[molpro-user] problem with matrop

Glen Jenness grj3+ at pitt.edu
Fri Jul 13 20:00:33 BST 2007

Hello fellow Molpro users!
I recently ran into a curious problem with the Matrop program in
Molpro2006.1 and was wondering if anyone else had anything similar.
I'm using Matrop to read in a saved wavefunction from a previous single
point calculation to do further calculations on it, but when it gets to
the calling of Matrop, it'll "freeze" (for lack of a better word).
However, when I terminate the calculation, I get:


1:Terminate signal was sent, status=: 15
2:Terminate signal was sent, status=: 15
3:Terminate signal was sent, status=: 15
  1: ARMCI aborting 15 (0xf).
  2: ARMCI aborting 15 (0xf).
  3: ARMCI aborting 15 (0xf).
tmp =
 Creating: host=node151, user=glen,

 Recover dump record  2100.2  Wavefunction type=RKS from file scw_a.wfu

 Copying EIG/CANONICAL  Set=1
 Copying DENSITY/CHARGE  Set=1
 Copying FOCK/TOTAL  Set=1
 Copying FOCK/OPEN  Set=2
 Copying GROUP/RHF  Set=1
 Copying OCC/RHF  Set=1
0:SigIntHandler: interrupt signal was caught: 2
  0: ARMCI aborting 2 (0x2).

It looks like there's an error in the calculation, but it's not detected
until I myself terminated it!
I've included my output deck in case that helps.
Thanks in advance,
Glen Jenness

Jordan Group
Department of Chemistry
University of Pittsburgh
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