[molpro-user] problem with matrop
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:
PROGRAM * MATROP
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).
Creating: host=node151, user=glen,
Recover dump record 2100.2 Wavefunction type=RKS from file scw_a.wfu
Copying ORBITALS/CANONICAL Set=1
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,
Department of Chemistry
University of Pittsburgh
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