[Octopus-notify] [Octopus] #37: Unconsistent and radom SCF convergency
Octopus
octopus-notify at tddft.org
Mon Jul 3 01:19:22 WEST 2006
#37: Unconsistent and radom SCF convergency
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Reporter: xavier | Owner: anonymous
Type: defect | Status: new
Priority: critical | Milestone:
Component: octopus-core | Version: trunk
Resolution: | Keywords: ifort, gfortran, scf
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Comment (by athimm):
My guess would be unitialized variables, that's the only way you can get
non-deterministic (iff the input is otherwise equal).
Since gfortran is not zeroing memory it should be even more affected (?).
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Ticket URL: <http://www.tddft.org/trac/octopus/ticket/37>
Octopus <http://tddft.org/programs/octopus/>
A TDDFT solver
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