./iterations/neb1_max2_image01_iter67_VASP.out output for 41: 3.3A-->1.3A (Job 121) O-H...N hydrogen bond by TSA-OH, TSA-NH2 (TSS)
Status:
finished
Using device 0 (rank 0, local rank 0, local size 1) : Tesla V100-PCIE-16GB
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on 1 cores, 1 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 N SiO H
POSCAR found : 4 types and 29 ions
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 CUFFT plans with grid size 60 x 60 x 80...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.370503128060E+03 0.37050E+03 -0.15117E+04 408 0.705E+02
DAV: 2 0.392527142476E+02 -0.33125E+03 -0.31914E+03 560 0.152E+02
DAV: 3 -0.648844209226E+02 -0.10414E+03 -0.95500E+02 530 0.815E+01
DAV: 4 -0.755500893968E+02 -0.10666E+02 -0.94140E+01 480 0.270E+01
DAV: 5 -0.761454864088E+02 -0.59540E+00 -0.57366E+00 506 0.620E+00 0.259E+01
DAV: 6 -0.947665169967E+02 -0.18621E+02 -0.76194E+01 468 0.308E+01 0.395E+01
DAV: 7 -0.627291753000E+02 0.32037E+02 -0.18827E+01 479 0.141E+01 0.178E+01
DAV: 8 -0.643509028964E+02 -0.16217E+01 -0.21333E+01 464 0.108E+01 0.330E+01
DAV: 9 -0.591062277184E+02 0.52447E+01 -0.80687E+00 481 0.911E+00 0.126E+01
DAV: 10 -0.577241267536E+02 0.13821E+01 -0.39067E+00 432 0.426E+00 0.142E+01
DAV: 11 -0.571602958786E+02 0.56383E+00 -0.56088E+00 433 0.226E+00 0.788E+00
DAV: 12 -0.568854215920E+02 0.27487E+00 -0.12992E+00 520 0.264E+00 0.966E+00
DAV: 13 -0.567223381016E+02 0.16308E+00 -0.37178E+00 528 0.236E+00 0.101E+01
DAV: 14 -0.575890971573E+02 -0.86676E+00 -0.42130E+00 464 0.122E+00 0.288E+01
DAV: 15 -0.565325761082E+02 0.10565E+01 -0.32967E+00 425 0.936E-01 0.700E+00
DAV: 16 -0.568515449827E+02 -0.31897E+00 -0.17609E+00 496 0.817E-01 0.175E+01
DAV: 17 -0.565846469544E+02 0.26690E+00 -0.15468E+00 448 0.787E-01 0.757E+00
DAV: 18 -0.565350896720E+02 0.49557E-01 -0.18000E-01 432 0.518E-01 0.333E+00
DAV: 19 -0.565414557173E+02 -0.63660E-02 -0.10608E-01 448 0.342E-01 0.289E+00
DAV: 20 -0.565628059710E+02 -0.21350E-01 -0.52872E-03 512 0.204E-01 0.539E+00
DAV: 21 -0.565502094839E+02 0.12596E-01 -0.49057E-03 432 0.146E-01 0.311E+00
DAV: 22 -0.565752764468E+02 -0.25067E-01 -0.27502E-01 440 0.248E-01 0.522E+00
DAV: 23 -0.565533456638E+02 0.21931E-01 -0.71421E-03 432 0.211E-01 0.402E+00
DAV: 24 -0.565460780827E+02 0.72676E-02 -0.38376E-03 520 0.105E-01 0.195E+00
DAV: 25 -0.565557261257E+02 -0.96480E-02 -0.41667E-03 464 0.151E-01 0.855E-01
DAV: 26 -0.565599794064E+02 -0.42533E-02 -0.23255E-03 489 0.825E-02 0.891E-01
DAV: 27 -0.565626768771E+02 -0.26975E-02 -0.10170E-03 457 0.613E-02 0.759E-01
DAV: 28 -0.565633393541E+02 -0.66248E-03 -0.27710E-03 496 0.486E-02 0.141E-01
DAV: 29 -0.565644145310E+02 -0.10752E-02 -0.47115E-04 424 0.388E-02 0.238E-01
DAV: 30 -0.565650449455E+02 -0.63041E-03 -0.94039E-04 440 0.259E-02 0.372E-01
DAV: 31 -0.565654106310E+02 -0.36569E-03 -0.14524E-04 376 0.249E-02 0.546E-01
DAV: 32 -0.565652697499E+02 0.14088E-03 -0.58180E-04 384 0.170E-02 0.723E-02
DAV: 33 -0.565655602615E+02 -0.29051E-03 -0.47109E-05 344 0.182E-02 0.650E-02
DAV: 34 -0.565656482563E+02 -0.87995E-04 -0.23250E-05 336 0.917E-03 0.233E-02
DAV: 35 -0.565656760249E+02 -0.27769E-04 -0.31457E-06 280 0.437E-03 0.332E-02
DAV: 36 -0.565656977078E+02 -0.21683E-04 -0.31653E-06 304 0.333E-03 0.186E-02
DAV: 37 -0.565657120681E+02 -0.14360E-04 -0.40513E-06 272 0.291E-03 0.231E-02
DAV: 38 -0.565657169456E+02 -0.48775E-05 -0.12923E-06 272 0.225E-03
1 F= -.56565717E+02 E0= -.56486970E+02 d E =-.236240E+00