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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