Much longer time in the last part of DOS calculation - writing vasprun.xml?

[alpinnovianus]

I ran a DOS calculation with metagga scan in a 20x20x10 mesh.

I notice that the scf calculation is finished probably in an hour or two (OSZICAR below is already written),
but it took 6-7 more hours just to write the remaining part of OUTCAR pasted below.
I didn't set LWAVE or LCHARG to TRUE, so I suppose those times are only for writing the xml file?

Is there a way to speed up that last part?
I run on 512 cores, parallelized KPAR and NPAR.
system has 28 atoms.

-------------

vasp.6.2.1 16May21 (build Dec 17 2021 15:52:35) complex

executed on LinuxIFC date 2022.12.22 19:19:34
running on 512 total cores
distrk: each k-point on 128 cores, 4 groups
distr: one band on NCORE= 32 cores, 4 groups





N E dE d eps ncg rms rms(c)
DAV: 1 0.257782393799E+04 0.25778E+04 -0.91929E+04418376 0.180E+03
DAV: 2 0.447736310040E+02 -0.25331E+04 -0.23243E+04421520 0.556E+02
DAV: 3 -0.580847889185E+03 -0.62562E+03 -0.57935E+03481608 0.236E+02
DAV: 4 -0.663184837590E+03 -0.82337E+02 -0.78624E+02664976 0.927E+01
DAV: 5 -0.666513397220E+03 -0.33286E+01 -0.32242E+01674720 0.213E+01 0.129E+02
DAV: 6 -0.623048246951E+03 0.43465E+02 -0.52264E+02635200 0.192E+02 0.103E+02
DAV: 7 -0.610903568988E+03 0.12145E+02 -0.11537E+02613576 0.864E+01 0.714E+01
DAV: 8 -0.605630721866E+03 0.52728E+01 -0.85515E+01628976 0.121E+02 0.458E+01
DAV: 9 -0.608347149870E+03 -0.27164E+01 -0.65234E+01642176 0.400E+01 0.359E+01
DAV: 10 -0.604467857432E+03 0.38793E+01 -0.19652E+01607000 0.370E+01 0.249E+01
DAV: 11 -0.604436236192E+03 0.31621E-01 -0.13822E+01614240 0.563E+01 0.122E+01
DAV: 12 -0.604782002025E+03 -0.34577E+00 -0.41077E+00640176 0.142E+01 0.717E+00
DAV: 13 -0.603858433779E+03 0.92357E+00 -0.30920E+00618400 0.337E+01 0.412E+00
DAV: 14 -0.604019065978E+03 -0.16063E+00 -0.15073E+00628848 0.552E+00 0.362E+00
DAV: 15 -0.604049099178E+03 -0.30033E-01 -0.19438E-01691936 0.494E+00 0.212E+00
DAV: 16 -0.604072415776E+03 -0.23317E-01 -0.30737E-01684752 0.690E+00 0.833E-01
DAV: 17 -0.604074046768E+03 -0.16310E-02 -0.69108E-02624064 0.187E+00 0.599E-01
DAV: 18 -0.604070487416E+03 0.35594E-02 -0.11225E-02701680 0.119E+00 0.324E-01
DAV: 19 -0.604073623085E+03 -0.31357E-02 -0.10312E-02655784 0.185E+00 0.202E-01
DAV: 20 -0.604074282577E+03 -0.65949E-03 -0.53755E-03606128 0.386E-01 0.180E-01
DAV: 21 -0.604074118908E+03 0.16367E-03 -0.10792E-03662800 0.386E-01 0.109E-01
DAV: 22 -0.604073698091E+03 0.42082E-03 -0.49249E-04672432 0.207E-01 0.500E-02
DAV: 23 -0.604073690039E+03 0.80521E-05 -0.25166E-04612176 0.151E-01 0.270E-02
DAV: 24 -0.604073751532E+03 -0.61492E-04 -0.66200E-05650272 0.616E-02 0.236E-02
DAV: 25 -0.604073741325E+03 0.10206E-04 -0.26574E-05717032 0.369E-02 0.187E-02
DAV: 26 -0.604073739948E+03 0.13772E-05 -0.14898E-05622688 0.206E-02 0.834E-03
DAV: 27 -0.604073737805E+03 0.21435E-05 -0.18277E-06589424 0.104E-02 0.638E-03
DAV: 28 -0.604073743818E+03 -0.60134E-05 -0.33477E-06630960 0.796E-03 0.189E-03
DAV: 29 -0.604073748247E+03 -0.44289E-05 -0.44482E-07586224 0.540E-03 0.114E-03
DAV: 30 -0.604073746139E+03 0.21075E-05 -0.41424E-08427216 0.141E-03 0.781E-04
DAV: 31 -0.604073746308E+03 -0.16862E-06 -0.35626E-08361352 0.174E-03 0.545E-04
DAV: 32 -0.604073745396E+03 0.91210E-06 -0.13066E-08272504 0.211E-03 0.169E-04
DAV: 33 -0.604073745675E+03 -0.27955E-06 -0.13634E-08285048 0.652E-04 0.181E-04
DAV: 34 -0.604073745813E+03 -0.13738E-06 -0.34578E-09245352 0.274E-04 0.146E-04
DAV: 35 -0.604073746073E+03 -0.26011E-06 -0.66555E-10243912 0.256E-04 0.952E-05
DAV: 36 -0.604073746297E+03 -0.22439E-06 -0.97822E-10243888 0.132E-04 0.209E-05
DAV: 37 -0.604073746237E+03 0.60179E-07 -0.34556E-10243832 0.101E-04 0.222E-05
DAV: 38 -0.604073746139E+03 0.98473E-07 -0.77343E-11243808 0.105E-04 0.259E-05
DAV: 39 -0.604073746150E+03 -0.11398E-07 -0.61235E-11243656 0.441E-05 0.179E-05
DAV: 40 -0.604073746183E+03 -0.32884E-07 -0.34042E-11243552 0.469E-05 0.115E-05
DAV: 41 -0.604073746191E+03 -0.77234E-08 -0.22609E-11243384 0.344E-05
1 F= -.60407375E+03 E0= -.60407375E+03 d E =0.000000E+00 mag= 0.0000


OUTCAR:

BZINTS: Fermi energy: 3.654281; 212.000000 electrons
Band energy:-0.120228E+04; BLOECHL correction: -0.000000

total amount of memory used by VASP MPI-rank0 443204. kBytes
=======================================================================

base : 30000. kBytes
nonl-proj : 106787. kBytes
fftplans : 2445. kBytes
grid : 2855. kBytes
one-center: 31. kBytes
wavefun : 301086. kBytes



General timing and accounting informations for this job:
========================================================

Total CPU time used (sec): 28733.611
User time (sec): 28706.599
System time (sec): 27.012
Elapsed time (sec): 29214.663

Maximum memory used (kb): 1149316.
Average memory used (kb): N/A

Minor page faults: 1742396
Major page faults: 0
Voluntary context switches: 6211

[alexey.tal]

Hi,

Could you please provide all relevant input and output files for your calculation according to the forum guidelines.