Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80
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 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 0.133532683589E+05 0.13353E+05 -0.70421E+05 9480 0.999E+02
DAV: 2 -0.481807919733E+03 -0.13835E+05 -0.13351E+05 7892 0.412E+02
DAV: 3 -0.115456028895E+04 -0.67275E+03 -0.64317E+03 10008 0.786E+01
DAV: 4 -0.118239886858E+04 -0.27839E+02 -0.26905E+02 9200 0.120E+01
DAV: 5 -0.118391558129E+04 -0.15167E+01 -0.14863E+01 10040 0.212E+00 0.182E+02
DAV: 6 -0.223508218480E+04 -0.10512E+04 -0.57957E+03 11128 0.761E+01 0.233E+02
DAV: 7 -0.226279567660E+04 -0.27713E+02 -0.21104E+04 9984 0.701E+01 0.195E+02
DAV: 8 -0.326338243073E+04 -0.10006E+04 -0.20951E+04 10376 0.843E+01 0.241E+02
DAV: 9 -0.113932909719E+04 0.21241E+04 -0.58464E+03 10648 0.462E+01 0.984E+01
DAV: 10 -0.126923737008E+04 -0.12991E+03 -0.38978E+03 11056 0.459E+01 0.105E+02
DAV: 11 -0.109832647804E+04 0.17091E+03 -0.13925E+03 10992 0.331E+01 0.622E+01
DAV: 12 -0.109706235173E+04 0.12641E+01 -0.30346E+02 9808 0.159E+01 0.584E+01
DAV: 13 -0.108602750920E+04 0.11035E+02 -0.56448E+01 9440 0.698E+00 0.557E+01
DAV: 14 -0.108391963032E+04 0.21079E+01 -0.83943E+00 9824 0.515E+00 0.517E+01
DAV: 15 -0.108650516368E+04 -0.25855E+01 -0.17980E+00 9080 0.146E+00 0.532E+01
DAV: 16 -0.108285840749E+04 0.36468E+01 -0.17111E+00 9456 0.191E+00 0.526E+01
DAV: 17 -0.108366675534E+04 -0.80835E+00 -0.36906E-01 9248 0.399E-01 0.532E+01
DAV: 18 -0.108272681194E+04 0.93994E+00 -0.14412E-01 9720 0.734E-01 0.511E+01
DAV: 19 -0.108014365595E+04 0.25832E+01 -0.24918E+00 9304 0.140E+00 0.456E+01
DAV: 20 -0.107727619564E+04 0.28675E+01 -0.56816E+00 9088 0.279E+00 0.394E+01
DAV: 21 -0.107582583269E+04 0.14504E+01 -0.95792E+00 8920 0.405E+00 0.296E+01
DAV: 22 -0.108013844129E+04 -0.43126E+01 -0.37328E+00 9064 0.271E+00 0.286E+01
DAV: 23 -0.109198393173E+04 -0.11845E+02 -0.32891E+00 9120 0.233E+00 0.289E+01
DAV: 24 -0.110708474952E+04 -0.15101E+02 -0.44692E+00 8864 0.257E+00 0.274E+01
DAV: 25 -0.111203843595E+04 -0.49537E+01 -0.20486E+00 9160 0.219E+00 0.264E+01
DAV: 26 -0.111268453304E+04 -0.64610E+00 -0.46933E-01 9176 0.100E+00 0.265E+01
DAV: 27 -0.110379670267E+04 0.88878E+01 -0.11515E+00 9048 0.141E+00 0.273E+01
DAV: 28 -0.108922018285E+04 0.14577E+02 -0.15778E+00 9256 0.144E+00 0.293E+01
DAV: 29 -0.107937490692E+04 0.98453E+01 -0.80262E-01 9512 0.925E-01 0.287E+01
DAV: 30 -0.107111021210E+04 0.82647E+01 -0.14542E+00 9624 0.743E-01 0.257E+01
DAV: 31 -0.107008433012E+04 0.10259E+01 -0.65639E-01 9344 0.379E-01 0.204E+01
DAV: 32 -0.107038391428E+04 -0.29958E+00 -0.68012E-01 8856 0.158E-01 0.205E+01
DAV: 33 -0.107012846364E+04 0.25545E+00 -0.29483E-01 9320 0.189E-01 0.203E+01
DAV: 34 -0.107014029058E+04 -0.11827E-01 -0.58506E-01 9168 0.153E-01 0.217E+01
DAV: 35 -0.107003204270E+04 0.10825E+00 -0.74075E-03 8672 0.857E-02 0.215E+01
DAV: 36 -0.107019731025E+04 -0.16527E+00 -0.57089E-02 8912 0.690E-02 0.224E+01
DAV: 37 -0.106980694235E+04 0.39037E+00 -0.10669E+00 9136 0.332E-01 0.196E+01
DAV: 38 -0.107001101544E+04 -0.20407E+00 -0.12856E-01 8552 0.980E-02 0.198E+01
DAV: 39 -0.106992988070E+04 0.81135E-01 -0.17471E-02 9416 0.144E-01 0.195E+01
DAV: 40 -0.106993514131E+04 -0.52606E-02 -0.78758E-04 8680 0.241E-02 0.195E+01
DAV: 41 -0.106997710563E+04 -0.41964E-01 -0.42397E-03 9336 0.627E-02 0.196E+01
DAV: 42 -0.106994280555E+04 0.34300E-01 -0.13745E-01 9256 0.173E-01 0.195E+01
DAV: 43 -0.106989026952E+04 0.52536E-01 -0.17680E-02 9080 0.865E-02 0.196E+01
DAV: 44 -0.106978648713E+04 0.10378E+00 -0.15034E-01 9072 0.270E-01 0.194E+01
DAV: 45 -0.106967362720E+04 0.11286E+00 -0.27794E-01 9032 0.231E-01 0.183E+01
DAV: 46 -0.106971761076E+04 -0.43984E-01 -0.18574E-01 8616 0.175E-01 0.183E+01
DAV: 47 -0.106974833718E+04 -0.30726E-01 -0.29706E-01 8672 0.488E-01 0.182E+01
DAV: 48 -0.106989245125E+04 -0.14411E+00 -0.40563E-01 8440 0.663E-01 0.190E+01
DAV: 49 -0.106982873148E+04 0.63720E-01 -0.12929E-01 8464 0.352E-01 0.196E+01
DAV: 50 -0.106981790617E+04 0.10825E-01 -0.19476E-02 8080 0.123E-01 0.193E+01
DAV: 51 -0.109500176974E+04 -0.25184E+02 -0.42891E+01 9176 0.435E+00 0.275E+01
DAV: 52 -0.109443087184E+04 0.57090E+00 -0.42818E+00 8968 0.157E+00 0.248E+01
DAV: 53 -0.110400801963E+04 -0.95771E+01 -0.28501E+00 8760 0.132E+00 0.255E+01
DAV: 54 -0.110727084840E+04 -0.32628E+01 -0.14000E+00 8600 0.103E+00 0.274E+01
DAV: 55 -0.110831919156E+04 -0.10483E+01 -0.29149E-01 9528 0.684E-01 0.286E+01
DAV: 56 -0.109598589510E+04 0.12333E+02 -0.26581E+00 8760 0.108E+00 0.246E+01
DAV: 57 -0.109885295649E+04 -0.28671E+01 -0.43313E-01 8976 0.921E-01 0.258E+01
DAV: 58 -0.109994076431E+04 -0.10878E+01 -0.32029E-01 8816 0.780E-01 0.266E+01
DAV: 59 -0.109610400117E+04 0.38368E+01 -0.48306E-01 9040 0.707E-01 0.255E+01
DAV: 60 -0.108933287845E+04 0.67711E+01 -0.11092E+00 8944 0.721E-01
-----------------------------------------------------------------------------
| |
| 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= -.10893329E+04 E0= -.10893218E+04 d E =-.331506E-01