iterations/neb0_image09_iter69_VASP.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB
Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on 1 cores, 3 groups
*******************************************************************************
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.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR C SiO N H
POSCAR found : 5 types and 72 ions
NWRITE = 1
NWRITE = 1
NWRITE = 1
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 CUFFT plans with grid size 80 x 98 x 150...
creating 32 CUFFT plans with grid size 80 x 98 x 150...
creating 32 CUFFT plans with grid size 80 x 98 x 150...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.150512511657E+04 0.15051E+04 -0.44529E+04 330 0.697E+02
DAV: 2 0.264221986122E+03 -0.12409E+04 -0.11671E+04 426 0.165E+02
DAV: 3 -0.333984059265E+03 -0.59821E+03 -0.59236E+03 336 0.116E+02
DAV: 4 -0.412200197564E+03 -0.78216E+02 -0.77746E+02 309 0.533E+01
DAV: 5 -0.414110200271E+03 -0.19100E+01 -0.19040E+01 336 0.854E+00 0.468E+01
DAV: 6 -0.359332347092E+03 0.54778E+02 -0.16474E+02 309 0.318E+01 0.232E+01
DAV: 7 -0.355358900897E+03 0.39734E+01 -0.17537E+01 327 0.103E+01 0.111E+01
DAV: 8 -0.353804783513E+03 0.15541E+01 -0.23694E+00 327 0.430E+00 0.493E+00
DAV: 9 -0.353100936959E+03 0.70385E+00 -0.91980E-01 336 0.251E+00 0.108E+00
DAV: 10 -0.353032492437E+03 0.68445E-01 -0.13242E-01 336 0.103E+00 0.776E-01
DAV: 11 -0.352988208612E+03 0.44284E-01 -0.36397E-02 327 0.556E-01 0.394E-01
DAV: 12 -0.352964668748E+03 0.23540E-01 -0.15492E-02 336 0.419E-01 0.242E-01
DAV: 13 -0.352959076995E+03 0.55918E-02 -0.24974E-02 327 0.516E-01 0.175E-01
DAV: 14 -0.352970104082E+03 -0.11027E-01 -0.12639E-02 318 0.300E-01 0.129E-01
DAV: 15 -0.352977300799E+03 -0.71967E-02 -0.45767E-03 309 0.174E-01 0.826E-02
DAV: 16 -0.352986673264E+03 -0.93725E-02 -0.30700E-03 309 0.143E-01 0.543E-02
DAV: 17 -0.352996962350E+03 -0.10289E-01 -0.15333E-03 327 0.995E-02 0.498E-02
DAV: 18 -0.353004846316E+03 -0.78840E-02 -0.42273E-04 318 0.414E-02 0.352E-02
DAV: 19 -0.353011703537E+03 -0.68572E-02 -0.59712E-04 327 0.560E-02 0.186E-02
DAV: 20 -0.353015187927E+03 -0.34844E-02 -0.25116E-04 318 0.316E-02 0.218E-02
DAV: 21 -0.353016014719E+03 -0.82679E-03 -0.50078E-05 327 0.214E-02 0.972E-03
DAV: 22 -0.353017015726E+03 -0.10010E-02 -0.47703E-05 273 0.154E-02 0.488E-03
DAV: 23 -0.353017479844E+03 -0.46412E-03 -0.14390E-05 228 0.762E-03 0.349E-03
DAV: 24 -0.353017803239E+03 -0.32340E-03 -0.13385E-05 219 0.675E-03 0.192E-03
DAV: 25 -0.353017906995E+03 -0.10376E-03 -0.38252E-06 228 0.410E-03 0.159E-03
DAV: 26 -0.353017990978E+03 -0.83983E-04 -0.30016E-06 219 0.352E-03 0.140E-03
DAV: 27 -0.353018027422E+03 -0.36444E-04 -0.18014E-06 219 0.276E-03 0.798E-04
DAV: 28 -0.353018040173E+03 -0.12751E-04 -0.81729E-07 228 0.206E-03 0.659E-04
DAV: 29 -0.353018051850E+03 -0.11677E-04 -0.47755E-07 219 0.127E-03 0.479E-04
DAV: 30 -0.353018056451E+03 -0.46011E-05 -0.20277E-07 219 0.803E-04
1 F= -.35301806E+03 E0= -.35302598E+03 d E =0.237678E-01