[Wien] modify .machines file and resume SCF cycle

[Stefaan Cottenier]

All of this can be done on the fly, you don’t have to stop the scf cycle. From the next iteration onwards, the new .machines file will be used.

As long as you have more k-points than cores, keep OMP_NUM_THREADS=1. It might help only a little when you have idle cores. But even then, you better start a second calculation to use these.

Stefaan


Van: Wien [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] Namens Chouaib AHMANI FERDI
Verzonden: vrijdag 10 november 2017 17:36
Aan: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Onderwerp: [Wien] modify .machines file and resume SCF cycle

Greetings Wien2k users,

As the title implies, is it possible to stop an SCF cycle, modify the .machines files, maybe add some machines (localhost) or set OMP_NUM_THREADS=2 instead of one, and then resume the SCF with the prompt "run SCF anyway" ? and if so, would it compromise the calculation ?

PS: it would be helpful with managing several calculations and priorities that may change in time, and also considering convergence duration of days not hours.
PS 2: Setting OMP_NUM_THREADS=2 and yet leaving the N lines of localhost intact will certainly double the number of cores involved but would that double the RAM memory (or resolution) of each process ?

Faithfully,

--
AHMANI FERDI Chouaïb
"Laboratoire Matériaux Nanomatériaux Nanomagnétisme
  et Enseignement des Sciences"
Ecole Normale Supérieure
Université Mohammed V, Rabat.
Tel : +212 6 94 59 57 60


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