[Pw_forum] restart problem
Bhagawan Sahu
brsahu at physics.utexas.edu
Sun Aug 12 18:18:55 CEST 2007
Dear pwscfusers,
I am getting the following error in a SCF restart run.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from seqopn : error # 1
can't open a connected unit
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Forces acting on atoms (Ry/au):
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from seqopn : error # 1
can't open a connected unit
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from seqopn : error # 1
can't open a connected unit
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from seqopn : error # 1
can't open a connected unit
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
This happens when I restart the ionic relaxation calculation from a
non-converged job
(did not change anything in the input except restart_mode= 'restart').
The non-converged job had
&control
calculation='relax'
restart_mode='from_scratch'
which was changed to
&control
calculation='relax'
restart_mode='restart',
for restarting from the previous run.
Is there a bug in the restart routine? Pl. note the same code compiled on
POWER5 (IBM) machine do not have such restart problem.
Sahu
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