[molpro-user] Problems with Biorth run in parallel

[Jacky LIEVIN]

Dear Laura and Alexander,

I have the same troubles with the biorth calculations (I already post a message on the mailing list a few months ago).

The problem occurs in both sequential and parallel jobs using molpro2012 level 27 compiled with ifort.
Input below gives the following error : Received signal 11 Segmentation violation

***,H2O
gthresh,energy=1.d-8
r=0.957,angstrom,theta=104.6,degree;
geometry={O;              
         H1,O,r;
         H2,O,r,H1,theta}
{hf;wf,10,1;}
{multi;occ,4,1,2;closed,2;wf,9,2,1}
{ci;occ,4,1,2;closed,2;core,1;wf,9,2,1;save,7300.1}
{multi;occ,4,1,2;closed,2;wf,9,1,1}
{ci;occ,4,1,2;closed,2;core,1;wf,9,1,1;save,7100.1}
{ci;trans,7300.1,7100.1,biorth}

I tried with molpro2010 and it works fine (compiler is not ifort but pgf90)

Thanks in advance for any help

Jacky

> Le 28 nov. 2015 à 10:43, Alexander Mitrushchenkov <Alexander.Mitrushchenkov at u-pem.fr> a écrit :
> 
> 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
>> 
>> 
>> 
>> 
>> _______________________________________________
>> Molpro-user mailing list
>> 
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user
> 
> 
> -- 
> 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
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user

_____________________________________
Prof. Jacky Liévin
Service de Chimie Quantique et Photophysique
Université Libre de Bruxelles, CPi 160/09
50 av F.D. Roosevelt
B-1050 Bruxelles
Belgium
Tel: +32-2-650 4089
Fax: +32-2-650 4232
_____________________________________