Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80
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
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 groups
using from now: INCAR
*******************************************************************************
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.
*******************************************************************************
vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
POSCAR found : 2 types and 109 ions
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 112 x 36 x 36...
creating 32 CUFFT plans with grid size 112 x 36 x 36...
creating 32 CUFFT plans with grid size 112 x 36 x 36...
creating 32 CUFFT plans with grid size 112 x 36 x 36...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.148073484164E+05 0.14807E+05 -0.71764E+05 9896 0.101E+03
DAV: 2 0.822561429987E+03 -0.13985E+05 -0.13487E+05 7896 0.417E+02
DAV: 3 0.111013782027E+03 -0.71155E+03 -0.67740E+03 10080 0.818E+01
DAV: 4 0.810129795204E+02 -0.30001E+02 -0.28887E+02 9272 0.128E+01
DAV: 5 0.794235225153E+02 -0.15895E+01 -0.15577E+01 9984 0.229E+00 0.165E+03
DAV: 6 -0.116758794147E+04 -0.12470E+04 -0.69181E+03 10572 0.101E+02 0.282E+02
DAV: 7 -0.684740018980E+05 -0.67306E+05 -0.82759E+05 11200 0.441E+02 0.273E+03
DAV: 8 -0.526139073038E+05 0.15860E+05 -0.38339E+04 10000 0.249E+02 0.343E+03
DAV: 9 -0.459941264291E+05 0.66198E+04 -0.56247E+03 10792 0.949E+01 0.358E+03
DAV: 10 -0.372427289403E+05 0.87514E+04 -0.83657E+02 9928 0.521E+01 0.353E+03
DAV: 11 -0.287288284774E+05 0.85139E+04 -0.76619E+02 10512 0.335E+01 0.321E+03
DAV: 12 -0.699358934112E+04 0.21735E+05 -0.69413E+04 11480 0.113E+02 0.202E+03
DAV: 13 -0.171117211686E+04 0.52824E+04 -0.17016E+04 9088 0.165E+02 0.106E+03
DAV: 14 -0.604150404016E+03 0.11070E+04 -0.69015E+03 9264 0.679E+01 0.776E+02
DAV: 15 -0.429765533159E+03 0.17438E+03 -0.41187E+03 9816 0.544E+01 0.540E+02
DAV: 16 -0.883770329638E+03 -0.45400E+03 -0.13885E+03 10400 0.450E+01 0.800E+02
DAV: 17 -0.815140282123E+03 0.68630E+02 -0.73756E+02 10560 0.327E+01 0.769E+02
DAV: 18 -0.818921838086E+03 -0.37816E+01 -0.12640E+02 10080 0.110E+01 0.807E+02
DAV: 19 -0.779064450584E+03 0.39857E+02 -0.18742E+01 10056 0.428E+00 0.802E+02
DAV: 20 -0.776022242065E+03 0.30422E+01 -0.76085E+01 9504 0.139E+01 0.786E+02
DAV: 21 -0.372305756860E+03 0.40372E+03 -0.12701E+02 10232 0.176E+01 0.664E+02
DAV: 22 -0.418443033855E+03 -0.46137E+02 -0.54625E+01 9616 0.108E+01 0.686E+02
DAV: 23 -0.375683380397E+03 0.42760E+02 -0.10757E+01 9640 0.325E+00 0.679E+02
DAV: 24 -0.532096592324E+03 -0.15641E+03 -0.22386E+01 8952 0.732E+00 0.750E+02
DAV: 25 -0.470764164334E+03 0.61332E+02 -0.25076E+01 9392 0.838E+00 0.813E+02
DAV: 26 -0.783626469098E+03 -0.31286E+03 -0.72877E+01 9144 0.127E+01 0.101E+03
DAV: 27 -0.841024808781E+03 -0.57398E+02 -0.21464E+01 10072 0.554E+00 0.107E+03
DAV: 28 -0.843135291980E+03 -0.21105E+01 -0.13329E+00 9720 0.115E+00 0.107E+03
DAV: 29 -0.851875205294E+03 -0.87399E+01 -0.37475E-01 10056 0.653E-01 0.108E+03
DAV: 30 -0.849332732271E+03 0.25425E+01 -0.71633E-01 9568 0.124E+00 0.108E+03
DAV: 31 -0.808691098717E+03 0.40642E+02 -0.18265E+01 9424 0.642E+00 0.105E+03
DAV: 32 -0.555469717784E+03 0.25322E+03 -0.99651E+01 9664 0.136E+01 0.881E+02
DAV: 33 -0.758908739456E+03 -0.20344E+03 -0.27596E+01 9296 0.744E+00 0.974E+02
DAV: 34 -0.726386518614E+03 0.32522E+02 -0.22228E+00 9440 0.190E+00 0.961E+02
DAV: 35 -0.729507223704E+03 -0.31207E+01 -0.21231E-01 9744 0.420E-01 0.962E+02
DAV: 36 -0.735728318429E+03 -0.62211E+01 -0.27733E-01 9600 0.764E-01 0.965E+02
DAV: 37 -0.669614432730E+03 0.66114E+02 -0.33763E+00 8584 0.255E+00 0.931E+02
DAV: 38 -0.414015215768E+03 0.25560E+03 -0.32069E+01 8752 0.736E+00 0.797E+02
DAV: 39 -0.835983891633E+02 0.33042E+03 -0.11167E+02 9304 0.131E+01 0.592E+02
DAV: 40 -0.445880285616E+02 0.39010E+02 -0.18134E+01 9816 0.415E+00 0.541E+02
DAV: 41 -0.340543985941E+02 0.10534E+02 -0.14440E+00 9752 0.149E+00 0.531E+02
DAV: 42 -0.393510868102E+02 -0.52967E+01 -0.28546E-01 9024 0.815E-01 0.534E+02
DAV: 43 0.525814311131E+01 0.44609E+02 -0.65070E+00 8016 0.359E+00 0.498E+02
DAV: 44 0.133830543244E+02 0.81249E+01 -0.49173E+00 9184 0.349E+00 0.474E+02
DAV: 45 0.398167600570E+02 0.26434E+02 -0.38696E+00 8464 0.265E+00 0.446E+02
DAV: 46 0.660388948012E+02 0.26222E+02 -0.34708E+00 8904 0.291E+00 0.428E+02
DAV: 47 0.108075112985E+03 0.42036E+02 -0.75532E+00 8800 0.368E+00 0.390E+02
DAV: 48 0.139915020799E+03 0.31840E+02 -0.99739E+00 9216 0.468E+00 0.352E+02
DAV: 49 0.145195439675E+03 0.52804E+01 -0.14430E+00 9656 0.119E+00 0.349E+02
DAV: 50 0.161441653477E+03 0.16246E+02 -0.34488E+00 8960 0.249E+00 0.324E+02
DAV: 51 0.187462747686E+03 0.26021E+02 -0.34974E+02 9672 0.253E+01 0.119E+02
DAV: 52 0.183680998177E+03 -0.37817E+01 -0.87088E+01 9400 0.606E+00 0.116E+02
DAV: 53 0.180267989240E+03 -0.34130E+01 -0.44699E+00 10000 0.161E+00 0.117E+02
DAV: 54 0.180678351012E+03 0.41036E+00 -0.29081E-01 9312 0.356E-01 0.116E+02
DAV: 55 0.179897546907E+03 -0.78080E+00 -0.64183E-01 9896 0.107E+00 0.117E+02
DAV: 56 0.200458642407E+03 0.20561E+02 -0.30934E+01 9864 0.845E+00 0.938E+01
DAV: 57 0.213895633511E+03 0.13437E+02 -0.13506E+01 9776 0.499E+00 0.798E+01
DAV: 58 0.228469775056E+03 0.14574E+02 -0.13840E+01 10272 0.525E+00 0.686E+01
DAV: 59 0.229721507147E+03 0.12517E+01 -0.72628E+00 10024 0.426E+00 0.687E+01
DAV: 60 0.233589875972E+03 0.38684E+01 -0.54954E+00 9552 0.347E+00
-----------------------------------------------------------------------------
| |
| 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 electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
1 F= 0.23358988E+03 E0= 0.23362513E+03 d E =-.105759E+00