Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80
Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80
Using device 0 (rank 0, local rank 0, 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 0.758607557294E+03 0.75861E+03 -0.38553E+04 1456 0.921E+02
DAV: 2 0.146173569046E+03 -0.61243E+03 -0.59258E+03 1944 0.174E+02
DAV: 3 0.427056102746E+02 -0.10347E+03 -0.10087E+03 2272 0.650E+01
DAV: 4 0.354656632110E+02 -0.72399E+01 -0.70818E+01 2104 0.187E+01
DAV: 5 0.351094993134E+02 -0.35616E+00 -0.35309E+00 2200 0.430E+00 0.175E+02
DAV: 6 0.629055320342E+02 0.27796E+02 -0.32442E+02 2048 0.414E+01 0.973E+01
DAV: 7 -0.648800468106E+02 -0.12779E+03 -0.11464E+03 2296 0.629E+01 0.400E+01
DAV: 8 0.749842789598E+02 0.13986E+03 -0.42078E+02 2224 0.464E+01 0.263E+01
DAV: 9 0.768362909379E+02 0.18520E+01 -0.19171E+02 2016 0.238E+01 0.164E+01
DAV: 10 0.774334662130E+02 0.59718E+00 -0.39322E+01 1944 0.115E+01 0.108E+01
DAV: 11 0.774457806031E+02 0.12314E-01 -0.76922E+00 2088 0.464E+00 0.607E+00
DAV: 12 0.775019604811E+02 0.56180E-01 -0.47708E+00 1936 0.248E+00 0.483E+00
DAV: 13 0.777129215709E+02 0.21096E+00 -0.69060E-01 1960 0.157E+00 0.332E+00
DAV: 14 0.776743987512E+02 -0.38523E-01 -0.99814E-01 1880 0.123E+00 0.351E+00
DAV: 15 0.776193967164E+02 -0.55002E-01 -0.27372E-01 1656 0.862E-01 0.285E+00
DAV: 16 0.775560516540E+02 -0.63345E-01 -0.18253E-01 1792 0.690E-01 0.212E+00
DAV: 17 0.774663600788E+02 -0.89692E-01 -0.93767E-01 1648 0.171E+00 0.976E-01
DAV: 18 0.773548468102E+02 -0.11151E+00 -0.21982E-01 1472 0.823E-01 0.928E-01
DAV: 19 0.773081195490E+02 -0.46727E-01 -0.90392E-02 1728 0.432E-01 0.863E-01
DAV: 20 0.772987035380E+02 -0.94160E-02 -0.16443E-02 1848 0.204E-01 0.845E-01
DAV: 21 0.772740781272E+02 -0.24625E-01 -0.86332E-02 1720 0.495E-01 0.641E-01
DAV: 22 0.772687272163E+02 -0.53509E-02 -0.57393E-02 1760 0.455E-01 0.530E-01
DAV: 23 0.772496256054E+02 -0.19102E-01 -0.33461E-02 1912 0.335E-01 0.432E-01
DAV: 24 0.772242131638E+02 -0.25412E-01 -0.38446E-02 1912 0.322E-01 0.302E-01
DAV: 25 0.772143895404E+02 -0.98236E-02 -0.19495E-02 1824 0.224E-01 0.312E-01
DAV: 26 0.772131318133E+02 -0.12577E-02 -0.11611E-03 2032 0.609E-02 0.312E-01
DAV: 27 0.772130678104E+02 -0.64003E-04 -0.39279E-05 1648 0.130E-02 0.312E-01
DAV: 28 0.772131788355E+02 0.11103E-03 -0.21958E-04 1736 0.288E-02 0.336E-01
DAV: 29 0.772184665913E+02 0.52878E-02 -0.61801E-03 1960 0.109E-01 0.536E-01
DAV: 30 0.772195445334E+02 0.10779E-02 -0.53743E-04 1880 0.430E-02 0.524E-01
DAV: 31 0.772216233553E+02 0.20788E-02 -0.45979E-03 1976 0.836E-02 0.648E-01
DAV: 32 0.772267290921E+02 0.51057E-02 -0.21268E-02 1888 0.167E-01 0.700E-01
DAV: 33 0.772273089271E+02 0.57984E-03 -0.34599E-02 1856 0.248E-01 0.374E-01
DAV: 34 0.772199932652E+02 -0.73157E-02 -0.41898E-02 1984 0.273E-01 0.471E-01
DAV: 35 0.772143102891E+02 -0.56830E-02 -0.15340E-02 1944 0.188E-01 0.368E-01
DAV: 36 0.772108840697E+02 -0.34262E-02 -0.77875E-03 1992 0.121E-01 0.345E-01
DAV: 37 0.772082269187E+02 -0.26572E-02 -0.82817E-03 1984 0.115E-01 0.360E-01
DAV: 38 0.772068526913E+02 -0.13742E-02 -0.87212E-03 1952 0.115E-01 0.361E-01
DAV: 39 0.772063594630E+02 -0.49323E-03 -0.92760E-03 1952 0.117E-01 0.343E-01
DAV: 40 0.772059702735E+02 -0.38919E-03 -0.14739E-02 1952 0.147E-01 0.213E-01
DAV: 41 0.772050004228E+02 -0.96985E-03 -0.93349E-03 1824 0.145E-01 0.976E-02
DAV: 42 0.772036013875E+02 -0.13990E-02 -0.49909E-03 1608 0.119E-01 0.155E-01
DAV: 43 0.772032789352E+02 -0.32245E-03 -0.16346E-03 1920 0.580E-02 0.116E-01
DAV: 44 0.772031678878E+02 -0.11105E-03 -0.80462E-04 1944 0.444E-02 0.844E-02
DAV: 45 0.772031067650E+02 -0.61123E-04 -0.21270E-03 1912 0.605E-02 0.956E-02
DAV: 46 0.772030948690E+02 -0.11896E-04 -0.21357E-03 1936 0.661E-02 0.925E-02
DAV: 47 0.772028930692E+02 -0.20180E-03 -0.13793E-03 1976 0.516E-02 0.392E-02
DAV: 48 0.772028082461E+02 -0.84823E-04 -0.80257E-04 1920 0.412E-02 0.256E-02
DAV: 49 0.772027880433E+02 -0.20203E-04 -0.65711E-04 1904 0.353E-02 0.253E-02