Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80
Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80
Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR SiO H
POSCAR found : 3 types and 35 ions
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 54 x 96 x 40...
creating 32 CUFFT plans with grid size 54 x 96 x 40...
creating 32 CUFFT plans with grid size 54 x 96 x 40...
creating 32 CUFFT plans with grid size 54 x 96 x 40...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.666633876068E+03 0.66663E+03 -0.38007E+04 1408 0.921E+02
DAV: 2 0.105252828240E+03 -0.56138E+03 -0.53956E+03 1848 0.166E+02
DAV: 3 0.237821291107E+02 -0.81471E+02 -0.79405E+02 2200 0.588E+01
DAV: 4 0.165822622875E+02 -0.71999E+01 -0.69269E+01 2256 0.156E+01
DAV: 5 0.159625984805E+02 -0.61966E+00 -0.60637E+00 2216 0.409E+00 0.446E+02
DAV: 6 0.254877916737E+02 0.95252E+01 -0.38128E+02 2152 0.339E+01 0.106E+02
DAV: 7 -0.769956356209E+02 -0.10248E+03 -0.13970E+03 2360 0.671E+01 0.916E+01
DAV: 8 0.416394823311E+02 0.11864E+03 -0.38203E+02 2080 0.422E+01 0.763E+01
DAV: 9 0.433936053633E+02 0.17541E+01 -0.12348E+02 2056 0.211E+01 0.463E+01
DAV: 10 0.449566455046E+02 0.15630E+01 -0.33244E+01 1984 0.962E+00 0.478E+01
DAV: 11 0.464710684062E+02 0.15144E+01 -0.11007E+01 2032 0.428E+00 0.487E+01
DAV: 12 0.468586679090E+02 0.38760E+00 -0.21563E+00 1896 0.250E+00 0.320E+01
DAV: 13 0.471153268896E+02 0.25666E+00 -0.11233E+00 2256 0.208E+00 0.129E+01
DAV: 14 0.471469531316E+02 0.31626E-01 -0.43496E+00 2160 0.289E+00 0.820E+00
DAV: 15 0.474304945644E+02 0.28354E+00 -0.12398E+00 2000 0.163E+00 0.866E+00
DAV: 16 0.474632046565E+02 0.32710E-01 -0.12973E-01 2120 0.547E-01 0.679E+00
DAV: 17 0.474621519587E+02 -0.10527E-02 -0.40949E-02 1928 0.448E-01 0.424E+00
DAV: 18 0.474764119957E+02 0.14260E-01 -0.92418E-02 1984 0.354E-01 0.245E+00
DAV: 19 0.474373949377E+02 -0.39017E-01 -0.20576E-01 1992 0.447E-01 0.130E+00
DAV: 20 0.474489752985E+02 0.11580E-01 -0.18322E-02 1576 0.232E-01 0.124E+00
DAV: 21 0.474817815280E+02 0.32806E-01 -0.11153E-01 1912 0.310E-01 0.120E+00
DAV: 22 0.474779765037E+02 -0.38050E-02 -0.12569E-01 1904 0.336E-01 0.107E+00
DAV: 23 0.474676263862E+02 -0.10350E-01 -0.57517E-02 1776 0.271E-01 0.161E+00
DAV: 24 0.474712338907E+02 0.36075E-02 -0.39583E-03 1584 0.110E-01 0.177E+00
DAV: 25 0.474748503924E+02 0.36165E-02 -0.40915E-03 1848 0.853E-02 0.158E+00
DAV: 26 0.474869002535E+02 0.12050E-01 -0.10269E-01 1744 0.362E-01 0.149E+00
DAV: 27 0.474847415514E+02 -0.21587E-02 -0.58685E-02 1912 0.249E-01 0.119E+00
DAV: 28 0.474846675882E+02 -0.73963E-04 -0.26001E-02 1872 0.218E-01 0.137E+00
DAV: 29 0.474755863108E+02 -0.90813E-02 -0.58983E-02 1712 0.291E-01 0.557E-01
DAV: 30 0.474689103490E+02 -0.66760E-02 -0.43254E-02 1944 0.243E-01 0.442E-01
DAV: 31 0.474689495111E+02 0.39162E-04 -0.13962E-02 1896 0.157E-01 0.433E-01
DAV: 32 0.474696860311E+02 0.73652E-03 -0.13756E-02 1904 0.151E-01 0.792E-01
DAV: 33 0.474692310981E+02 -0.45493E-03 -0.50579E-03 1744 0.112E-01 0.660E-01
DAV: 34 0.474682248587E+02 -0.10062E-02 -0.43713E-03 1888 0.818E-02 0.439E-01
DAV: 35 0.474673483719E+02 -0.87649E-03 -0.26023E-03 1960 0.665E-02 0.307E-01
DAV: 36 0.474676279029E+02 0.27953E-03 -0.30421E-04 1544 0.321E-02 0.263E-01
DAV: 37 0.474680136596E+02 0.38576E-03 -0.67233E-04 1904 0.319E-02 0.229E-01
DAV: 38 0.474690000823E+02 0.98642E-03 -0.48656E-03 1888 0.860E-02 0.322E-01
DAV: 39 0.474683721526E+02 -0.62793E-03 -0.32160E-03 1720 0.803E-02 0.235E-01
DAV: 40 0.474679050229E+02 -0.46713E-03 -0.19883E-03 1856 0.603E-02 0.103E-01
DAV: 41 0.474676238131E+02 -0.28121E-03 -0.82841E-04 2104 0.364E-02 0.124E-01
DAV: 42 0.474676926254E+02 0.68812E-04 -0.81954E-05 1400 0.158E-02 0.123E-01
DAV: 43 0.474676889844E+02 -0.36411E-05 -0.30567E-06 896 0.439E-03
1 F= 0.47467689E+02 E0= 0.47470927E+02 d E =-.971522E-02 mag= 0.2082