iterations/neb0_image08_iter68_VASP.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB
Using device 0 (rank 0, local rank 0, 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 0.156033715467E+04 0.15603E+04 -0.44516E+04 330 0.697E+02
DAV: 2 0.303880324020E+03 -0.12565E+04 -0.11808E+04 417 0.166E+02
DAV: 3 -0.307735621630E+03 -0.61162E+03 -0.60774E+03 354 0.118E+02
DAV: 4 -0.378479979854E+03 -0.70744E+02 -0.70449E+02 318 0.509E+01
DAV: 5 -0.379996656063E+03 -0.15167E+01 -0.15140E+01 318 0.775E+00 0.511E+01
DAV: 6 -0.321825644377E+03 0.58171E+02 -0.17462E+02 309 0.316E+01 0.235E+01
DAV: 7 -0.317619026387E+03 0.42066E+01 -0.19384E+01 327 0.101E+01 0.109E+01
DAV: 8 -0.316199360802E+03 0.14197E+01 -0.21454E+00 327 0.411E+00 0.507E+00
DAV: 9 -0.315528647195E+03 0.67071E+00 -0.10952E+00 327 0.253E+00 0.142E+00
DAV: 10 -0.315459321865E+03 0.69325E-01 -0.62071E-01 372 0.127E+00 0.883E-01
DAV: 11 -0.315422740815E+03 0.36581E-01 -0.59103E-02 318 0.624E-01 0.595E-01
DAV: 12 -0.315391116669E+03 0.31624E-01 -0.19157E-02 318 0.402E-01 0.287E-01
DAV: 13 -0.315377765683E+03 0.13351E-01 -0.17028E-02 318 0.433E-01 0.186E-01
DAV: 14 -0.315384508084E+03 -0.67424E-02 -0.11732E-02 309 0.378E-01 0.126E-01
DAV: 15 -0.315395947602E+03 -0.11440E-01 -0.55649E-03 300 0.247E-01 0.653E-02
DAV: 16 -0.315403201378E+03 -0.72538E-02 -0.28453E-03 345 0.162E-01 0.604E-02
DAV: 17 -0.315410373493E+03 -0.71721E-02 -0.92720E-04 318 0.852E-02 0.529E-02
DAV: 18 -0.315420656972E+03 -0.10283E-01 -0.78183E-04 318 0.614E-02 0.290E-02
DAV: 19 -0.315424985091E+03 -0.43281E-02 -0.21973E-04 327 0.371E-02 0.248E-02
DAV: 20 -0.315427583177E+03 -0.25981E-02 -0.19081E-04 318 0.327E-02 0.124E-02
DAV: 21 -0.315429240467E+03 -0.16573E-02 -0.52389E-05 300 0.170E-02 0.824E-03
DAV: 22 -0.315430824441E+03 -0.15840E-02 -0.84450E-05 273 0.155E-02 0.692E-03
DAV: 23 -0.315431328040E+03 -0.50360E-03 -0.21130E-05 246 0.112E-02 0.322E-03
DAV: 24 -0.315431620678E+03 -0.29264E-03 -0.12169E-05 210 0.843E-03 0.416E-03
DAV: 25 -0.315431732190E+03 -0.11151E-03 -0.40121E-06 219 0.519E-03 0.255E-03
DAV: 26 -0.315431811252E+03 -0.79062E-04 -0.50714E-06 201 0.602E-03 0.201E-03
DAV: 27 -0.315431847126E+03 -0.35874E-04 -0.17799E-06 228 0.334E-03 0.106E-03
DAV: 28 -0.315431871507E+03 -0.24381E-04 -0.13143E-06 210 0.222E-03 0.758E-04
DAV: 29 -0.315431880768E+03 -0.92613E-05 -0.45723E-07 228 0.172E-03
1 F= -.31543188E+03 E0= -.31543577E+03 d E =0.116532E-01