[Pw_forum] necessare files for restart

Javad hashemifar jhashemifar at gmail.com
Mon Dec 11 10:55:01 CET 2006


Dear Pwscf users,

I have a (rather elementary) question about file management in Pwscf.
Based on the following explanation (presented in /Doc/INPUT_PW):

wfcdir       CHARACTER ( by default same as outdir )
               this directory specifies where to store files generated by
               each processor (*.wfc{N}, *.igk{N}, etc.). The idea here is
               to be able to separately store the largest files, while
               the files necessary for restarting still go into 'outdir'
               (for now only works for stand alone PW )

I assume that *.wfc{N} files are not required for restarting a
converged results. But when I tested this assumption by deleting the
*.wfc file of a converged system and tried to continue it one more
iteration (restart_mode= restart), the program got the following
error:

###################################################################
# UNRECOVERABLE ERROR (ierr=1)
# ERROR IN: iotk_getline (iotk_scan.spp:791)
# CVS Revision: 1.3
iostat=-1
# ERROR IN: iotk_scan_tag (iotk_scan.spp:554)
# CVS Revision: 1.3
# ERROR IN: iotk_scan (iotk_scan.spp:669)
# CVS Revision: 1.3
# ERROR IN: iotk_scan_begin (iotk_scan.spp:98)
# CVS Revision: 1.3
#
namel=WFC.1
###################################################################
[0] MPI Abort by user Aborting program !
[0] Aborting program!
p0_18843:  p4_error: : 1

Please explain which minimum set of files are necessary for recovering
a converged results by one more iteration execution.

thanks in advance
Javad Hashemifar

======================================
Seyed Javad  Hashemifar,    Ph.D.
[current:]
Tel:+49-203-3794743        Fax:+49-203-3794742
Fachbereich Physik (AG Kratzer), Universitat Duisburg-Essen
47048 Dusiburg, Germany
[permanent:]
Tel:  +98-311-3912375       Fax: +98-311-3912376
Physics Department, Isfahan University of Technology
84156 Isfahan, Iran
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