iterations/neb0_image06_iter71_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 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
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 0.149463762008E+04 0.14946E+04 -0.43745E+04 330 0.696E+02
DAV: 2 0.319180709588E+03 -0.11755E+04 -0.11076E+04 426 0.160E+02
DAV: 3 -0.215158826969E+03 -0.53434E+03 -0.52116E+03 345 0.111E+02
DAV: 4 -0.292064496302E+03 -0.76906E+02 -0.75694E+02 327 0.504E+01
DAV: 5 -0.294542107481E+03 -0.24776E+01 -0.24417E+01 336 0.882E+00 0.591E+02
DAV: 6 -0.259891559283E+03 0.34651E+02 -0.21840E+02 309 0.297E+01 0.285E+02
DAV: 7 -0.328493506829E+03 -0.68602E+02 -0.11174E+03 354 0.294E+01 0.161E+02
DAV: 8 -0.266952833075E+03 0.61541E+02 -0.13473E+02 333 0.203E+01 0.574E+01
DAV: 9 -0.257715244467E+03 0.92376E+01 -0.18449E+01 309 0.759E+00 0.262E+01
DAV: 10 -0.255864552946E+03 0.18507E+01 -0.16331E+01 318 0.327E+00 0.247E+01
DAV: 11 -0.253086646090E+03 0.27779E+01 -0.14574E+00 318 0.253E+00 0.290E+01
DAV: 12 -0.248996818705E+03 0.40898E+01 -0.21754E+01 354 0.677E+00 0.183E+01
DAV: 13 -0.251530942812E+03 -0.25341E+01 -0.20704E+01 345 0.933E+00 0.253E+01
DAV: 14 -0.246781396915E+03 0.47495E+01 -0.17168E+01 291 0.285E+00 0.884E+00
DAV: 15 -0.245956728610E+03 0.82467E+00 -0.21458E+00 291 0.175E+00 0.524E+00
DAV: 16 -0.245784522343E+03 0.17221E+00 -0.30763E+00 345 0.120E+00 0.481E+00
DAV: 17 -0.245738998108E+03 0.45524E-01 -0.24913E+00 372 0.123E+00 0.113E+01
DAV: 18 -0.245774483870E+03 -0.35486E-01 -0.37363E+00 336 0.698E-01 0.616E+00
DAV: 19 -0.245634959752E+03 0.13952E+00 -0.33698E-01 336 0.428E-01 0.287E+00
DAV: 20 -0.245676812384E+03 -0.41853E-01 -0.58233E-01 318 0.365E-01 0.343E+00
DAV: 21 -0.245665785791E+03 0.11027E-01 -0.57250E-01 318 0.371E-01 0.150E+00
DAV: 22 -0.245656408503E+03 0.93773E-02 -0.25542E-02 327 0.210E-01 0.905E-01
DAV: 23 -0.245676971401E+03 -0.20563E-01 -0.18908E-02 327 0.169E-01 0.153E+00
DAV: 24 -0.245671206383E+03 0.57650E-02 -0.16314E-02 336 0.158E-01 0.164E+00
DAV: 25 -0.245679185263E+03 -0.79789E-02 -0.90335E-03 327 0.122E-01 0.106E+00
DAV: 26 -0.245687998001E+03 -0.88127E-02 -0.37366E-03 318 0.953E-02 0.727E-01
DAV: 27 -0.245693924099E+03 -0.59261E-02 -0.88045E-03 318 0.760E-02 0.119E+00
DAV: 28 -0.245698555577E+03 -0.46315E-02 -0.16119E-03 327 0.595E-02 0.770E-01
DAV: 29 -0.245702179313E+03 -0.36237E-02 -0.48110E-03 309 0.507E-02 0.502E-01
DAV: 30 -0.245704411074E+03 -0.22318E-02 -0.15539E-03 318 0.427E-02 0.267E-01
DAV: 31 -0.245705247682E+03 -0.83661E-03 -0.84450E-04 300 0.267E-02 0.888E-02
DAV: 32 -0.245706522493E+03 -0.12748E-02 -0.71238E-05 264 0.181E-02 0.269E-02
DAV: 33 -0.245707819463E+03 -0.12970E-02 -0.21745E-04 300 0.162E-02 0.152E-01
DAV: 34 -0.245708024632E+03 -0.20517E-03 -0.69929E-05 255 0.962E-03 0.140E-01
DAV: 35 -0.245708395637E+03 -0.37101E-03 -0.62350E-05 219 0.876E-03 0.448E-02
DAV: 36 -0.245708660987E+03 -0.26535E-03 -0.14696E-05 237 0.706E-03 0.175E-02
DAV: 37 -0.245708803754E+03 -0.14277E-03 -0.15699E-05 219 0.460E-03 0.303E-02
DAV: 38 -0.245708891667E+03 -0.87914E-04 -0.62497E-06 219 0.333E-03 0.209E-02
DAV: 39 -0.245708925254E+03 -0.33587E-04 -0.37023E-06 219 0.233E-03 0.754E-03
DAV: 40 -0.245708943748E+03 -0.18494E-04 -0.14685E-06 201 0.165E-03 0.101E-02
DAV: 41 -0.245708957686E+03 -0.13938E-04 -0.72426E-07 219 0.121E-03 0.558E-03
DAV: 42 -0.245708966096E+03 -0.84096E-05 -0.59282E-07 201 0.104E-03
1 F= -.24570897E+03 E0= -.24569286E+03 d E =-.483062E-01