[molpro-user] Restoring CI wavefunction after crash
Thierry.Leininger at irsamc.ups-tlse.fr
Fri Apr 9 14:45:48 BST 2010
I wonder if there is a way to recover the CI wavefunctions after a crash.
My file 1 obvisouly doesn't not contain (4.7 Mb) these wavefunctions but I
believe that the temporary file sf_T0100027112.TMP.1 (1.1Gb, which
corresponds to the size of file 1 shown in the output after the last CI
calculation) holds these wavefunctions.
Unfortunately, just renaming this file to molecule.int and doing a restart
results in following message
ERROR IN RESTART: INVALID RECORD LENGTH: -1
GLOBAL ERROR Taprea on processor 0
Is there a way to recover some of the records from this file (each CI
calculations is about 1 week of CPU time and I had 5 of them in it).
Prof. Thierry Leininger
Laboratoire de Chimie et Physique Quantiques
IRSAMC - Université Paul Sabatier
118, route de Narbonne
F-31062 Toulouse Cedex
Tél. +33 5 61 55 61 52
Fax +33 5 61 55 60 65
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