<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman, new york, times, serif;font-size:12pt"><DIV>Dear Manhui, </DIV>
<DIV>Thank you for your email. I have fixed the number of active orbitals problem but still I get the same error message when I run the job using 2 processors (even after changing the memory) but the job went fine and finished probably when using one processor. </DIV>
<DIV>I wonder how can I run the same job using 2 processors? </DIV>
<DIV>I would appreciate any help. </DIV>
<DIV>Thanks a lot</DIV>
<DIV>Best regards</DIV>
<DIV>Shireen<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">Cc:</SPAN></B> molpro-user@molpro.net<BR><B><SPAN style="FONT-WEIGHT: bold">Sent:</SPAN></B> Thu, October 14, 2010 3:16:48 PM<BR><B><SPAN style="FONT-WEIGHT: bold">Subject:</SPAN></B> Re: [molpro-user] inconsistent memory problem<BR></FONT><BR>Dear Shireen.<BR><BR>I have tried the input, but slightly changed the memory item:<BR><BR>< memory,250,m<BR><BR>> memory,4000,M<BR><BR>I have not seen the inconsistent memory problem you mentioned, but it<BR>failed with<BR><BR>1PROGRAM * CI (Multireference internally contracted CI) Authors:<BR>H.-J. Werner, P.J. Knowles, 1987<BR><BR><BR>TOO MANY ACTIVE ORBITALS: 43 THIS VERSION ALLOWS 32<BR><BR><BR>This error was explained at previous
discussion:<BR><BR>http://www.molpro.net/pipermail/molpro-user/2006-October/001994.html<BR><BR><BR>Best wishes,<BR>Manhui<BR><BR>Andy May wrote:<BR>> Shireen.<BR>> <BR>> I see earlier that you mention you do not have 2010.1, but certainly you<BR>> are licensed for this version, so I recommend to upgrade your<BR>> installation regardless.<BR>> <BR>> Best wishes,<BR>> <BR>> Andy<BR>> <BR>> On 12/10/10 21:10, Shireen Falah wrote:<BR>>> Dear Manhui,<BR>>> Thanks a lot for your kind reply.<BR>>> The input and output files are attached to this email.<BR>>> Thanks a gain<BR>>> Best wishes<BR>>> Shireen<BR>>><BR>>> <BR>>><BR>>> ------------------------------------------------------------------------<BR>>> *From:* Manhui Wang <<A href="mailto:wangm9@cardiff.ac.uk" ymailto="mailto:wangm9@cardiff.ac.uk">wangm9@cardiff.ac.uk</A>><BR>>> *To:* Shireen
Falah <<A href="mailto:shiro_he@yahoo.com" ymailto="mailto:shiro_he@yahoo.com">shiro_he@yahoo.com</A>><BR>>> *Sent:* Wed, October 6, 2010 10:37:52 AM<BR>>> *Subject:* Re: [molpro-user] inconsistent memory problem<BR>>><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" ymailto="mailto:wangm9@cardiff.ac.uk">wangm9@cardiff.ac.uk</A> <mailto:<A href="mailto:wangm9@cardiff.ac.uk" ymailto="mailto:wangm9@cardiff.ac.uk">wangm9@cardiff.ac.uk</A>>><BR>>>> *To:* Shireen Falah <<A href="mailto:shiro_he@yahoo.com" ymailto="mailto:shiro_he@yahoo.com">shiro_he@yahoo.com</A> <mailto:<A href="mailto:shiro_he@yahoo.com" 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" ymailto="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</A> <mailto:<A href="mailto:Molpro-user@molpro.net" ymailto="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</A>><BR>>> <mailto:<A href="mailto:Molpro-user@molpro.net" ymailto="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</A> <mailto:<A href="mailto:Molpro-user@molpro.net" ymailto="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</A>>><BR>>>>> http://www.molpro.net/mailman/listinfo/molpro-user<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>>> 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>>><BR>>> _______________________________________________<BR>>> Molpro-user mailing list<BR>>> <A href="mailto:Molpro-user@molpro.net" ymailto="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</A><BR>>> <A href="http://www.molpro.net/mailman/listinfo/molpro-user" target=_blank>http://www.molpro.net/mailman/listinfo/molpro-user</A><BR>> _______________________________________________<BR>> Molpro-user mailing list<BR>> <A href="mailto:Molpro-user@molpro.net" ymailto="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</A><BR>> <A href="http://www.molpro.net/mailman/listinfo/molpro-user" target=_blank>http://www.molpro.net/mailman/listinfo/molpro-user</A><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>
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