui, </DIV>
<DIV>Thanks a lot for your kind reply.</DIV>
<DIV>The input and output files are attached to this email. </DIV>
<DIV>Thanks a gain</DIV>
<DIV>Best wishes</DIV>
<DIV>Shireen</DIV>
<DIV><BR> </DIV>
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<B><SPAN style="FONT-WEIGHT: bold">From:</SPAN></B> Manhui Wang <wangm9@cardiff.ac.uk><BR><B><SPAN style="FONT-WEIGHT: bold">To:</SPAN></B> Shireen Falah <shiro_he@yahoo.com><BR><B><SPAN style="FONT-WEIGHT: bold">Sent:</SPAN></B> Wed, October 6, 2010 10:37:52 AM<BR><B><SPAN style="FONT-WEIGHT: bold">Subject:</SPAN></B> Re: [molpro-user] inconsistent memory problem<BR></FONT><BR><BR>Shireen Falah wrote:<BR>> Dear Manhui,<BR>> Thanks a lot for your reply.<BR>> The molpro version I am using is mpp 2008.1-5 (patch 5). Are you saying<BR>> that it is a bug that cannot be fixed in molpro 2008?<BR>Not really. Compared with 2008.1, the functionality is essentially the<BR>same as in 2010.1, but many bug fixes and improvements have been added.<BR>If you could provide the full input/output, I would investigate it.<BR>> We do not have 2010.1!<BR>> Best regards<BR>> Shireen<BR>> <BR>> <BR>> <BR>>
------------------------------------------------------------------------<BR>> *From:* Manhui Wang <<A href="mailto:wangm9@cardiff.ac.uk" rel=nofollow target=_blank ymailto="mailto:wangm9@cardiff.ac.uk">wangm9@cardiff.ac.uk</A>><BR>> *To:* Shireen Falah <<A href="mailto:shiro_he@yahoo.com" rel=nofollow target=_blank ymailto="mailto:shiro_he@yahoo.com">shiro_he@yahoo.com</A>><BR>> *Sent:* Tue, October 5, 2010 7:05:34 PM<BR>> *Subject:* Re: [molpro-user] inconsistent memory problem<BR>> <BR>> Dear Sherin,<BR>> <BR>> Which version of Molpro are you using? The current release is 2010.1.<BR>> Does it still fail with 2010.1?<BR>> <BR>> Best regards,<BR>> Manhui<BR>> <BR>> Shireen Falah wrote:<BR>>> Dear Molpro people,<BR>>> I am trying to run a calculations CASSCF calculations using molpro but I<BR>>> have a continuously crashing job due to "memory reasons".<BR>>> I always have some
error message like:<BR>>> <BR>>> "/USED MEMORY IN cislow: 39606842 39655096<BR>>> FREE MEMORY IN cislow: 39603930583960344804<BR>>> ? Error<BR>>> ? Inconsistent memory<BR>>> ? The problem occurs in check_address/"<BR>>> <BR>>> I have installed the latest patch (patch 5) but the same error still<BR>>> persist. I am using 2 processors to run the calculations....<BR>>> I have tried many values for the memory starting from 200 to 40000! I<BR>>> also tried to use the default memory but it did not solve it!<BR>>> Would you please help me how to solve this memory problem ?<BR>>> note: my input file is shown below.<BR>>> <BR>>> Thanks in advance<BR>>> Best regards<BR>>> Sherin Alfalah<BR>>> <BR>>><BR>>
---------------------------------------------------------------------------<BR>>> *Input file: *<BR>>> /memory,4000,M<BR>>> file,2,........................../min.wfu<BR>>> basis=VDZ<BR>>> geomtyp=xyz<BR>>> geometry={<BR>>> 32<BR>>> minimum geometry (ground state)<BR>>> /<BR>>> /}<BR>>> {hf;<BR>>> wf,charge=0,spin=0}<BR>>> optg,coord=bmat<BR>>> put, molden, retinal-min-rhf-cas.molden/<BR>>> /gprint,orbitals,civector/<BR>>> /multi<BR>>> START,2140.2;<BR>>> !rotate 33.1 41.1<BR>>> occ,57;<BR>>> closed,45;<BR>>> wf,charge=0,spin=0;<BR>>> state,2;<BR>>> orbital 2140.2<BR>>> natorb, Print,ci;<BR>>> put, molden, rEtinal-min-rhf-cas2.molden<BR>>> ci; noexc<BR>>> state 2<BR>>> save, 6000.2<BR>>> dm, 8000.2<BR>>> /<BR>>> <BR>>> <BR>>> <BR>>>
<BR>>><BR>>><BR>>> ------------------------------------------------------------------------<BR>>><BR>>> _______________________________________________<BR>>> Molpro-user mailing list<BR>>> <A href="mailto:Molpro-user@molpro.net" rel=nofollow target=_blank ymailto="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</A> <mailto:<A href="mailto:Molpro-user@molpro.net" rel=nofollow target=_blank ymailto="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</A>><BR>>> http://www.molpro.net/mailman/listinfo/molpro-user<BR>> <BR>> -- <BR>> -----------<BR>> Manhui Wang<BR>> School of Chemistry, Cardiff University,<BR>> Main Building, Park Place,<BR>> Cardiff CF10 3AT, UK<BR>> Telephone: +44 (0)29208 76637<BR>> <BR><BR>-- <BR>-----------<BR>Manhui Wang<BR>School of Chemistry, Cardiff University,<BR>Main Building, Park Place,<BR>Cardiff CF10 3AT, UK<BR>Telephone: +44
(0)29208 76637<BR></DIV></DIV></DIV><BR></DIV></DIV></DIV><BR></DIV></DIV></div><br>
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