iterations/neb0_image03_iter41_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 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
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 0.142686069079E+04 0.14269E+04 -0.43695E+04 330 0.697E+02
DAV: 2 0.259120947152E+03 -0.11677E+04 -0.10997E+04 435 0.160E+02
DAV: 3 -0.288796455505E+03 -0.54792E+03 -0.53964E+03 354 0.111E+02
DAV: 4 -0.364417716850E+03 -0.75621E+02 -0.74596E+02 309 0.500E+01
DAV: 5 -0.366706292666E+03 -0.22886E+01 -0.22782E+01 336 0.852E+00 0.440E+01
DAV: 6 -0.316743953614E+03 0.49962E+02 -0.18828E+02 309 0.313E+01 0.218E+01
DAV: 7 -0.313254915019E+03 0.34890E+01 -0.18360E+01 354 0.119E+01 0.114E+01
DAV: 8 -0.311893419513E+03 0.13615E+01 -0.53538E+00 363 0.596E+00 0.654E+00
DAV: 9 -0.311056990227E+03 0.83643E+00 -0.31213E+00 327 0.323E+00 0.275E+00
DAV: 10 -0.310903493351E+03 0.15350E+00 -0.98674E-01 318 0.172E+00 0.135E+00
DAV: 11 -0.310844321792E+03 0.59172E-01 -0.30984E-01 327 0.904E-01 0.954E-01
DAV: 12 -0.310822512424E+03 0.21809E-01 -0.67761E-02 327 0.482E-01 0.548E-01
DAV: 13 -0.310807085425E+03 0.15427E-01 -0.26315E-02 318 0.453E-01 0.276E-01
DAV: 14 -0.310808030832E+03 -0.94541E-03 -0.93098E-03 327 0.316E-01 0.200E-01
DAV: 15 -0.310818499229E+03 -0.10468E-01 -0.60579E-03 327 0.222E-01 0.147E-01
DAV: 16 -0.310836182283E+03 -0.17683E-01 -0.47147E-03 309 0.195E-01 0.892E-02
DAV: 17 -0.310848963902E+03 -0.12782E-01 -0.45016E-03 318 0.171E-01 0.579E-02
DAV: 18 -0.310856619634E+03 -0.76557E-02 -0.15443E-03 327 0.102E-01 0.427E-02
DAV: 19 -0.310864004853E+03 -0.73852E-02 -0.37574E-04 345 0.390E-02 0.249E-02
DAV: 20 -0.310870796122E+03 -0.67913E-02 -0.51542E-04 327 0.371E-02 0.158E-02
DAV: 21 -0.310873599189E+03 -0.28031E-02 -0.13712E-04 327 0.214E-02 0.970E-03
DAV: 22 -0.310875441482E+03 -0.18423E-02 -0.93042E-05 309 0.158E-02 0.658E-03
DAV: 23 -0.310876326880E+03 -0.88540E-03 -0.36903E-05 282 0.108E-02 0.479E-03
DAV: 24 -0.310876844169E+03 -0.51729E-03 -0.20605E-05 246 0.777E-03 0.274E-03
DAV: 25 -0.310877074850E+03 -0.23068E-03 -0.65937E-06 228 0.488E-03 0.155E-03
DAV: 26 -0.310877206057E+03 -0.13121E-03 -0.53651E-06 228 0.383E-03 0.165E-03
DAV: 27 -0.310877262829E+03 -0.56772E-04 -0.17959E-06 228 0.306E-03 0.715E-04
DAV: 28 -0.310877288747E+03 -0.25918E-04 -0.11420E-06 228 0.200E-03 0.867E-04
DAV: 29 -0.310877304232E+03 -0.15485E-04 -0.53843E-07 228 0.164E-03 0.368E-04
DAV: 30 -0.310877314932E+03 -0.10700E-04 -0.46438E-07 228 0.118E-03 0.453E-04
DAV: 31 -0.310877318074E+03 -0.31421E-05 -0.15019E-07 210 0.886E-04
1 F= -.31087732E+03 E0= -.31088118E+03 d E =0.115989E-01