[molpro-user] error in molpro

[Kirk Peterson]

Have you tried giving the job more memory?  I note that it is already  
multi-passing in the integral transformation.

-Kirk

On Jul 13, 2008, at 5:45 AM, rama chandran wrote:

> Dear friends,
> Can any one tell me how to get rid of the following error for my  
> molpro job?
> I have given the input file,  the script file by which I submit the  
> job and finally the error in the output file
>
> I am getting this error only when I use cc-pv5Z and not with cc-pvQZ
>
>
> script file :
>
>
> #!/bin/bash
> # @ wall_clock_limit=00:59:00
> # @ job_type = parallel
> # @ resources = ConsumableCpus(1) ConsumableMemory(1000 mb)
> # @ network.MPI_LAPI = css0,shared,us
> # @ total_tasks=2
> # @ output =1.log
> # @ error = job.err
> # @ shell = /bin/bash
> # @ queue
>
> . /cineca/prod/Modules/init/bash
> module purge
> module load cineca
> module load molpro
>
> molpro 1.txt
>
>
>
> input file:
>
> ***,HeH2plus
> Memory,100,M
> geometry={H;
> H1,H,r1;
> He,H,r2,H1,a1}
>  r1=2.074
>  r2=1.00
>  a1= 180.0
> basis=cc-pv5Z
> {hf
> wf,charge=1,symmetry=1,spin=1
> }
> fci
>
>
> end of the output file:
>
>
>
> 1PROGRAM * FCI (Full CI)     Author: P.J. Knowles, 1984
>
> ***  Initialisation ***
>
> Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL  
> (state 1.1)
>
> Frozen orbitals:              0 (  0  0  0  0  0  0  0  0)
> Active orbitals:            165 ( 66 39 39 21  0  0  0  0)
> Active electrons:             3
> Spin quantum number:           .5
> Orbital pairs:                     0       0       0       0        
> 0       0       0       0
> Strings:                           0       0       0       0        
> 0       0       0       0
>                                   66      39      39      21        
> 0       0       0       0
> Determinants:                    495     495     495     495        
> 0       0       0       0
>
> Load integrals               10.2 sec
> Read integrals in 2passes
> Transform integrals          29.3 sec
> Integral transformation in 2 passes
> 0:Segmentation Violation error, status=: 11
>  0:ARMCI aborting 11(b)
>
>
> Thanks in advance
>
>
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>