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<div class="moz-cite-prefix">Laura,<br>
<br>
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.<br>
<br>
Alexander<br>
<br>
Le 27/11/2015 16:56, Laura McKemmish a écrit :<br>
</div>
<blockquote
cite="mid:0803D701-CD3D-436A-B86E-7242F8E09E7B@gmail.com"
type="cite">
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charset=windows-1252">
Hi all,
<div class=""><br class="">
</div>
<div class="">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. </div>
<div class=""><br class="">
</div>
<div class="">The input is: </div>
<div class=""><br class="">
</div>
<div class="">******</div>
<div class="">
<div class="">{matrop</div>
<div class="">read,xstate,file=x.orb</div>
<div class="">save,xstate,3001.2,orbitals}</div>
</div>
<div class=""><br class="">
</div>
<div class="">
<div class="">{ci;orbit,3002.2;</div>
<div class="">wf,30,4,2;state,1;</div>
<div class="">save,4002.2;}</div>
<div class=""><br class="">
</div>
<div class="">{matrop</div>
<div class="">read,xstate,file=x.orb</div>
<div class="">save,xstate,3001.2,orbitals}</div>
<div class=""><br class="">
</div>
<div class="">{ci;orbit,3001.2;</div>
<div class="">wf,30,1,2;state,1;</div>
<div class="">wf,30,4,2;state,1;</div>
<div class="">save,4001.2;}</div>
</div>
<div class=""><br class="">
</div>
<div class=""><b class="">{ci;trans,4001.2,4002.2,biorth}</b></div>
<div class="">*****</div>
<div class=""><br class="">
</div>
<div class="">My error message is: <br class="">
<div class=""><br class="">
</div>
<div class="">
<div class=""> Transition moment calculation</div>
<div class=""> =============================</div>
<div class=""> =============================================================================</div>
<div class=""> | Orbitals are different, transformation to
biorthogonal orbitals is used |</div>
<div class=""> =============================================================================</div>
<div class=""> 1PROGRAM * CITRA (MRCI wavefunction orbital
transformation) Author : A.O.Mitrushenkov, 2005</div>
<div class=""><br class="">
</div>
<div class=""> Ket wavefunction transformed from 4002.2 to
4002.4 in 0.8 sec</div>
<div class=""> Bra wavefunction transformed from 4001.2 to
4001.4 in 0.8 sec</div>
<div class=""><br class="">
</div>
<div class=""> Ket wavefunction restored from record 4002.4 to
file 8</div>
<div class="">--------------------------------------------------------------------------</div>
<div class=""><b class="">mpirun noticed that process rank 2
with PID 48958 on node node-t00a-001 exited on signal 11
(Segmentation fault).</b></div>
<div class="">—————————————————————————————————————</div>
</div>
</div>
<div class=""><br class="">
</div>
<div class="">It seems to be a memory problem when the computer
tries to reload the bra wavefunction. </div>
<div class=""><br class="">
</div>
<div class="">The command I am using to run Molpro is: </div>
<div class=""><b class="">molpro -t 4 -n 4</b> -I $TMPDIR -d
$TMPDIR -W $TMPDIR < $pwd/${fname}.com > $pwd/${fname}.out</div>
<div class=""><br class="">
</div>
<div class="">and I am submitting the job using the command below:</div>
<div class=""><b class="">qsub</b> -P AllUsers -N $job -e $job.e
-o $job.o -l h_rt=03:59:59 -l mem=$MEM <b class="">-pe smp 4</b>
-l tmpfs=150G -wd $pwd $pwd/r-iterat_jobs.csh $1 $2 $pwd
$script $5 $</div>
<div class=""><br class="">
</div>
<div class=""><br class="">
</div>
<div class="">Thanks for any advice/ assistance with this, </div>
<div class="">Laura</div>
<div class=""><br class="">
</div>
<div class=""><br class="">
</div>
<br>
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<br>
<pre wrap="">_______________________________________________
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</blockquote>
<br>
<br>
<pre class="moz-signature" cols="72">--
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: <a class="moz-txt-link-abbreviated" href="mailto:Alexander.Mitrushchenkov@u-pem.fr">Alexander.Mitrushchenkov@u-pem.fr</a></pre>
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