<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">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></body></html>