[Wien] lapw1 vs lapwso speed

[Yundi Quan]

The matrix that lapw1 -up solves is the spin up part of the Hamiltonian and
it should be much smaller than the matrix that lapwso solves.

On Sunday, June 11, 2023, 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
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