What you need is always to finish a complete "step" (19 scf cycles,
which can be done highly parallel).
optimize_abc -n 1 .....
would do this. This command can be repeated until you find convergence.
(If it crashes after more than 1 step, you can still continue, but all
calculations after a full step will be lost.
If you "see" that a step has finished (parabol_fit done) but it is clear
that another one will not within the time limit, you can kill the whole
job and submit another one.
Regards
Peter Blaha
Am 24.02.2022 um 14:08 schrieb pboulet:
Dear all,
I am optimizing an orthorhombic structure with optimize_abc (wien2k_21).
As the structure is big I suspect the job will not finish before the
queue reaches the CPU time limit of 24 hours.
The command I use is:
optimize_abc_lapw -t 3 -p -j "run_lapw -p -ec 0.0001 -cc 0.001 -fc 1.0 -min"
Can I continue the run properly with optimize_abc_lapw when the queue
will stop the job, for instance with the command:
optimize_abc_lapw -t 3 -p -j "run_lapw -p -ec 0.0001 -cc 0.001 -fc 1.0
-min" ?
If not, is there a way?
Thank you for your hints,
Best regards
Pascal
Pascal Boulet
—
/Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY/
University of Aix-Marseille - Avenue Escadrille Normandie Niemen -
F-13013 Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.bou...@univ-amu.fr <mailto:pascal.bou...@univ-amu.fr>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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