[molpro-user] Reg: Molpro Users

[Grant Hill]

Ganga,

I believe the default maximum number of atoms is 200, but this depends  
on how the code was compiled. Your job is failing because you don't  
have enough disc space for the integrals (30% of the integrals took  
around 34 GB). You can either use a larger disc or think about  
evaluating the integrals directly.

You may already be aware of this, but the memory command requests you  
much RAM you require in words - 40 GB of RAM (5000 x 8) sounds like a  
lot.

HTH,

Grant


On 31 May 2009, at 07:02, Ganga Periyasamy wrote:

> Dear Molpro Users,
>
>  I have some problem and dont know how to solve it. I would like to
>  know how many atoms we can handle in molpro. I tried to use for 20
>  atoms and everything went smoothly. ..But now i am trying to use for
>  51 atoms and the calculations are failing with the below error
>  message..and dont know what to do? Could you please kindly help me
>  with that. I have attached the input for your kind suggestions.
>
>  Thank you
>  Ganga
>
>   Contracted 2-electron integrals neglected if value below       
> 1.0D-13
>   AO integral compression algorithm  1   Integral accuracy       
> 1.0D-13
>
>       34690.564 MB (compressed) written to integral file ( 29.9%)
>
>       Node minimum: 8523.612 MB, node maximum: 8786.018 MB
>
>
>   NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 3929854512.     BUFFER
>  LENGTH:  32768
>   NUMBER OF SEGMENTS: 124  SEGMENT LENGTH:   31999984      RECORD
>  LENGTH: 131072
>
>   Memory used in sort:      32.16 MW
>
>   ERROR WRITING        32768 WORDS AT OFFSET 1343291392. TO FILE24
>   IMPLEMENTATION=eaf  FILE HANDLE=     3  IERR= -1999
>   ? Error
>   ? I/O error
>   ? The problem occurs in writew
>
>  But i am defining 40 GB disk and
>
> > **, LiH full ci
> > memory,5000, m
> > file,2,/home/gperiyas/wfu/trp.wfu
> > gprint,orbitals,basis,civector,distance
> > geomtyp=xyz
> > geometry
> >  51
> > trpacat four state
> >  C                 -3.56570932   -0.28531217    0.30964996
> >  C                 -4.13828839    0.45362487   -0.76346713
> >  C                 -4.88075743   -0.15753320   -1.77838521
> >  C                 -5.05038340   -1.53424931   -1.71129820
> >  C                 -4.49434633   -2.28575935   -0.65877112
> >  C                 -3.75677930   -1.67632228    0.34585996
> >  C                 -2.89349930    0.66368292    1.16259502
> >  C                 -3.08509835    1.89609001    0.58668798
> >  H                 -5.31396349    0.41677784   -2.58930827
> >  H                 -5.62024244   -2.03899636   -2.48305426
> >  H                 -4.64223632   -3.35933044   -0.63843512
> >  H                 -3.32875125   -2.27313331    1.14319002
> >  H                 -2.73893034    2.86275809    0.92154500
> >  N                 -3.82364740    1.78456198   -0.57500612
> >  C                 -4.24556346    2.88085406   -1.42494518
> >  H                 -3.82003045    3.80861314   -1.04374515
> >  H                 -3.89639643    2.73515906   -2.45129226
> >  H                 -5.33584354    2.97511603   -1.43481218
> >  C                 -2.13887123    0.40944292    2.43507512
> >  H                 -2.17140526    1.30142799    3.06534717
> >  H                 -2.61331724   -0.39610915    3.00626716
> >  C                 -0.63543910    0.04796994    2.26947011
> >  C                  0.09428092    1.14460304    1.49635605
> >  H                 -0.18708507    0.06325095    3.26762918
> >  C                  0.00768399   -1.59571017    0.45547797
> >  C                  0.30661198   -0.41444307   -0.47119811
> >  H                 -0.60966809   -0.28163409   -1.06423115
> >  N                 -0.41024505   -1.28025116    1.70673506
> >  H                 -0.63552804   -2.08001323    2.28424611
> >  N                  0.58674297    0.80778903    0.28065995
> >  H                  1.07383499    1.55522310   -0.19668708
> >  O                  0.21779090    2.25808313    1.98576409
> >  O                  0.11195803   -2.75037126    0.06870194
> >  C                  1.44748608   -0.74454607   -1.45636918
> >  H                  1.14863108   -1.65567414   -1.97743822
> >  H                  1.47918206    0.04918400   -2.21037824
> >  C                  2.80813919   -0.91071804   -0.84128113
> >  C                  3.28900726   -2.02901811   -0.20765908
> >  C                  3.86889124    0.06644906   -0.80491413
> >  H                  2.79816124   -2.97316620   -0.03053507
> >  C                  4.96645134   -0.52762095   -0.12513708
> >  N                  4.58063935   -1.80335606    0.22785595
> >  H                  5.15168441   -2.47375210    0.71406198
> >  C                  6.17024842    0.14835613    0.08503194
> >  C                  6.27413639    1.44431023   -0.40171110
> >  H                  7.19500646    1.99686830   -0.25465809
> >  C                  5.20427429    2.05232825   -1.08641015
> >  H                  5.32016925    3.06401833   -1.45811518
> >  C                  4.01004222    1.37704217   -1.29168717
> >  H                  6.99704247   -0.32002688    0.60803498
> >  H                  3.20215914    1.85941218   -1.83289421
> > end
> > basis=6-31+G*
> > cartesian
> > {hf;
> > print,orbitals=9;
> > orbital,2100.2}
> >
> >
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