[Wien] optimize_abc continuation run

[pboulet]

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 single mode
lapw1  -p           (22:02:30) running lapw1 in single mode
lapw2 -p            (15:47:14) running in single mode

I guess the problem is because I have not created the .machines_1..9 files.
But if so, what should these files contain? The same as .machines (see post scriptum below)?

Best
Pascal

PS. Here is the content of the .machines file:
# OMP parallelization
omp_global:1
#omp_lapw1:1
#omp_lapw2:1
#omp_lapwso:1
#omp_dstart:1
#omp_sumpara:1
#omp_nlvdw:1

# k-point parallelization for lapw1/2 hf lapwso qtl irrep  nmr  optic
1:irene4274:16
1:irene4274:16
1:irene4274:16
1:irene4274:16
1:irene4274:16
1:irene4274:16
1:irene4274:16
1:irene4274:16
1:irene4305:16
1:irene4305:16
1:irene4305:16
1:irene4305:16
1:irene4305:16
1:irene4305:16
1:irene4305:16
1:irene4305:16

# MPI parallelization for dstart lapw0 nlvdw
dstart: irene4274:4
lapw0: irene4274:4
nlvdw: irene4274:4

granularity:1
extrafine:1


> Le 24 févr. 2022 à 18:20, Peter Blaha <pblaha at theochem.tuwien.ac.at> 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 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.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr> <mailto:pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>>
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> 
> -- 
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at <mailto:blaha at theochem.tuwien.ac.at>    WIEN2k: http://www.wien2k.at <http://www.wien2k.at/>
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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.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>




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