[molpro-user] Inconsistent memory?

[Peter Knowles]

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
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--
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