[molpro-user] Problems with Biorth run in parallel

Laura McKemmish laura.mckemmish at gmail.com
Fri Nov 27 16:56:48 CET 2015

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: 






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, 

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