[molpro-user] Reg: In sufficient memory error
Kirk Peterson
kipeters at wsu.edu
Thu Jul 16 15:52:28 BST 2009
Ganga,
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.
-Kirk
On Jul 15, 2009, at 11:20 PM, Ganga Periyasamy wrote:
> 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:
>
> 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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>
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