<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Ganga,<div><br></div><div>63 million contracted parameters in the MRCI with 4 roots is a pretty large calculation, so I would guess you still haven't given it quite enough memory. Try at least 800 mw or more.</div><div><br></div><div>-Kirk</div><div><br><div><div>On Jul 15, 2009, at 11:20 PM, Ganga Periyasamy wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div dir="ltr">Dear Molpro Users,<div> I am trying to do MR-CI calculation and always getting this error message. I increased my memory upto "memory, 600, m". But still it doesnot help. Could you please kindly help me how to solve this problem.</div> <div><br></div><div>Thanks in advance</div><div>Ganga</div><div><br></div><div><div> Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged)</div><div><br></div><div> Coulomb and exchange operators available. No transformation done.</div> <div><br></div><div> Number of p-space configurations: 4</div><div><br></div><div> Reference wavefunction optimized for reference space (refopt=1)</div><div><br></div><div> State Reference Energy</div><div> 1 -109.17499275</div> <div> 2 -108.72550767</div><div> 3 -108.67749324</div><div> 4 -108.65777975</div><div><br></div></div><div><br></div><div><div> Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.86D-05</div> <div> Number of N-2 electron functions: 1024</div><div> Number of N-1 electron functions: 3465280</div><div><br></div><div> Number of internal configurations: 566196</div><div> Number of singly external configurations: 61541692</div> <div> Number of doubly external configurations: 1318728</div><div> Total number of contracted configurations: 63426616</div><div> Total number of uncontracted configurations: 3020454784</div><div> insufficient memory available - require 149010048 have</div> <div> 69206755</div><div> the request was for real words</div><div><br></div><br><div class="gmail_quote">On Wed, Jul 15, 2009 at 2:00 PM, <span dir="ltr"><<a href="mailto:molpro-user-request@molpro.net">molpro-user-request@molpro.net</a>></span> wrote:<br> <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">Send Molpro-user mailing list submissions to<br> <a href="mailto:molpro-user@molpro.net">molpro-user@molpro.net</a><br> <br> To subscribe or unsubscribe via the World Wide Web, visit<br> <a href="http://www.molpro.net/mailman/listinfo/molpro-user" target="_blank">http://www.molpro.net/mailman/listinfo/molpro-user</a><br> or, via email, send a message with subject or body 'help' to<br> <a href="mailto:molpro-user-request@molpro.net">molpro-user-request@molpro.net</a><br> <br> You can reach the person managing the list at<br> <a href="mailto:molpro-user-owner@molpro.net">molpro-user-owner@molpro.net</a><br> <br> When replying, please edit your Subject line so it is more specific<br> than "Re: Contents of Molpro-user digest..."<br> <br> <br> Today's Topics:<br> <br> 1. problem of parallel MCSCF calculation (Jingjing Zheng)<br> 2. Re: problem of parallel MCSCF calculation (Peter Knowles)<br> <br> <br> ----------------------------------------------------------------------<br> <br> Message: 1<br> Date: Tue, 14 Jul 2009 12:00:08 -0500<br> From: Jingjing Zheng <<a href="mailto:zheng@comp.chem.umn.edu">zheng@comp.chem.umn.edu</a>><br> Subject: [molpro-user] problem of parallel MCSCF calculation<br> To: molpro <<a href="mailto:molpro-user@molpro.net">molpro-user@molpro.net</a>><br> Message-ID: <<a href="mailto:A9B68888-0249-4EEB-B320-B667815E1D1A@comp.chem.umn.edu">A9B68888-0249-4EEB-B320-B667815E1D1A@comp.chem.umn.edu</a>><br> Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes<br> <br> Dear All,<br> <br> I met a problem when I run a MCSCF calculation using parallel code of<br> Molpro both version 2006.1(patch 148) and 2008 (patch 5). It can run<br> without problem using the serial code.<br> <br> The job crashed after entering MULTI code, and here is the error<br> message. I found the similar problem in the mail list, but there is no<br> answer there. Any suggestions are appreciated!<br> <br> ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY<br> CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME<br> <br> USED MEMORY IN cislow: 4813 18383 18383<br> 18383 18383 18383 18383 18383 18383 18383<br> FREE MEMORY IN cislow:<br> 1099995087109998151710999815171099981517109998151710999815171099981517109998151710999815171099981517<br> ? Error<br> ? Inconsistent memory<br> ? The problem occurs in check_address<br> <br> GLOBAL ERROR fehler on processor 0<br> <br> <br> My input file is:<br> <br> ***,butoxy<br> memory,400,M<br> gprint,basis,orbitals<br> geomtyp=xyz<br> geometry={<br> nosym;noorient;<br> 14<br> <br> C , -1.384361 , 0.403657 , -0.009933<br> C , -0.084521 , -0.385233 , -0.005979<br> C , 1.138686 , 0.523850 , 0.006073<br> C , 2.445775 , -0.259679 , 0.000215<br> O , -2.527285 , -0.343813 , 0.004909<br> H , -1.447091 , 1.060205 , 0.877246<br> H , -1.432124 , 1.105553 , -0.858653<br> H , -0.075378 , -1.042750 , 0.866209<br> H , -0.062431 , -1.029494 , -0.888118<br> H , 1.104962 , 1.188409 , -0.861553<br> H , 1.100983 , 1.169702 , 0.887687<br> H , 3.310094 , 0.402925 , 0.009744<br> H , 2.510880 , -0.909978 , 0.873214<br> H , 2.514911 , -0.889633 , -0.887294<br> }<br> <br> basis=vdz<br> {hf;wf,41,1,1;}<br> {multi;occ,22;frozen,0;closed,19;<br> wf,41,1,1;maxiter,20;<br> rotate, 17.1, 20.1;<br> rotate, 22.1, 49.1}<br> <br> <br> <br> <br> <br> ------------------------------<br> <br> Message: 2<br> Date: Tue, 14 Jul 2009 19:49:08 +0100<br> From: Peter Knowles <<a href="mailto:KnowlesPJ@Cardiff.ac.uk">KnowlesPJ@Cardiff.ac.uk</a>><br> Subject: Re: [molpro-user] problem of parallel MCSCF calculation<br> To: Jingjing Zheng <<a href="mailto:zheng@comp.chem.umn.edu">zheng@comp.chem.umn.edu</a>><br> Cc: molpro <<a href="mailto:molpro-user@molpro.net">molpro-user@molpro.net</a>><br> Message-ID: <<a href="mailto:C939D7D5-AD25-4622-B697-0097FB2E011E@Cardiff.ac.uk">C939D7D5-AD25-4622-B697-0097FB2E011E@Cardiff.ac.uk</a>><br> Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes<br> <br> This looks to me like the same problem as in <a href="http://www.molpro.net/pipermail/molpro-user/2009-July/003171.html" target="_blank">http://www.molpro.net/pipermail/molpro-user/2009-July/003171.html</a><br> . If you have fully-patched source code for Molpro 2008.1, or the<br> latest Mac binary, you should not see the problem; unfortunately the<br> supplied linux binaries do not yet include the fix, but will soon.<br> Peter<br> On 14 Jul 2009, at 18:00, Jingjing Zheng wrote:<br> <br> > Dear All,<br> ><br> > I met a problem when I run a MCSCF calculation using parallel code of<br> > Molpro both version 2006.1(patch 148) and 2008 (patch 5). It can run<br> > without problem using the serial code.<br> ><br> > The job crashed after entering MULTI code, and here is the error<br> > message. I found the similar problem in the mail list, but there is no<br> > answer there. Any suggestions are appreciated!<br> ><br> > ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY<br> > CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME<br> ><br> > USED MEMORY IN cislow: 4813 18383 18383<br> > 18383 18383 18383 18383 18383 18383 18383<br> > FREE MEMORY IN cislow:<br> > 1099995087109998151710999815171099981517109998151710999815171099981517109998151710999815171099981517<br> > ? Error<br> > ? Inconsistent memory<br> > ? The problem occurs in check_address<br> ><br> > GLOBAL ERROR fehler on processor 0<br> ><br> ><br> > My input file is:<br> ><br> > ***,butoxy<br> > memory,400,M<br> > gprint,basis,orbitals<br> > geomtyp=xyz<br> > geometry={<br> > nosym;noorient;<br> > 14<br> ><br> > C , -1.384361 , 0.403657 , -0.009933<br> > C , -0.084521 , -0.385233 , -0.005979<br> > C , 1.138686 , 0.523850 , 0.006073<br> > C , 2.445775 , -0.259679 , 0.000215<br> > O , -2.527285 , -0.343813 , 0.004909<br> > H , -1.447091 , 1.060205 , 0.877246<br> > H , -1.432124 , 1.105553 , -0.858653<br> > H , -0.075378 , -1.042750 , 0.866209<br> > H , -0.062431 , -1.029494 , -0.888118<br> > H , 1.104962 , 1.188409 , -0.861553<br> > H , 1.100983 , 1.169702 , 0.887687<br> > H , 3.310094 , 0.402925 , 0.009744<br> > H , 2.510880 , -0.909978 , 0.873214<br> > H , 2.514911 , -0.889633 , -0.887294<br> > }<br> ><br> > basis=vdz<br> > {hf;wf,41,1,1;}<br> > {multi;occ,22;frozen,0;closed,19;<br> > wf,41,1,1;maxiter,20;<br> > rotate, 17.1, 20.1;<br> > rotate, 22.1, 49.1}<br> ><br> ><br> ><br> > _______________________________________________<br> > Molpro-user mailing list<br> > <a href="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> Prof. Peter J. Knowles<br> School of Chemistry, Cardiff University, Main Building, Park Place,<br> Cardiff CF10 3AT, UK<br> Email <a href="mailto:KnowlesPJ@Cardiff.ac.uk">KnowlesPJ@Cardiff.ac.uk</a><br> WWW <a href="http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html" target="_blank">http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html</a><br> <br> <br> <br> <br> <br> ------------------------------<br> <br> _______________________________________________<br> Molpro-user mailing list<br> <a href="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> End of Molpro-user Digest, Vol 12, Issue 8<br> ******************************************<br> </blockquote></div><br></div></div> _______________________________________________<br>Molpro-user mailing list<br><a href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br>http://www.molpro.net/mailman/listinfo/molpro-user<br></blockquote></div><br></div></body></html>