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
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
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 0.138700963834E+05 0.13870E+05 -0.71199E+05 9832 0.100E+03
DAV: 2 -0.645691999537E+01 -0.13877E+05 -0.13386E+05 7896 0.413E+02
DAV: 3 -0.690916031589E+03 -0.68446E+03 -0.65261E+03 10016 0.798E+01
DAV: 4 -0.718320968794E+03 -0.27405E+02 -0.26513E+02 9200 0.121E+01
DAV: 5 -0.719702528640E+03 -0.13816E+01 -0.13579E+01 10008 0.218E+00 0.648E+02
DAV: 6 -0.195599638310E+04 -0.12363E+04 -0.61007E+03 10928 0.983E+01 0.256E+02
DAV: 7 -0.388525286899E+05 -0.36897E+05 -0.47717E+05 10936 0.317E+02 0.200E+03
DAV: 8 -0.355358497926E+05 0.33167E+04 -0.27858E+04 9576 0.195E+02 0.250E+03
DAV: 9 -0.286887486317E+05 0.68471E+04 -0.35273E+03 10160 0.862E+01 0.272E+03
DAV: 10 -0.261977769507E+05 0.24910E+04 -0.73382E+02 9608 0.367E+01 0.266E+03
DAV: 11 -0.214007531511E+05 0.47970E+04 -0.21466E+02 9592 0.297E+01 0.251E+03
DAV: 12 -0.116893690233E+05 0.97114E+04 -0.21750E+04 10952 0.124E+02 0.193E+03
DAV: 13 -0.125667323777E+05 -0.87736E+03 -0.71452E+03 9600 0.633E+01 0.179E+03
DAV: 14 -0.116505470364E+05 0.91619E+03 -0.59394E+02 9616 0.471E+01 0.159E+03
DAV: 15 -0.707237471482E+04 0.45782E+04 -0.77033E+03 9872 0.848E+01 0.825E+02
DAV: 16 -0.425084013756E+04 0.28215E+04 -0.52834E+03 9856 0.111E+02 0.658E+02
DAV: 17 -0.180066321490E+04 0.24502E+04 -0.51680E+03 9768 0.629E+01 0.223E+02
DAV: 18 -0.113714802943E+04 0.66352E+03 -0.25511E+03 10328 0.417E+01 0.222E+02
DAV: 19 -0.895836812090E+03 0.24131E+03 -0.10269E+03 9584 0.337E+01 0.141E+02
DAV: 20 -0.762350442141E+03 0.13349E+03 -0.40866E+02 9752 0.224E+01 0.121E+02
DAV: 21 -0.830790007234E+03 -0.68440E+02 -0.19665E+02 9408 0.216E+01 0.124E+02
DAV: 22 -0.766698965165E+03 0.64091E+02 -0.52126E+01 9360 0.840E+00 0.111E+02
DAV: 23 -0.746369511715E+03 0.20329E+02 -0.20167E+01 9120 0.606E+00 0.104E+02
DAV: 24 -0.955577994255E+03 -0.20921E+03 -0.66720E+01 9208 0.114E+01 0.139E+02
DAV: 25 -0.831830376725E+03 0.12375E+03 -0.24276E+01 9016 0.577E+00 0.133E+02
DAV: 26 -0.771575146998E+03 0.60255E+02 -0.12485E+02 9384 0.141E+01 0.179E+02
DAV: 27 -0.769990346855E+03 0.15848E+01 -0.54254E+01 9432 0.428E+00 0.179E+02
DAV: 28 -0.775875555085E+03 -0.58852E+01 -0.26330E+00 9544 0.155E+00 0.183E+02
DAV: 29 -0.809247261735E+03 -0.33372E+02 -0.20201E+01 9296 0.523E+00 0.222E+02
DAV: 30 -0.822541954395E+03 -0.13295E+02 -0.42339E+00 9408 0.187E+00 0.238E+02
DAV: 31 -0.816096041588E+03 0.64459E+01 -0.72833E-01 9168 0.853E-01 0.230E+02
DAV: 32 -0.826323090330E+03 -0.10227E+02 -0.66568E-01 9160 0.875E-01 0.238E+02
DAV: 33 -0.783497233221E+03 0.42826E+02 -0.17761E+01 9264 0.491E+00 0.190E+02
DAV: 34 -0.733679968402E+03 0.49817E+02 -0.43895E+01 9280 0.776E+00 0.118E+02
DAV: 35 -0.666655113820E+03 0.67025E+02 -0.13216E+02 9112 0.133E+01 0.121E+02
DAV: 36 -0.647196256387E+03 0.19459E+02 -0.40353E+01 9536 0.782E+00 0.160E+02
DAV: 37 -0.680211839822E+03 -0.33016E+02 -0.16513E+02 9480 0.186E+01 0.326E+02
DAV: 38 -0.665708996522E+03 0.14503E+02 -0.20729E+01 9040 0.462E+00 0.297E+02
DAV: 39 -0.654130250293E+03 0.11579E+02 -0.87890E+00 9696 0.427E+00 0.272E+02
DAV: 40 -0.646700434360E+03 0.74298E+01 -0.69989E+00 9320 0.374E+00 0.266E+02
DAV: 41 -0.644761833331E+03 0.19386E+01 -0.24033E+00 9240 0.201E+00 0.279E+02
DAV: 42 -0.645218661450E+03 -0.45683E+00 -0.27332E+00 9240 0.221E+00 0.298E+02
DAV: 43 -0.646529325020E+03 -0.13107E+01 -0.14006E+00 9544 0.164E+00 0.309E+02
DAV: 44 -0.656946852878E+03 -0.10418E+02 -0.63232E+00 9240 0.354E+00 0.352E+02
DAV: 45 -0.682188388497E+03 -0.25242E+02 -0.12775E+01 9000 0.499E+00 0.414E+02
DAV: 46 -0.693560766727E+03 -0.11372E+02 -0.28502E+00 9968 0.189E+00 0.441E+02
DAV: 47 -0.687955980161E+03 0.56048E+01 -0.58074E-01 8832 0.879E-01 0.429E+02
DAV: 48 -0.666330293232E+03 0.21626E+02 -0.71666E+00 9064 0.320E+00 0.382E+02
DAV: 49 -0.661835526136E+03 0.44948E+01 -0.49337E+00 9456 0.267E+00 0.351E+02
DAV: 50 -0.661987459722E+03 -0.15193E+00 -0.65416E-01 9376 0.997E-01 0.347E+02
DAV: 51 -0.673586428034E+03 -0.11599E+02 -0.21238E+02 9128 0.217E+01 0.144E+02
DAV: 52 -0.645433415354E+03 0.28153E+02 -0.66105E+01 9712 0.770E+00 0.120E+02
DAV: 53 -0.635139777699E+03 0.10294E+02 -0.94317E+00 9896 0.377E+00 0.106E+02
DAV: 54 -0.630550914151E+03 0.45889E+01 -0.35195E+00 9272 0.273E+00 0.931E+01
DAV: 55 -0.626998885886E+03 0.35520E+01 -0.35516E+00 9056 0.286E+00 0.769E+01
DAV: 56 -0.609452873908E+03 0.17546E+02 -0.54527E+01 9224 0.104E+01 0.285E+01
DAV: 57 -0.607324944975E+03 0.21279E+01 -0.11166E+01 8768 0.542E+00 0.280E+01
DAV: 58 -0.605985318243E+03 0.13396E+01 -0.52923E+00 9256 0.328E+00 0.277E+01
DAV: 59 -0.602427920280E+03 0.35574E+01 -0.39198E+00 9232 0.301E+00 0.222E+01
DAV: 60 -0.603632027269E+03 -0.12041E+01 -0.44811E+00 9328 0.294E+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= -.60363203E+03 E0= -.60363361E+03 d E =0.475347E-02