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 1 (rank 1, local rank 1, 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 0.138868933405E+05 0.13887E+05 -0.71016E+05 9432 0.101E+03
DAV: 2 -0.187367749673E+02 -0.13906E+05 -0.13416E+05 7868 0.414E+02
DAV: 3 -0.713510975593E+03 -0.69477E+03 -0.66127E+03 10040 0.803E+01
DAV: 4 -0.743971579752E+03 -0.30461E+02 -0.29319E+02 9208 0.126E+01
DAV: 5 -0.745702026421E+03 -0.17304E+01 -0.16970E+01 10016 0.226E+00 0.101E+03
DAV: 6 -0.122433815666E+04 -0.47864E+03 -0.20673E+03 11016 0.646E+01 0.339E+02
DAV: 7 -0.375508787111E+05 -0.36327E+05 -0.41638E+05 10776 0.401E+02 0.151E+03
DAV: 8 -0.192948870562E+05 0.18256E+05 -0.22389E+04 9500 0.189E+02 0.139E+03
DAV: 9 -0.151762428906E+05 0.41186E+04 -0.42418E+03 9736 0.872E+01 0.954E+02
DAV: 10 -0.310743690006E+04 0.12069E+05 -0.15857E+05 12016 0.191E+02 0.485E+02
DAV: 11 -0.259471984850E+04 0.51272E+03 -0.22783E+04 9176 0.148E+02 0.328E+02
DAV: 12 -0.102440959921E+04 0.15703E+04 -0.35936E+03 8632 0.472E+01 0.225E+02
DAV: 13 -0.119795802629E+04 -0.17355E+03 -0.26922E+03 10272 0.465E+01 0.207E+02
DAV: 14 -0.700539050660E+03 0.49742E+03 -0.20402E+03 10624 0.308E+01 0.192E+02
DAV: 15 -0.698115051115E+03 0.24240E+01 -0.10071E+03 10792 0.294E+01 0.160E+02
DAV: 16 -0.687943745981E+03 0.10171E+02 -0.16359E+02 9440 0.910E+00 0.161E+02
DAV: 17 -0.692045291352E+03 -0.41015E+01 -0.75580E+01 9808 0.131E+01 0.155E+02
DAV: 18 -0.654174324655E+03 0.37871E+02 -0.36618E+01 9568 0.871E+00 0.145E+02
DAV: 19 -0.655778085116E+03 -0.16038E+01 -0.37048E+01 9424 0.108E+01 0.130E+02
DAV: 20 -0.642337849619E+03 0.13440E+02 -0.51860E+01 9808 0.121E+01 0.110E+02
DAV: 21 -0.641539675843E+03 0.79817E+00 -0.14482E+01 9456 0.348E+00 0.108E+02
DAV: 22 -0.673384682753E+03 -0.31845E+02 -0.18829E+01 9800 0.753E+00 0.948E+01
DAV: 23 -0.662064794167E+03 0.11320E+02 -0.61211E+00 9360 0.291E+00 0.860E+01
DAV: 24 -0.706751237471E+03 -0.44686E+02 -0.65223E+01 9256 0.125E+01 0.760E+01
DAV: 25 -0.685894453037E+03 0.20857E+02 -0.23902E+01 9264 0.604E+00 0.734E+01
DAV: 26 -0.674533626410E+03 0.11361E+02 -0.25303E+00 9120 0.229E+00 0.699E+01
DAV: 27 -0.667634534022E+03 0.68991E+01 -0.15513E+00 9424 0.217E+00 0.671E+01
DAV: 28 -0.646404210381E+03 0.21230E+02 -0.46438E+00 9544 0.328E+00 0.585E+01
DAV: 29 -0.636062861532E+03 0.10341E+02 -0.48483E+00 9720 0.280E+00 0.546E+01
DAV: 30 -0.633084061255E+03 0.29788E+01 -0.92756E-01 9336 0.131E+00 0.537E+01
DAV: 31 -0.629527941480E+03 0.35561E+01 -0.14038E+00 9360 0.162E+00 0.497E+01
DAV: 32 -0.624582610027E+03 0.49453E+01 -0.19303E+00 9360 0.177E+00 0.448E+01
DAV: 33 -0.620197264490E+03 0.43853E+01 -0.13513E+00 9592 0.167E+00 0.398E+01
DAV: 34 -0.617243567654E+03 0.29537E+01 -0.81417E-01 9456 0.143E+00 0.352E+01
DAV: 35 -0.615351011695E+03 0.18926E+01 -0.66974E-01 9712 0.123E+00 0.327E+01
DAV: 36 -0.613981358376E+03 0.13697E+01 -0.39993E-01 9776 0.106E+00 0.304E+01
DAV: 37 -0.612472207022E+03 0.15092E+01 -0.52018E-01 9816 0.131E+00 0.269E+01
DAV: 38 -0.611101601205E+03 0.13706E+01 -0.91920E-01 9808 0.184E+00 0.224E+01
DAV: 39 -0.610569680034E+03 0.53192E+00 -0.55285E-01 9520 0.130E+00 0.189E+01
DAV: 40 -0.610200050210E+03 0.36963E+00 -0.43677E-01 9672 0.120E+00 0.144E+01
DAV: 41 -0.610311646038E+03 -0.11160E+00 -0.31911E-01 9992 0.116E+00 0.120E+01
DAV: 42 -0.610453698860E+03 -0.14205E+00 -0.21343E-01 9488 0.877E-01 0.109E+01
DAV: 43 -0.610473806017E+03 -0.20107E-01 -0.96853E-02 9552 0.526E-01 0.107E+01
DAV: 44 -0.610326046784E+03 0.14776E+00 -0.42766E-02 9672 0.327E-01 0.986E+00
DAV: 45 -0.610006781827E+03 0.31926E+00 -0.11449E-01 9760 0.575E-01 0.758E+00
DAV: 46 -0.609996941622E+03 0.98402E-02 -0.27157E-02 9344 0.194E-01 0.707E+00
DAV: 47 -0.610009841731E+03 -0.12900E-01 -0.69838E-03 10064 0.933E-02 0.702E+00
DAV: 48 -0.609969186552E+03 0.40655E-01 -0.10791E-02 10096 0.165E-01 0.645E+00
DAV: 49 -0.609817957405E+03 0.15123E+00 -0.43634E-02 9976 0.437E-01 0.516E+00
DAV: 50 -0.609679213408E+03 0.13874E+00 -0.66162E-02 10248 0.588E-01 0.402E+00
DAV: 51 -0.609780734012E+03 -0.10152E+00 -0.10198E-01 9304 0.682E-01 0.393E+00
DAV: 52 -0.609722110173E+03 0.58624E-01 -0.21206E-02 9528 0.322E-01 0.302E+00
DAV: 53 -0.609626628658E+03 0.95482E-01 -0.76900E-02 9720 0.644E-01 0.138E+00
DAV: 54 -0.609606514157E+03 0.20115E-01 -0.38003E-02 9640 0.362E-01 0.104E+00
DAV: 55 -0.609602412285E+03 0.41019E-02 -0.17517E-02 9584 0.213E-01 0.821E-01
DAV: 56 -0.609602533163E+03 -0.12088E-03 -0.69739E-03 9368 0.138E-01 0.567E-01
DAV: 57 -0.609601943580E+03 0.58958E-03 -0.53563E-03 9256 0.124E-01 0.298E-01
DAV: 58 -0.609601888936E+03 0.54644E-04 -0.19098E-03 9736 0.813E-02 0.224E-01
DAV: 59 -0.609601881811E+03 0.71244E-05 -0.18459E-03 9112 0.731E-02 0.172E-01
DAV: 60 -0.609602008120E+03 -0.12631E-03 -0.16862E-03 9528 0.562E-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= -.60960201E+03 E0= -.60959619E+03 d E =-.174645E-01