[Wien] lapw1 vs lapwso speed

[Laurence Marks]

Let me make a different comment. If you have 2hr for lapw1, 9 hr for
lapwso, it will be almost impossible to get results in less than weeks.

Therefore I suggest looking more carefully:
1) Do you need all the kpoints?
2) Are your RMTs too small?
3) Is your RKMAX too large?

Think.

Then add -so with at first a smaller EMAX to converge, then increase. It is
frequently better to preconverge with decent RKMAX, kpts etc before doing a
final step with better parameters.

If it is really ~ 14 hr per iteration, get access to better
(super)computers.

--
Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Sun, Jun 11, 2023, 17:29 Peter Blaha <peter.blaha at tuwien.ac.at> wrote:

> The speed of lapwso depends on EMAX in case.in1, which limits the number
> of eigenvalues calculated in lapw1 and used as basis for lapwso.
>
> With EMAX=5.0 the speed of lapw1 and lapwso is usually similar.
> With larger emax lapwso may take much more time.
>
> Am 11.06.2023 um 12:36 schrieb pluto via Wien:
> > Dear All,
> >
> > When calculating bands for a large slab I have following sequence:
> >
> > Sun May 14 12:33:03 PM CEST 2023> (x) lapw1 -band -up -p
> > Sun May 14 02:25:26 PM CEST 2023> (x) lapw1 -band -dn -p
> > Sun May 14 04:17:22 PM CEST 2023> (x) lapwso -up -p
> > Mon May 15 01:30:05 AM CEST 2023> (x) qtl -up -p -band -so
> > Mon May 15 01:30:05 AM CEST 2023> (x) lapw2 -p -fermi -so -up
> > Mon May 15 01:51:51 AM CEST 2023> (x) qtl -dn -p -band -so
> > Mon May 15 01:51:51 AM CEST 2023> (x) lapw2 -p -fermi -so -dn
> >
> > As you can see lapwso takes much longer than lapw1 (approx. 9h vs 2h).
> > Is this normal for band calculations?
> >
> > I have 128 GB of RAM in this computer, so this is not a RAM issue. Here
> > is what top shows for the lapwso calculation (I have 4 parallel
> > localhost processes in .machines, OMP=2 and no mpi):
> >
> > Tasks: 505 total,   2 running, 503 sleeping,   0 stopped,   0 zombie
> > %Cpu(s): 24.0 us,  0.2 sy,  0.0 ni, 75.7 id,  0.0 wa,  0.1 hi,  0.0 si,
> > 0.0 st
> > MiB Mem : 128047.1 total,   1845.8 free,  16809.0 used, 111158.6
> buff/cache
> > MiB Swap:  32088.0 total,  31471.5 free,    616.5 used. 111238.1 avail
> Mem
> >
> >      PID USER      PR  NI    VIRT    RES    SHR S  %CPU  %MEM     TIME+
> > COMMAND
> > 1336417 lplucin   20   0 6417856   4.8g  15840 R 199.3   3.8   1294:13
> > lapwso
> > 1336392 lplucin   20   0 2848204   2.3g  15880 S 146.8   1.9   1295:30
> > lapwso
> > 1336391 lplucin   20   0 2848188   2.4g  15916 S 130.6   1.9   1304:23
> > lapwso
> > 1336396 lplucin   20   0 2848060   2.3g  15816 S  99.7   1.9   1288:06
> > lapwso
> >
> > .machines file:
> >
> > omp_global:8
> > omp_lapw1:2
> > omp_lapw2:2
> > omp_lapwso:2
> > 1:localhost
> > 1:localhost
> > 1:localhost
> > 1:localhost
> > granularity:1
> >
> > Best,
> > Lukasz
> > _______________________________________________
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>
> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300
> Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at
> -------------------------------------------------------------------------
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