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
Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
Using device 2 (rank 2, local rank 2, 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 0.131155755831E+05 0.13116E+05 -0.70386E+05 9048 0.994E+02
DAV: 2 -0.498815209489E+03 -0.13614E+05 -0.13130E+05 7888 0.407E+02
DAV: 3 -0.117459036838E+04 -0.67578E+03 -0.64476E+03 10024 0.775E+01
DAV: 4 -0.120404483945E+04 -0.29454E+02 -0.28338E+02 9216 0.122E+01
DAV: 5 -0.120567535963E+04 -0.16305E+01 -0.16007E+01 10080 0.234E+00 0.159E+02
DAV: 6 -0.211448281325E+04 -0.90881E+03 -0.45694E+03 11168 0.678E+01 0.208E+02
DAV: 7 -0.145986466060E+04 0.65462E+03 -0.98499E+03 10252 0.545E+01 0.153E+02
DAV: 8 -0.174635000120E+04 -0.28649E+03 -0.53360E+03 10632 0.499E+01 0.172E+02
DAV: 9 -0.176372352391E+04 -0.17374E+02 -0.79489E+03 10816 0.480E+01 0.187E+02
DAV: 10 -0.116523903409E+04 0.59848E+03 -0.18400E+03 10656 0.307E+01 0.684E+01
DAV: 11 -0.114631125304E+04 0.18928E+02 -0.74783E+02 9856 0.271E+01 0.607E+01
DAV: 12 -0.111639289046E+04 0.29918E+02 -0.18558E+02 9712 0.143E+01 0.553E+01
DAV: 13 -0.110582300773E+04 0.10570E+02 -0.39574E+01 9488 0.725E+00 0.471E+01
DAV: 14 -0.110743173791E+04 -0.16087E+01 -0.16583E+01 9832 0.215E+00 0.480E+01
DAV: 15 -0.110661469811E+04 0.81704E+00 -0.29200E-01 9664 0.432E-01 0.469E+01
DAV: 16 -0.110577996114E+04 0.83474E+00 -0.25978E-01 9576 0.539E-01 0.437E+01
DAV: 17 -0.110561942429E+04 0.16054E+00 -0.62909E-02 9088 0.280E-01 0.434E+01
DAV: 18 -0.111009283092E+04 -0.44734E+01 -0.35459E+01 8544 0.436E+00 0.246E+01
DAV: 19 -0.111485458398E+04 -0.47618E+01 -0.61047E+00 9360 0.296E+00 0.247E+01
DAV: 20 -0.111727958360E+04 -0.24250E+01 -0.33053E+00 9504 0.310E+00 0.261E+01
DAV: 21 -0.112011044248E+04 -0.28309E+01 -0.37772E+00 9312 0.300E+00 0.263E+01
DAV: 22 -0.111854157148E+04 0.15689E+01 -0.23360E+00 9232 0.220E+00 0.236E+01
DAV: 23 -0.111565563955E+04 0.28859E+01 -0.10208E+00 9080 0.152E+00 0.213E+01
DAV: 24 -0.111395538097E+04 0.17003E+01 -0.31465E-01 9192 0.887E-01 0.208E+01
DAV: 25 -0.111240429706E+04 0.15511E+01 -0.12620E-01 9200 0.559E-01 0.205E+01
DAV: 26 -0.111267616319E+04 -0.27187E+00 -0.15063E-02 9184 0.123E-01 0.205E+01
DAV: 27 -0.111070305972E+04 0.19731E+01 -0.10256E-01 8832 0.379E-01 0.203E+01
DAV: 28 -0.110498440110E+04 0.57187E+01 -0.86153E-01 8752 0.101E+00 0.190E+01
DAV: 29 -0.109906614906E+04 0.59183E+01 -0.14521E+00 8872 0.104E+00 0.863E+00
DAV: 30 -0.109914207319E+04 -0.75924E-01 -0.87290E-01 8424 0.255E-01 0.108E+01
DAV: 31 -0.109910814402E+04 0.33929E-01 -0.21702E-02 9512 0.602E-02 0.102E+01
DAV: 32 -0.109911831779E+04 -0.10174E-01 -0.87054E-03 8784 0.406E-02 0.106E+01
DAV: 33 -0.109892169460E+04 0.19662E+00 -0.74264E-02 9216 0.307E-01 0.927E+00
DAV: 34 -0.109945164730E+04 -0.52995E+00 -0.11506E+00 8928 0.250E-01 0.164E+01
DAV: 35 -0.109875119112E+04 0.70046E+00 -0.11284E+00 8744 0.344E-01 0.830E+00
DAV: 36 -0.109905286447E+04 -0.30167E+00 -0.14200E+00 8808 0.205E-01 0.136E+01
DAV: 37 -0.109881383989E+04 0.23902E+00 -0.87907E-01 8736 0.283E-01 0.977E+00
DAV: 38 -0.109865667078E+04 0.15717E+00 -0.46881E-01 9136 0.234E-01 0.452E+00
DAV: 39 -0.109892217093E+04 -0.26550E+00 -0.11801E+00 9104 0.255E-01 0.120E+01
DAV: 40 -0.109869608279E+04 0.22609E+00 -0.13920E-01 9264 0.184E-01 0.676E+00
DAV: 41 -0.109913975096E+04 -0.44367E+00 -0.50257E-01 8992 0.188E-01 0.142E+01
DAV: 42 -0.109874525727E+04 0.39449E+00 -0.23729E-01 9264 0.174E-01 0.797E+00
DAV: 43 -0.109917662538E+04 -0.43137E+00 -0.39878E-01 9264 0.189E-01 0.144E+01
DAV: 44 -0.109892491110E+04 0.25171E+00 -0.59740E-02 9384 0.111E-01 0.116E+01
DAV: 45 -0.109886663279E+04 0.58278E-01 -0.89899E-03 9432 0.625E-02 0.104E+01
DAV: 46 -0.109874573317E+04 0.12090E+00 -0.40085E-02 9240 0.515E-02 0.735E+00
DAV: 47 -0.109867319977E+04 0.72533E-01 -0.47523E-02 8944 0.452E-02 0.398E+00
DAV: 48 -0.109872696801E+04 -0.53768E-01 -0.28175E-02 8688 0.440E-02 0.647E+00
DAV: 49 -0.109869123387E+04 0.35734E-01 -0.12132E-02 8880 0.542E-02 0.476E+00
DAV: 50 -0.109871249776E+04 -0.21264E-01 -0.53558E-03 9184 0.587E-02 0.568E+00
DAV: 51 -0.109880151040E+04 -0.89013E-01 -0.31826E-02 9016 0.610E-02 0.862E+00
DAV: 52 -0.109868909791E+04 0.11241E+00 -0.45396E-02 8600 0.469E-02 0.463E+00
DAV: 53 -0.109868492801E+04 0.41699E-02 -0.16887E-03 8656 0.354E-02 0.420E+00
DAV: 54 -0.109869415261E+04 -0.92246E-02 -0.13987E-03 7896 0.243E-02 0.471E+00
DAV: 55 -0.109867426787E+04 0.19885E-01 -0.70018E-03 7240 0.155E-02 0.348E+00
DAV: 56 -0.109865339278E+04 0.20875E-01 -0.74509E-02 7840 0.293E-02 0.849E-01
DAV: 57 -0.109865583978E+04 -0.24470E-02 -0.63215E-03 7048 0.270E-02 0.831E-01
DAV: 58 -0.109865753866E+04 -0.16989E-02 -0.11151E-03 7616 0.210E-02 0.126E+00
DAV: 59 -0.109865760001E+04 -0.61348E-04 -0.44484E-04 7296 0.197E-02 0.126E+00
DAV: 60 -0.109865602985E+04 0.15702E-02 -0.13874E-03 6632 0.129E-02
-----------------------------------------------------------------------------
| |
| 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= -.10986560E+04 E0= -.10985665E+04 d E =-.268467E+00