Using device 0 (rank 0, local rank 0, local size 2) : Tesla V100-SXM2-16GB
Using device 1 (rank 1, local rank 1, local size 2) : Tesla V100-SXM2-16GB
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on 1 cores, 2 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 GeSiO AlC H
POSCAR found : 6 types and 215 ions
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 CUFFT plans with grid size 128 x 96 x 64...
creating 32 CUFFT plans with grid size 128 x 96 x 64...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.202554552611E+05 0.20255E+05 -0.43682E+05 3256 0.209E+03
DAV: 2 0.319023905122E+04 -0.17065E+05 -0.16602E+05 3992 0.542E+02
DAV: 3 -0.601864493118E+03 -0.37921E+04 -0.36468E+04 3784 0.241E+02
DAV: 4 -0.112445713729E+04 -0.52259E+03 -0.51256E+03 4208 0.953E+01
DAV: 5 -0.114984861191E+04 -0.25391E+02 -0.25238E+02 4032 0.212E+01 0.524E+03
DAV: 6 -0.976160437986E+03 0.17369E+03 -0.48749E+02 4528 0.430E+01 0.229E+02
DAV: 7 -0.100204083490E+04 -0.25880E+02 -0.22155E+02 4096 0.418E+01 0.749E+02
DAV: 8 -0.986981393114E+03 0.15059E+02 -0.10383E+02 4208 0.302E+01 0.154E+02
DAV: 9 -0.969723173089E+03 0.17258E+02 -0.14029E+02 4472 0.222E+01 0.350E+02
DAV: 10 -0.966065880872E+03 0.36573E+01 -0.65855E+01 3776 0.798E+00 0.988E+02
DAV: 11 -0.973740528054E+03 -0.76746E+01 -0.11640E+01 4280 0.627E+00 0.115E+03
DAV: 12 -0.974006221354E+03 -0.26569E+00 -0.47691E+00 3800 0.248E+00 0.111E+03
DAV: 13 -0.973916114762E+03 0.90107E-01 -0.57287E-01 3680 0.104E+00 0.109E+03
DAV: 14 -0.975187493421E+03 -0.12714E+01 -0.11897E+01 4096 0.216E+00 0.108E+03
DAV: 15 -0.968135577567E+03 0.70519E+01 -0.20547E+01 4248 0.984E+00 0.716E+02
DAV: 16 -0.972550624937E+03 -0.44150E+01 -0.25333E+01 3808 0.860E+00 0.223E+02
DAV: 17 -0.967759583659E+03 0.47910E+01 -0.81107E+00 3824 0.659E+00 0.159E+02
DAV: 18 -0.967476707563E+03 0.28288E+00 -0.67305E+00 3776 0.526E+00 0.432E+02
DAV: 19 -0.967666103333E+03 -0.18940E+00 -0.30539E+00 3936 0.474E+00 0.475E+02
DAV: 20 -0.968886892140E+03 -0.12208E+01 -0.11725E+00 3648 0.208E+00 0.369E+02
DAV: 21 -0.969067613304E+03 -0.18072E+00 -0.31889E-01 3576 0.691E-01 0.315E+02
DAV: 22 -0.967885309629E+03 0.11823E+01 -0.91319E-01 3944 0.104E+00 0.364E+02
DAV: 23 -0.968149168402E+03 -0.26386E+00 -0.14500E-01 3616 0.531E-01 0.360E+02
DAV: 24 -0.968005187198E+03 0.14398E+00 -0.11736E-01 4272 0.932E-01 0.305E+02
DAV: 25 -0.966659079619E+03 0.13461E+01 -0.84411E-01 4032 0.235E+00 0.263E+02
DAV: 26 -0.965464387521E+03 0.11947E+01 -0.82009E-01 3976 0.200E+00 0.260E+02
DAV: 27 -0.962659943305E+03 0.28044E+01 -0.33524E+00 3712 0.391E+00 0.444E+02
DAV: 28 -0.961042261556E+03 0.16177E+01 -0.38247E+00 3856 0.426E+00 0.132E+02
DAV: 29 -0.961520973846E+03 -0.47871E+00 -0.45009E+00 3536 0.238E+00 0.490E+02
DAV: 30 -0.960919697985E+03 0.60128E+00 -0.72617E+00 3792 0.216E+00 0.112E+02
DAV: 31 -0.960773920447E+03 0.14578E+00 -0.12236E+00 3616 0.223E+00 0.150E+02
DAV: 32 -0.960918050848E+03 -0.14413E+00 -0.40862E-01 3520 0.145E+00 0.577E+01
DAV: 33 -0.960978708804E+03 -0.60658E-01 -0.22669E-01 3936 0.842E-01 0.144E+02
DAV: 34 -0.960762097895E+03 0.21661E+00 -0.14830E-01 3696 0.941E-01 0.326E+01
DAV: 35 -0.960745127439E+03 0.16970E-01 -0.10798E-01 3728 0.435E-01 0.106E+02
DAV: 36 -0.960704898581E+03 0.40229E-01 -0.37208E-02 3720 0.350E-01 0.142E+02
DAV: 37 -0.960589085549E+03 0.11581E+00 -0.91734E-02 3664 0.550E-01 0.164E+02
DAV: 38 -0.960579097196E+03 0.99884E-02 -0.35455E-02 3584 0.191E-01 0.162E+02
DAV: 39 -0.960552995741E+03 0.26101E-01 -0.19791E-02 4008 0.398E-01 0.196E+02
DAV: 40 -0.960440508157E+03 0.11249E+00 -0.80163E-02 3456 0.280E-01 0.115E+02
DAV: 41 -0.960330615476E+03 0.10989E+00 -0.66941E-02 3680 0.414E-01 0.172E+02
DAV: 42 -0.960243849665E+03 0.86766E-01 -0.80743E-02 3568 0.297E-01 0.116E+02
DAV: 43 -0.960160455793E+03 0.83394E-01 -0.34706E-02 3512 0.351E-01 0.132E+02
DAV: 44 -0.960083981633E+03 0.76474E-01 -0.67774E-02 3344 0.357E-01 0.797E+01
DAV: 45 -0.960018378615E+03 0.65603E-01 -0.45977E-02 3568 0.401E-01 0.696E+01
DAV: 46 -0.959977268398E+03 0.41110E-01 -0.75608E-02 3320 0.414E-01 0.343E+01
DAV: 47 -0.959964538976E+03 0.12729E-01 -0.48472E-02 3568 0.343E-01 0.245E+01
DAV: 48 -0.959962202519E+03 0.23365E-02 -0.18802E-02 3296 0.183E-01 0.697E+00
DAV: 49 -0.959962664306E+03 -0.46179E-03 -0.49067E-03 3240 0.106E-01 0.575E+00
DAV: 50 -0.959961533219E+03 0.11311E-02 -0.24785E-03 3296 0.102E-01 0.164E+01
DAV: 51 -0.959960932299E+03 0.60092E-03 -0.11638E-03 3304 0.823E-02 0.170E+01
DAV: 52 -0.959961456492E+03 -0.52419E-03 -0.15499E-03 2968 0.496E-02 0.239E+01
DAV: 53 -0.959960623696E+03 0.83280E-03 -0.16368E-03 3016 0.570E-02 0.915E+00
DAV: 54 -0.959961305410E+03 -0.68171E-03 -0.10259E-03 3152 0.488E-02 0.736E+00
DAV: 55 -0.959961751357E+03 -0.44595E-03 -0.75943E-04 3072 0.386E-02 0.525E+00
DAV: 56 -0.959965685815E+03 -0.39345E-02 -0.77473E-03 3288 0.133E-01 0.141E+01
DAV: 57 -0.959966200635E+03 -0.51482E-03 -0.50751E-03 2912 0.615E-02 0.148E+00
DAV: 58 -0.959965285987E+03 0.91465E-03 -0.49363E-04 2800 0.432E-02 0.541E+00
DAV: 59 -0.959964314520E+03 0.97147E-03 -0.37075E-04 2824 0.307E-02 0.452E+00
DAV: 60 -0.959962641090E+03 0.16734E-02 -0.41719E-04 3160 0.489E-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= -.95996264E+03 E0= -.95991024E+03 d E =-.157199E+00