Of course, the syntax is the same for .machines and .machines_x
optimize_abc uses the following strategy:
scf-cycle for a0b0c0 , uses .machines
parallel calculation of 9 cases, namely
a0+-delta,b0,c0 (2 sequential scf cycles each)
a0,b0+-delta,c0
.
Each of these 9 cases uses its own
Dear Peter,
Well, now with the command:
optimize_abc_lapw -t 3 -n 1 -p -j "run_lapw -p -ec 0.0001 -cc 0.001 »
I have the weird behaviour that each program seems to be executed on one core
only! I asked for 2 nodes/256 cores. In the case.dayfile I can read:
lapw0 -p (21:53:37) running lapw0 in
All right, thank you.
Best regards,
Pascal
> Le 24 févr. 2022 à 18:20, Peter Blaha a écrit :
>
> 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 fi
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
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
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