[molpro-user] problem of parallel MCSCF calculation

[Peter Knowles]

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}
>
>
>
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--
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