[molpro-user] Problems with Biorth run in parallel

[Alexander Mitrushchenkov]

Laura,

There were, even recently, some changes in bi-orthogonal code. So please 
provide exact molpro version (and patch level/SHA) you are using and 
supply the full input file (and related data). It might happen that you 
need to update molpro to get you job running.

Alexander

Le 27/11/2015 16:56, Laura McKemmish a écrit :
> Hi all,
>
> I am having a lot of trouble calculating transition moments using the 
> biorth command when I run Molpro in parallel (single node, 4 cores, 
> UCL Legion clusters). It works okay when I use ‘noexc’ in the ci wave 
> functions, but not when I calculate the ci wave functions in full.
>
> The input is:
>
> ******
> {matrop
> read,xstate,file=x.orb
> save,xstate,3001.2,orbitals}
>
> {ci;orbit,3002.2;
> wf,30,4,2;state,1;
> save,4002.2;}
>
> {matrop
> read,xstate,file=x.orb
> save,xstate,3001.2,orbitals}
>
> {ci;orbit,3001.2;
> wf,30,1,2;state,1;
> wf,30,4,2;state,1;
> save,4001.2;}
>
> *{ci;trans,4001.2,4002.2,biorth}*
> *****
>
> My error message is:
>
>    Transition moment calculation
>    =============================
>  =============================================================================
>  |  Orbitals are different, transformation to biorthogonal orbitals is 
> used |
>  =============================================================================
>  1PROGRAM * CITRA (MRCI wavefunction orbital transformation)  Author : 
> A.O.Mitrushenkov, 2005
>
>  Ket wavefunction transformed from  4002.2 to  4002.4 in         0.8 sec
>  Bra wavefunction transformed from  4001.2 to  4001.4 in         0.8 sec
>
>  Ket wavefunction restored from record 4002.4 to file 8
> --------------------------------------------------------------------------
> *mpirun noticed that process rank 2 with PID 48958 on node 
> node-t00a-001 exited on signal 11 (Segmentation fault).*
> —————————————————————————————————————
>
> It seems to be a memory problem when the computer tries to reload the 
> bra wavefunction.
>
> The command I am using to run Molpro is:
> *molpro -t 4 -n 4* -I $TMPDIR -d $TMPDIR -W $TMPDIR < 
> $pwd/${fname}.com > $pwd/${fname}.out
>
> and I am submitting the job using the command below:
> *qsub* -P AllUsers -N $job -e $job.e -o $job.o -l h_rt=03:59:59 -l 
> mem=$MEM *-pe smp 4* -l tmpfs=150G  -wd $pwd $pwd/r-iterat_jobs.csh $1 
> $2 $pwd $script $5 $
>
>
> Thanks for any advice/ assistance with this,
> Laura
>
>
>
>
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-- 
Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle
UMR 8208 CNRS
Université Paris-Est Marne-la-Vallée
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France

Phone:    +33(0)160957316
Fax:      +33(0)160957320
e-mail:   Alexander.Mitrushchenkov at u-pem.fr

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