[molpro-user] Inconsistent memory?

[zhendong zhao]

Hi Manhui,
Thank you. I can acess source code, I will try it.
Because now I have no liscensed intel compiler, would some one comment
gcc/gfortran compiled molpro, how about its optimization?
Thank you very much,

ZZ

On Wed, 01 Jul 2009 09:56:44 +0100 Manhui Wang <wangm9 at cardiff.ac.uk>
wrote:

> Hi ZZ,
>     I saw the same problem with Molpro 2008.1 (patch level 5) for your
> test, but it works fine after it is fully patched  (patch level 39).
> Please apply the latest patches if you can have access to to the
> source code, and it should be fixed.
> 
> Best wishes,
> Manhui
> 
> 
> zhendong zhao wrote:
> > Hi Peter,
> > Thank you.
> > I forget mentioning I use Molpro 2008.1 (patch level 5) binary
> > version. I tested some MCSCF examples shipped with source code, it
> > looks fine. But for my input file, it would give  "Inconsistent
> > memory" message if it runs in parallel. My test example is small,
> > it will gives that error message after 1 minute. I have less
> > experience on Molpro, I can not figure out what problem it is.
> > 
> > ZZ
> > 
> > On Tue, 30 Jun 2009 15:46:38 +0100
> > Peter Knowles <KnowlesPJ at Cardiff.ac.uk> wrote:
> > 
> >> This looks like a bug that was fixed in July 2003. What version
> >> of Molpro are you using, and is it fully patched?
> >>
> >> Peter
> >>
> >> On 29 Jun 2009, at 19:24, zhendong zhao wrote:
> >>
> >>> Dear Molpro Users,
> >>>
> >>> I am trying to do MCSCF calculations. The below input works using
> >>> 1 core, but it does not work using 2 or more cores.
> >>>
> >>> ***,Input file generated by gabedit;
> >>> Memory,50m;
> >>> Gprint,basis;				! Print basis
> >>> information Gprint,orbital;				! Print
> >>> orbitals in SCF and MCSCF
> >>>
> >>> geomtyp=xyz
> >>> geometry={ANGSTROM;
> >>> 10 ! number of atoms
> >>> GeomXYZ
> >>> C,    0.00000000,  0.00000000,  0.00000000
> >>> C,   -1.24354248, -0.40869640,  0.00709616
> >>> C,   -2.39121354,  0.61767383,  0.03895941
> >>> C,   -3.63475602,  0.20897743,  0.04605559
> >>> H,   -4.44706865,  0.93543429,  0.06860813
> >>> H,   -3.85793712, -0.85779958,  0.02941201
> >>> H,   -2.16803244,  1.68445084,  0.05560303
> >>> H,   -1.46672358, -1.47547341, -0.00954746
> >>> H,    0.81231264, -0.72645686, -0.02255256
> >>> H,    0.22318110,  1.06677701,  0.01664362
> >>> }
> >>> cartesian;
> >>> basis=6-31G(d,p)
> >>> {rhf
> >>> save,2101.2
> >>> PRINT,2
> >>> }
> >>> put,molden,rhf.molden;
> >>>
> >>> LOCALI,BOYS;
> >>> ORBITAL,2101.2;
> >>> OCC,15;
> >>> CORE,4;
> >>> GROUP,1.1,-15.1;
> >>> GROUP,16.1,-90.1;
> >>> NOORDER;
> >>> put,molden,localize.molden;orbital,2101.2
> >>>
> >>> merge;
> >>> orbital,2101.2,local(boys);
> >>> move,1.1,90.1;
> >>> rotate,7.1,11.1,90;
> >>> rotate,8.1,12.1,90;
> >>> rotate,16.1,45.1,90;
> >>> rotate,17.1,58.1,90;
> >>> rotate,18.1,63.1,90;
> >>> rotate,19.1,81.1,90;
> >>> rotate,20.1,82.1,90;
> >>> print,2;
> >>> save,4102.2;
> >>> put,molden,alter.molden;orbital,4102.2
> >>> {multi;
> >>> occ,20;
> >>> closed,10;
> >>> wf,30,1;
> >>> start,4102.2;
> >>> maxit,64;
> >>> }
> >>> put,molden,multi.molden;
> >>> optg;
> >>> put,molden,opt.molden;
> >>>
> >>> When the job runs in parallel, it will gives the error message:
> >>>
> >>> Number of orbital rotations:    1500     ( 100 Core/Active  700
> >>> Core/Virtual   0 Active/Active  700 Active/Virtual) Total number
> >>> of variables:     65004
> >>>
> >>>
> >>> ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY
> >>> CHANGE     GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME
> >>>
> >>> USED MEMORY IN cislow:         1952647   1977757
> >>> FREE MEMORY IN cislow:        48047253  48022143
> >>> ? Error
> >>> ?  Inconsistent memory
> >>> ? The problem occurs in check_address
> >>>
> >>> GLOBAL ERROR fehler on processor   0
> >>>
> >>>
> >>> What is wrong with my input, or is this a bug?
> >>>
> >>> Thank you,
> >>>
> >>> ZZ
> >>> _______________________________________________
> >>> 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
> >> Telephone: +44 29208 79182 Fax: +44 2920874030 Email
> >> KnowlesPJ at Cardiff.ac.uk WWW
> >> http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html
> >>
> >>
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