[molpro-user] Reg: In sufficient memory error
Ganga Periyasamy
Ganga.Periyasamy at ulg.ac.be
Thu Jul 16 07:20:54 BST 2009
Dear Molpro Users, 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.
Thanks in advance
Ganga
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state
averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 4
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -109.17499275
2 -108.72550767
3 -108.67749324
4 -108.65777975
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.86D-05
Number of N-2 electron functions: 1024
Number of N-1 electron functions: 3465280
Number of internal configurations: 566196
Number of singly external configurations: 61541692
Number of doubly external configurations: 1318728
Total number of contracted configurations: 63426616
Total number of uncontracted configurations: 3020454784
insufficient memory available - require 149010048 have
69206755
the request was for real words
On Wed, Jul 15, 2009 at 2:00 PM, <molpro-user-request at molpro.net> wrote:
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> Today's Topics:
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> 1. problem of parallel MCSCF calculation (Jingjing Zheng)
> 2. Re: problem of parallel MCSCF calculation (Peter Knowles)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 14 Jul 2009 12:00:08 -0500
> From: Jingjing Zheng <zheng at comp.chem.umn.edu>
> Subject: [molpro-user] problem of parallel MCSCF calculation
> To: molpro <molpro-user at molpro.net>
> Message-ID: <A9B68888-0249-4EEB-B320-B667815E1D1A at comp.chem.umn.edu>
> Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes
>
> Dear All,
>
> I met a problem when I run a MCSCF calculation using parallel code of
> Molpro both version 2006.1(patch 148) and 2008 (patch 5). It can run
> without problem using the serial code.
>
> The job crashed after entering MULTI code, and here is the error
> message. I found the similar problem in the mail list, but there is no
> answer there. Any suggestions are appreciated!
>
> ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY
> CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
>
> USED MEMORY IN cislow: 4813 18383 18383
> 18383 18383 18383 18383 18383 18383 18383
> FREE MEMORY IN cislow:
>
> 1099995087109998151710999815171099981517109998151710999815171099981517109998151710999815171099981517
> ? Error
> ? Inconsistent memory
> ? The problem occurs in check_address
>
> GLOBAL ERROR fehler on processor 0
>
>
> My input file is:
>
> ***,butoxy
> memory,400,M
> gprint,basis,orbitals
> geomtyp=xyz
> geometry={
> nosym;noorient;
> 14
>
> C , -1.384361 , 0.403657 , -0.009933
> C , -0.084521 , -0.385233 , -0.005979
> C , 1.138686 , 0.523850 , 0.006073
> C , 2.445775 , -0.259679 , 0.000215
> O , -2.527285 , -0.343813 , 0.004909
> H , -1.447091 , 1.060205 , 0.877246
> H , -1.432124 , 1.105553 , -0.858653
> H , -0.075378 , -1.042750 , 0.866209
> H , -0.062431 , -1.029494 , -0.888118
> H , 1.104962 , 1.188409 , -0.861553
> H , 1.100983 , 1.169702 , 0.887687
> H , 3.310094 , 0.402925 , 0.009744
> H , 2.510880 , -0.909978 , 0.873214
> H , 2.514911 , -0.889633 , -0.887294
> }
>
> basis=vdz
> {hf;wf,41,1,1;}
> {multi;occ,22;frozen,0;closed,19;
> wf,41,1,1;maxiter,20;
> rotate, 17.1, 20.1;
> rotate, 22.1, 49.1}
>
>
>
>
>
> ------------------------------
>
> Message: 2
> Date: Tue, 14 Jul 2009 19:49:08 +0100
> From: Peter Knowles <KnowlesPJ at Cardiff.ac.uk>
> Subject: Re: [molpro-user] problem of parallel MCSCF calculation
> To: Jingjing Zheng <zheng at comp.chem.umn.edu>
> Cc: molpro <molpro-user at molpro.net>
> Message-ID: <C939D7D5-AD25-4622-B697-0097FB2E011E at Cardiff.ac.uk>
> Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes
>
> This looks to me like the same problem as in
> http://www.molpro.net/pipermail/molpro-user/2009-July/003171.html
> . If you have fully-patched source code for Molpro 2008.1, or the
> latest Mac binary, you should not see the problem; unfortunately the
> supplied linux binaries do not yet include the fix, but will soon.
> Peter
> On 14 Jul 2009, at 18:00, Jingjing Zheng wrote:
>
> > Dear All,
> >
> > I met a problem when I run a MCSCF calculation using parallel code of
> > Molpro both version 2006.1(patch 148) and 2008 (patch 5). It can run
> > without problem using the serial code.
> >
> > The job crashed after entering MULTI code, and here is the error
> > message. I found the similar problem in the mail list, but there is no
> > answer there. Any suggestions are appreciated!
> >
> > ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY
> > CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
> >
> > USED MEMORY IN cislow: 4813 18383 18383
> > 18383 18383 18383 18383 18383 18383 18383
> > FREE MEMORY IN cislow:
> >
> 1099995087109998151710999815171099981517109998151710999815171099981517109998151710999815171099981517
> > ? Error
> > ? Inconsistent memory
> > ? The problem occurs in check_address
> >
> > GLOBAL ERROR fehler on processor 0
> >
> >
> > My input file is:
> >
> > ***,butoxy
> > memory,400,M
> > gprint,basis,orbitals
> > geomtyp=xyz
> > geometry={
> > nosym;noorient;
> > 14
> >
> > C , -1.384361 , 0.403657 , -0.009933
> > C , -0.084521 , -0.385233 , -0.005979
> > C , 1.138686 , 0.523850 , 0.006073
> > C , 2.445775 , -0.259679 , 0.000215
> > O , -2.527285 , -0.343813 , 0.004909
> > H , -1.447091 , 1.060205 , 0.877246
> > H , -1.432124 , 1.105553 , -0.858653
> > H , -0.075378 , -1.042750 , 0.866209
> > H , -0.062431 , -1.029494 , -0.888118
> > H , 1.104962 , 1.188409 , -0.861553
> > H , 1.100983 , 1.169702 , 0.887687
> > H , 3.310094 , 0.402925 , 0.009744
> > H , 2.510880 , -0.909978 , 0.873214
> > H , 2.514911 , -0.889633 , -0.887294
> > }
> >
> > basis=vdz
> > {hf;wf,41,1,1;}
> > {multi;occ,22;frozen,0;closed,19;
> > wf,41,1,1;maxiter,20;
> > rotate, 17.1, 20.1;
> > rotate, 22.1, 49.1}
> >
> >
> >
> > _______________________________________________
> > Molpro-user mailing list
> > Molpro-user at molpro.net
> > http://www.molpro.net/mailman/listinfo/molpro-user
>
> --
> Prof. Peter J. Knowles
> School of Chemistry, Cardiff University, Main Building, Park Place,
> Cardiff CF10 3AT, UK
> Email KnowlesPJ at Cardiff.ac.uk
> WWW
> http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html
>
>
>
>
>
> ------------------------------
>
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> End of Molpro-user Digest, Vol 12, Issue 8
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