<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 style="font-family: times new roman,new york,times,serif; font-size: 12pt;">Dear Manhui, <div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;">
<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>
<div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><br>
<div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><font face="Tahoma" size="2">
<hr size="1">
<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><span><a target="_blank" href="http://www.molpro.net/pipermail/molpro-user/2006-October/001994.html">http://www.molpro.net/pipermail/molpro-user/2006-October/001994.html</a></span><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 rel="nofollow"
ymailto="mailto:wangm9@cardiff.ac.uk" target="_blank" href="mailto:wangm9@cardiff.ac.uk">wangm9@cardiff.ac.uk</a>><br>>> *To:* Shireen
Falah <<a rel="nofollow" ymailto="mailto:shiro_he@yahoo.com" target="_blank" href="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 rel="nofollow" ymailto="mailto:wangm9@cardiff.ac.uk" target="_blank" href="mailto:wangm9@cardiff.ac.uk">wangm9@cardiff.ac.uk</a> <mailto:<a rel="nofollow" ymailto="mailto:wangm9@cardiff.ac.uk" target="_blank" href="mailto:wangm9@cardiff.ac.uk">wangm9@cardiff.ac.uk</a>>><br>>>> *To:* Shireen Falah <<a rel="nofollow" ymailto="mailto:shiro_he@yahoo.com" target="_blank" href="mailto:shiro_he@yahoo.com">shiro_he@yahoo.com</a> <mailto:<a rel="nofollow" ymailto="mailto:shiro_he@yahoo.com" target="_blank" href="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
rel="nofollow" ymailto="mailto:Molpro-user@molpro.net" target="_blank" href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a> <mailto:<a rel="nofollow" ymailto="mailto:Molpro-user@molpro.net" target="_blank" href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a>><br>>> <mailto:<a rel="nofollow" ymailto="mailto:Molpro-user@molpro.net" target="_blank" href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a> <mailto:<a rel="nofollow" ymailto="mailto:Molpro-user@molpro.net" target="_blank" href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a>>><br><span>>>>> <a target="_blank" href="http://www.molpro.net/mailman/listinfo/molpro-user">http://www.molpro.net/mailman/listinfo/molpro-user</a></span><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 rel="nofollow" ymailto="mailto:Molpro-user@molpro.net" target="_blank" href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br>>> <a rel="nofollow" target="_blank" href="http://www.molpro.net/mailman/listinfo/molpro-user">http://www.molpro.net/mailman/listinfo/molpro-user</a><br>> _______________________________________________<br>> Molpro-user mailing list<br>> <a rel="nofollow" ymailto="mailto:Molpro-user@molpro.net" target="_blank" href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br>> <a rel="nofollow" target="_blank" href="http://www.molpro.net/mailman/listinfo/molpro-user">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>
</div></div>
</div><br>
</body></html>