[molpro-user] Problems with Biorth run in parallel

[Alexander Mitrushchenkov]

Dear all,

In fact, it seems that recent changes/fixes in bi-orth code have not yet 
been backported to the production 2012 version; we will do it as quickly 
as possible, and I'll be back to you then.

Best,

Alexander

Le 28/11/2015 15:29, Jacky LIEVIN a écrit :
> 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
> _____________________________________
>


-- 
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