[Wien] lapw1 vs lapwso speed

[Peter Blaha]

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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-- 
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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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