Using device 3 (rank 3, local rank 3, 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 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 0.145121269236E+05 0.14512E+05 -0.71813E+05 9080 0.998E+02
DAV: 2 0.721851473825E+03 -0.13790E+05 -0.13291E+05 7896 0.411E+02
DAV: 3 0.223587199681E+02 -0.69949E+03 -0.66604E+03 9984 0.804E+01
DAV: 4 -0.693239681824E+01 -0.29291E+02 -0.28199E+02 9168 0.127E+01
DAV: 5 -0.859139738811E+01 -0.16590E+01 -0.16250E+01 10192 0.257E+00 0.991E+02
DAV: 6 -0.231128768977E+04 -0.23027E+04 -0.14680E+04 10508 0.122E+02 0.433E+02
DAV: 7 -0.397868286852E+05 -0.37476E+05 -0.56373E+05 10960 0.346E+02 0.217E+03
DAV: 8 -0.366914978670E+05 0.30953E+04 -0.33609E+04 9676 0.216E+02 0.293E+03
DAV: 9 -0.226117762760E+05 0.14080E+05 -0.63722E+03 10060 0.120E+02 0.261E+03
DAV: 10 -0.135845683730E+05 0.90272E+04 -0.64812E+03 9856 0.869E+01 0.234E+03
DAV: 11 -0.449975158162E+04 0.90848E+04 -0.29792E+04 10016 0.106E+02 0.115E+03
DAV: 12 -0.902128574400E+03 0.35976E+04 -0.13661E+04 9452 0.119E+02 0.718E+02
DAV: 13 -0.288838479921E+03 0.61329E+03 -0.60594E+03 9248 0.742E+01 0.299E+02
DAV: 14 -0.116763304621E+04 -0.87879E+03 -0.70370E+03 11064 0.771E+01 0.466E+02
DAV: 15 -0.280008858915E+03 0.88762E+03 -0.24079E+03 10032 0.397E+01 0.233E+02
DAV: 16 -0.255417535756E+03 0.24591E+02 -0.59339E+02 10136 0.180E+01 0.255E+02
DAV: 17 -0.180237582410E+03 0.75180E+02 -0.94894E+01 9448 0.120E+01 0.242E+02
DAV: 18 -0.148334949369E+03 0.31903E+02 -0.36252E+01 9072 0.975E+00 0.258E+02
DAV: 19 -0.938989251638E+02 0.54436E+02 -0.35738E+01 8880 0.892E+00 0.242E+02
DAV: 20 0.749487636698E+01 0.10139E+03 -0.29365E+02 10584 0.143E+01 0.194E+02
DAV: 21 0.457271576809E+02 0.38232E+02 -0.15759E+02 10000 0.766E+00 0.174E+02
DAV: 22 0.450540574097E+02 -0.67310E+00 -0.88388E+00 9704 0.157E+00 0.174E+02
DAV: 23 0.448902515670E+02 -0.16381E+00 -0.57409E-01 9856 0.578E-01 0.174E+02
DAV: 24 0.444185709206E+02 -0.47168E+00 -0.76675E-02 9552 0.246E-01 0.174E+02
DAV: 25 0.427206545478E+02 -0.16979E+01 -0.32298E-01 9208 0.743E-01 0.177E+02
DAV: 26 0.379090780412E+02 -0.48116E+01 -0.30690E+00 8632 0.246E+00 0.184E+02
DAV: 27 0.357269325261E+02 -0.21821E+01 -0.57049E-01 9408 0.955E-01 0.187E+02
DAV: 28 0.421497989209E+02 0.64229E+01 -0.24737E+00 8704 0.219E+00 0.179E+02
DAV: 29 0.706979528571E+02 0.28548E+02 -0.25544E+01 8528 0.663E+00 0.155E+02
DAV: 30 0.877451587530E+02 0.17047E+02 -0.29423E+01 8584 0.709E+00 0.141E+02
DAV: 31 0.100829368531E+03 0.13084E+02 -0.11082E+01 9520 0.379E+00 0.132E+02
DAV: 32 0.105057605018E+03 0.42282E+01 -0.24635E+00 8920 0.169E+00 0.129E+02
DAV: 33 0.107958343428E+03 0.29007E+01 -0.76199E+00 8656 0.186E+00 0.131E+02
DAV: 34 0.113208922510E+03 0.52506E+01 -0.12242E+01 8352 0.525E+00 0.138E+02
DAV: 35 0.129409154974E+03 0.16200E+02 -0.10724E+01 8832 0.437E+00 0.131E+02
DAV: 36 0.127449895851E+03 -0.19593E+01 -0.12544E+01 8952 0.494E+00 0.128E+02
DAV: 37 0.137914695735E+03 0.10465E+02 -0.20154E+01 8480 0.601E+00 0.132E+02
DAV: 38 0.137924443805E+03 0.97481E-02 -0.10077E+01 9576 0.320E+00 0.139E+02
DAV: 39 0.131261618279E+03 -0.66628E+01 -0.73013E+00 9376 0.370E+00 0.151E+02
DAV: 40 0.135605252398E+03 0.43436E+01 -0.30591E+00 8576 0.144E+00 0.148E+02
DAV: 41 0.135343530148E+03 -0.26172E+00 -0.36182E+00 8856 0.106E+00 0.155E+02
DAV: 42 0.135471702883E+03 0.12817E+00 -0.10081E+00 8832 0.867E-01 0.156E+02
DAV: 43 0.133584965833E+03 -0.18867E+01 -0.55052E-01 9264 0.940E-01 0.162E+02
DAV: 44 0.133909845828E+03 0.32488E+00 -0.38857E+00 8816 0.141E+00 0.170E+02
DAV: 45 0.132799304777E+03 -0.11105E+01 -0.15602E+00 9000 0.139E+00 0.180E+02
DAV: 46 0.131131361980E+03 -0.16679E+01 -0.72884E-01 9400 0.121E+00 0.192E+02
DAV: 47 0.129466178337E+03 -0.16652E+01 -0.33466E-01 9272 0.753E-01 0.199E+02
DAV: 48 0.128779111018E+03 -0.68707E+00 -0.13348E-01 9008 0.382E-01 0.202E+02
DAV: 49 0.125577037636E+03 -0.32021E+01 -0.88245E-01 9160 0.936E-01 0.216E+02
DAV: 50 0.123350753516E+03 -0.22263E+01 -0.22869E-01 9072 0.581E-01 0.224E+02
DAV: 51 0.567520687448E+02 -0.66599E+02 -0.23752E+02 8856 0.207E+01 0.202E+02
DAV: 52 0.537855050749E+02 -0.29666E+01 -0.26039E+01 9336 0.416E+00 0.204E+02
DAV: 53 0.558461605822E+02 0.20607E+01 -0.11041E+00 9712 0.839E-01 0.202E+02
DAV: 54 0.618025413950E+02 0.59564E+01 -0.85982E-01 8592 0.118E+00 0.196E+02
DAV: 55 0.662085924590E+02 0.44061E+01 -0.45903E-01 9104 0.804E-01 0.194E+02
DAV: 56 0.132317304914E+03 0.66109E+02 -0.26408E+02 8304 0.188E+01 0.997E+01
DAV: 57 0.141363071153E+03 0.90458E+01 -0.38427E+01 9136 0.895E+00 0.874E+01
DAV: 58 0.143426488297E+03 0.20634E+01 -0.78886E+00 9352 0.388E+00 0.820E+01
DAV: 59 0.145152201346E+03 0.17257E+01 -0.15495E+00 9032 0.168E+00 0.797E+01
DAV: 60 0.145990022200E+03 0.83782E+00 -0.36920E+00 9000 0.196E+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= 0.14599002E+03 E0= 0.14595707E+03 d E =0.988635E-01