iterations/neb0_image08_iter74_VASP.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
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
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.
*******************************************************************************
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| |
| 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 0.152358149937E+04 0.15236E+04 -0.44505E+04 330 0.697E+02
DAV: 2 0.270073835832E+03 -0.12535E+04 -0.11799E+04 426 0.165E+02
DAV: 3 -0.335737994113E+03 -0.60581E+03 -0.60121E+03 354 0.117E+02
DAV: 4 -0.405879172195E+03 -0.70141E+02 -0.69859E+02 309 0.505E+01
DAV: 5 -0.407424846749E+03 -0.15457E+01 -0.15432E+01 336 0.775E+00 0.473E+01
DAV: 6 -0.351985729422E+03 0.55439E+02 -0.16793E+02 300 0.313E+01 0.230E+01
DAV: 7 -0.347874574018E+03 0.41112E+01 -0.16791E+01 327 0.966E+00 0.110E+01
DAV: 8 -0.346406962975E+03 0.14676E+01 -0.22647E+00 327 0.407E+00 0.507E+00
DAV: 9 -0.345737646271E+03 0.66932E+00 -0.17402E+00 336 0.270E+00 0.121E+00
DAV: 10 -0.345660321245E+03 0.77325E-01 -0.14956E-01 327 0.108E+00 0.909E-01
DAV: 11 -0.345619498308E+03 0.40823E-01 -0.79955E-02 318 0.691E-01 0.503E-01
DAV: 12 -0.345592737937E+03 0.26760E-01 -0.12960E-02 327 0.406E-01 0.301E-01
DAV: 13 -0.345579028488E+03 0.13709E-01 -0.20351E-02 318 0.493E-01 0.176E-01
DAV: 14 -0.345588745161E+03 -0.97167E-02 -0.12955E-02 309 0.365E-01 0.125E-01
DAV: 15 -0.345599952795E+03 -0.11208E-01 -0.41429E-03 309 0.210E-01 0.774E-02
DAV: 16 -0.345606651043E+03 -0.66982E-02 -0.18354E-03 336 0.125E-01 0.539E-02
DAV: 17 -0.345615474318E+03 -0.88233E-02 -0.80264E-04 336 0.804E-02 0.342E-02
DAV: 18 -0.345623127935E+03 -0.76536E-02 -0.33348E-04 300 0.423E-02 0.219E-02
DAV: 19 -0.345629205094E+03 -0.60772E-02 -0.40425E-04 336 0.395E-02 0.119E-02
DAV: 20 -0.345631716126E+03 -0.25110E-02 -0.11064E-04 291 0.202E-02 0.101E-02
DAV: 21 -0.345633245799E+03 -0.15297E-02 -0.80055E-05 318 0.189E-02 0.618E-03
DAV: 22 -0.345633969743E+03 -0.72394E-03 -0.26767E-05 255 0.108E-02 0.386E-03
DAV: 23 -0.345634249838E+03 -0.28009E-03 -0.10491E-05 219 0.813E-03 0.227E-03
DAV: 24 -0.345634430821E+03 -0.18098E-03 -0.59930E-06 201 0.550E-03 0.146E-03
DAV: 25 -0.345634502420E+03 -0.71599E-04 -0.34559E-06 219 0.395E-03 0.119E-03
DAV: 26 -0.345634528729E+03 -0.26309E-04 -0.13292E-06 228 0.262E-03 0.732E-04
DAV: 27 -0.345634553804E+03 -0.25075E-04 -0.13429E-06 192 0.222E-03 0.939E-04
DAV: 28 -0.345634560041E+03 -0.62375E-05 -0.37899E-07 219 0.145E-03
1 F= -.34563456E+03 E0= -.34563843E+03 d E =0.116000E-01