iterations/neb0_image08_iter73_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.
*******************************************************************************
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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 0.151831475502E+04 0.15183E+04 -0.44477E+04 330 0.697E+02
DAV: 2 0.268191585484E+03 -0.12501E+04 -0.11748E+04 417 0.165E+02
DAV: 3 -0.339678673175E+03 -0.60787E+03 -0.60422E+03 354 0.117E+02
DAV: 4 -0.410015144216E+03 -0.70336E+02 -0.70050E+02 309 0.507E+01
DAV: 5 -0.411537097588E+03 -0.15220E+01 -0.15191E+01 318 0.775E+00 0.468E+01
DAV: 6 -0.356610294512E+03 0.54927E+02 -0.16843E+02 309 0.311E+01 0.227E+01
DAV: 7 -0.352500015552E+03 0.41103E+01 -0.17334E+01 336 0.952E+00 0.108E+01
DAV: 8 -0.351036891864E+03 0.14631E+01 -0.19990E+00 327 0.397E+00 0.491E+00
DAV: 9 -0.350358099729E+03 0.67879E+00 -0.88664E-01 318 0.234E+00 0.114E+00
DAV: 10 -0.350306281059E+03 0.51819E-01 -0.30853E-01 336 0.109E+00 0.793E-01
DAV: 11 -0.350273410278E+03 0.32871E-01 -0.34612E-02 327 0.498E-01 0.509E-01
DAV: 12 -0.350244427323E+03 0.28983E-01 -0.23018E-02 318 0.422E-01 0.268E-01
DAV: 13 -0.350235060262E+03 0.93671E-02 -0.17266E-02 327 0.433E-01 0.216E-01
DAV: 14 -0.350241214178E+03 -0.61539E-02 -0.15770E-02 363 0.377E-01 0.311E-01
DAV: 15 -0.350242241150E+03 -0.10270E-02 -0.80061E-03 300 0.195E-01 0.128E-01
DAV: 16 -0.350258512266E+03 -0.16271E-01 -0.33831E-02 291 0.253E-01 0.453E-01
DAV: 17 -0.350258341841E+03 0.17042E-03 -0.13527E-02 327 0.143E-01 0.149E-01
DAV: 18 -0.350265466311E+03 -0.71245E-02 -0.10344E-03 291 0.936E-02 0.906E-02
DAV: 19 -0.350273146584E+03 -0.76803E-02 -0.48989E-04 318 0.537E-02 0.405E-02
DAV: 20 -0.350279184510E+03 -0.60379E-02 -0.40221E-04 318 0.490E-02 0.217E-02
DAV: 21 -0.350282090244E+03 -0.29057E-02 -0.14572E-04 318 0.283E-02 0.215E-02
DAV: 22 -0.350284718677E+03 -0.26284E-02 -0.15367E-04 309 0.258E-02 0.110E-02
DAV: 23 -0.350286214862E+03 -0.14962E-02 -0.71937E-05 291 0.153E-02 0.119E-02
DAV: 24 -0.350286945748E+03 -0.73089E-03 -0.37799E-05 264 0.149E-02 0.631E-03
DAV: 25 -0.350287169666E+03 -0.22392E-03 -0.97980E-06 228 0.851E-03 0.568E-03
DAV: 26 -0.350287364156E+03 -0.19449E-03 -0.49817E-06 192 0.485E-03 0.316E-03
DAV: 27 -0.350287480522E+03 -0.11637E-03 -0.58801E-06 219 0.650E-03 0.189E-03
DAV: 28 -0.350287535943E+03 -0.55420E-04 -0.18938E-06 210 0.374E-03 0.108E-03
DAV: 29 -0.350287560236E+03 -0.24294E-04 -0.15148E-06 219 0.285E-03 0.102E-03
DAV: 30 -0.350287570323E+03 -0.10087E-04 -0.46686E-07 228 0.212E-03 0.547E-04
DAV: 31 -0.350287580754E+03 -0.10431E-04 -0.71105E-07 210 0.188E-03 0.136E-03
DAV: 32 -0.350287584886E+03 -0.41325E-05 -0.20118E-07 219 0.155E-03
1 F= -.35028758E+03 E0= -.35029595E+03 d E =0.251038E-01