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 3 (rank 3, local rank 3, 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 0.185679651093E+05 0.18568E+05 -0.72136E+05 9104 0.100E+03
DAV: 2 0.477665492472E+04 -0.13791E+05 -0.13278E+05 7936 0.412E+02
DAV: 3 0.404167248041E+04 -0.73498E+03 -0.69708E+03 10116 0.817E+01
DAV: 4 0.400665936230E+04 -0.35013E+02 -0.33547E+02 9400 0.140E+01
DAV: 5 0.400448409991E+04 -0.21753E+01 -0.21307E+01 10384 0.302E+00 0.134E+03
DAV: 6 0.209074108060E+04 -0.19137E+04 -0.10746E+04 10896 0.119E+02 0.328E+02
DAV: 7 -0.624643659024E+05 -0.64555E+05 -0.85615E+05 11248 0.438E+02 0.280E+03
DAV: 8 -0.555453349656E+05 0.69190E+04 -0.45806E+04 9840 0.282E+02 0.387E+03
DAV: 9 -0.383600960524E+05 0.17185E+05 -0.89285E+03 11120 0.142E+02 0.392E+03
DAV: 10 -0.290870201647E+05 0.92731E+04 -0.29804E+03 11592 0.748E+01 0.377E+03
DAV: 11 -0.129329472759E+05 0.16154E+05 -0.26185E+03 9168 0.416E+01 0.318E+03
DAV: 12 0.356536811533E+04 0.16498E+05 -0.11946E+05 12408 0.148E+02 0.114E+03
DAV: 13 0.201573206498E+04 -0.15496E+04 -0.31661E+04 10268 0.183E+02 0.505E+02
DAV: 14 0.881127008694E+03 -0.11346E+04 -0.17680E+04 10444 0.118E+02 0.729E+02
DAV: 15 0.124324243277E+04 0.36212E+03 -0.29849E+03 9160 0.458E+01 0.591E+02
DAV: 16 0.185089197670E+04 0.60765E+03 -0.30933E+02 9680 0.168E+01 0.581E+02
DAV: 17 0.266892096584E+04 0.81803E+03 -0.27238E+02 8608 0.211E+01 0.681E+02
DAV: 18 0.287168549193E+04 0.20276E+03 -0.36921E+02 9768 0.239E+01 0.655E+02
DAV: 19 0.297995590426E+04 0.10827E+03 -0.99409E+01 9224 0.116E+01 0.665E+02
DAV: 20 0.313614491044E+04 0.15619E+03 -0.40593E+01 9152 0.826E+00 0.659E+02
DAV: 21 0.344533853708E+04 0.30919E+03 -0.87341E+01 8936 0.115E+01 0.604E+02
DAV: 22 0.367606085716E+04 0.23072E+03 -0.10338E+02 9288 0.137E+01 0.523E+02
DAV: 23 0.384228369472E+04 0.16622E+03 -0.21263E+02 10012 0.152E+01 0.443E+02
DAV: 24 0.394374830607E+04 0.10146E+03 -0.14133E+02 9920 0.109E+01 0.371E+02
DAV: 25 0.393224699435E+04 -0.11501E+02 -0.26839E+01 9592 0.487E+00 0.364E+02
DAV: 26 0.395843174108E+04 0.26185E+02 -0.70319E+00 9120 0.328E+00 0.354E+02
DAV: 27 0.399123907964E+04 0.32807E+02 -0.12380E+01 8872 0.518E+00 0.336E+02
DAV: 28 0.400919705943E+04 0.17958E+02 -0.98979E+00 8832 0.409E+00 0.340E+02
DAV: 29 0.403422284025E+04 0.25026E+02 -0.33488E+01 8720 0.863E+00 0.330E+02
DAV: 30 0.405746666810E+04 0.23244E+02 -0.15430E+01 9088 0.475E+00 0.317E+02
DAV: 31 0.406883601062E+04 0.11369E+02 -0.37065E+00 9568 0.217E+00 0.315E+02
DAV: 32 0.404128207881E+04 -0.27554E+02 -0.18630E+01 8896 0.518E+00 0.330E+02
DAV: 33 0.405783647194E+04 0.16554E+02 -0.37246E+00 8976 0.273E+00 0.334E+02
DAV: 34 0.402418323786E+04 -0.33653E+02 -0.90205E+00 9144 0.469E+00 0.362E+02
DAV: 35 0.403415797087E+04 0.99747E+01 -0.41041E+00 9072 0.248E+00 0.385E+02
DAV: 36 0.403403666941E+04 -0.12130E+00 -0.29063E+00 8560 0.210E+00 0.416E+02
DAV: 37 0.402207566063E+04 -0.11961E+02 -0.17973E+00 9104 0.180E+00 0.435E+02
DAV: 38 0.401906110418E+04 -0.30146E+01 -0.26389E-01 9328 0.691E-01 0.444E+02
DAV: 39 0.401942035498E+04 0.35925E+00 -0.24596E-02 9320 0.166E-01 0.443E+02
DAV: 40 0.402214035772E+04 0.27200E+01 -0.39371E-02 8688 0.239E-01 0.439E+02
DAV: 41 0.402605730113E+04 0.39169E+01 -0.11803E-01 9144 0.450E-01 0.432E+02
DAV: 42 0.402593032647E+04 -0.12697E+00 -0.92839E-03 9128 0.956E-02 0.433E+02
DAV: 43 0.402420111305E+04 -0.17292E+01 -0.11343E-02 8976 0.165E-01 0.435E+02
DAV: 44 0.402802857250E+04 0.38275E+01 -0.10583E+00 8928 0.134E+00 0.421E+02
DAV: 45 0.406403796195E+04 0.36009E+02 -0.78177E+00 8888 0.349E+00 0.362E+02
DAV: 46 0.409543190589E+04 0.31394E+02 -0.11942E+01 9304 0.445E+00 0.271E+02
DAV: 47 0.410780288899E+04 0.12371E+02 -0.48565E+00 9544 0.282E+00 0.215E+02
DAV: 48 0.411001224373E+04 0.22094E+01 -0.50574E-01 9640 0.775E-01 0.210E+02
DAV: 49 0.411196430411E+04 0.19521E+01 -0.12768E-01 9392 0.472E-01 0.204E+02
DAV: 50 0.411105546193E+04 -0.90884E+00 -0.71239E-02 8712 0.362E-01 0.206E+02
DAV: 51 0.410970919863E+04 -0.13463E+01 -0.97763E+01 9144 0.159E+01 0.699E+01
DAV: 52 0.410792147333E+04 -0.17877E+01 -0.20362E+01 9536 0.328E+00 0.764E+01
DAV: 53 0.410793629374E+04 0.14820E-01 -0.80105E-01 9968 0.536E-01 0.760E+01
DAV: 54 0.410667041664E+04 -0.12659E+01 -0.19442E-01 9964 0.506E-01 0.777E+01
DAV: 55 0.410685964323E+04 0.18923E+00 -0.32112E-01 9248 0.914E-01 0.777E+01
DAV: 56 0.411518132845E+04 0.83217E+01 -0.39389E+01 9296 0.999E+00 0.753E+01
DAV: 57 0.411842513603E+04 0.32438E+01 -0.15091E+01 8976 0.466E+00 0.751E+01
DAV: 58 0.411820791736E+04 -0.21722E+00 -0.61322E+00 9456 0.337E+00 0.724E+01
DAV: 59 0.411869320938E+04 0.48529E+00 -0.13605E+00 9288 0.165E+00 0.725E+01
DAV: 60 0.411937743160E+04 0.68422E+00 -0.20532E+00 9352 0.194E+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= 0.41193774E+04 E0= 0.41193888E+04 d E =-.339559E-01