iterations/neb0_image09_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.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| 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 0.141248222177E+04 0.14125E+04 -0.41680E+04 312 0.696E+02
DAV: 2 0.300881374812E+03 -0.11116E+04 -0.10626E+04 417 0.157E+02
DAV: 3 -0.193705160719E+03 -0.49459E+03 -0.47160E+03 372 0.107E+02
DAV: 4 -0.265914924490E+03 -0.72210E+02 -0.65704E+02 318 0.425E+01
DAV: 5 -0.269783817982E+03 -0.38689E+01 -0.37431E+01 345 0.942E+00 0.539E+01
DAV: 6 -0.325072551089E+03 -0.55289E+02 -0.37927E+02 318 0.414E+01 0.709E+01
DAV: 7 -0.236050517903E+03 0.89022E+02 -0.13646E+02 312 0.201E+01 0.350E+01
DAV: 8 -0.225987879421E+03 0.10063E+02 -0.51082E+01 345 0.139E+01 0.369E+01
DAV: 9 -0.226758148317E+03 -0.77027E+00 -0.11469E+02 318 0.105E+01 0.411E+01
DAV: 10 -0.218363283484E+03 0.83949E+01 -0.35622E+01 345 0.702E+00 0.281E+01
DAV: 11 -0.214814436676E+03 0.35488E+01 -0.38222E+01 318 0.497E+00 0.200E+01
DAV: 12 -0.213654330302E+03 0.11601E+01 -0.15007E+01 300 0.360E+00 0.175E+01
DAV: 13 -0.212314333843E+03 0.13400E+01 -0.28592E+00 309 0.221E+00 0.251E+01
DAV: 14 -0.213617574162E+03 -0.13032E+01 -0.20288E+01 318 0.184E+00 0.200E+01
DAV: 15 -0.213504778155E+03 0.11280E+00 -0.11017E+01 363 0.273E+00 0.163E+01
DAV: 16 -0.212184462571E+03 0.13203E+01 -0.84010E+00 291 0.184E+00 0.147E+01
DAV: 17 -0.212234923737E+03 -0.50461E-01 -0.48152E+00 282 0.161E+00 0.220E+01
DAV: 18 -0.211284388458E+03 0.95054E+00 -0.31685E+00 327 0.182E+00 0.145E+01
DAV: 19 -0.210900957937E+03 0.38343E+00 -0.50443E+00 318 0.115E+00 0.114E+01
DAV: 20 -0.210558169890E+03 0.34279E+00 -0.22200E+00 327 0.907E-01 0.514E+00
DAV: 21 -0.210625255219E+03 -0.67085E-01 -0.50067E-01 291 0.565E-01 0.668E+00
DAV: 22 -0.210579153739E+03 0.46101E-01 -0.32851E-01 282 0.288E-01 0.620E+00
DAV: 23 -0.210605380388E+03 -0.26227E-01 -0.98144E-01 327 0.287E-01 0.645E+00
DAV: 24 -0.210582273955E+03 0.23106E-01 -0.27598E-01 309 0.373E-01 0.475E+00
DAV: 25 -0.210631924954E+03 -0.49651E-01 -0.97809E-01 300 0.487E-01 0.657E+00
DAV: 26 -0.210569127314E+03 0.62798E-01 -0.45320E-01 282 0.317E-01 0.292E+00
DAV: 27 -0.210567820955E+03 0.13064E-02 -0.61049E-02 336 0.296E-01 0.176E+00
DAV: 28 -0.210594400634E+03 -0.26580E-01 -0.75129E-02 300 0.227E-01 0.404E+00
DAV: 29 -0.210571115198E+03 0.23285E-01 -0.94325E-02 273 0.176E-01 0.678E-01
DAV: 30 -0.210589562109E+03 -0.18447E-01 -0.15681E-02 264 0.163E-01 0.133E+00
DAV: 31 -0.210592778979E+03 -0.32169E-02 -0.20434E-02 309 0.129E-01 0.756E-01
DAV: 32 -0.210599889621E+03 -0.71106E-02 -0.55459E-03 264 0.105E-01 0.863E-01
DAV: 33 -0.210606982501E+03 -0.70929E-02 -0.73031E-03 291 0.816E-02 0.581E-01
DAV: 34 -0.210615509640E+03 -0.85271E-02 -0.40979E-03 291 0.761E-02 0.406E-01
DAV: 35 -0.210625631876E+03 -0.10122E-01 -0.29107E-03 282 0.786E-02 0.236E-01
DAV: 36 -0.210630089010E+03 -0.44571E-02 -0.73085E-04 309 0.469E-02 0.173E-01
DAV: 37 -0.210633358112E+03 -0.32691E-02 -0.55318E-04 300 0.280E-02 0.302E-01
DAV: 38 -0.210637408460E+03 -0.40503E-02 -0.17372E-03 291 0.292E-02 0.455E-01
DAV: 39 -0.210638608819E+03 -0.12004E-02 -0.63017E-04 282 0.288E-02 0.300E-01
DAV: 40 -0.210640193035E+03 -0.15842E-02 -0.55927E-04 255 0.185E-02 0.115E-01
DAV: 41 -0.210641263557E+03 -0.10705E-02 -0.98500E-05 255 0.165E-02 0.579E-02
DAV: 42 -0.210642030693E+03 -0.76714E-03 -0.58624E-05 228 0.831E-03 0.753E-02
DAV: 43 -0.210642620120E+03 -0.58943E-03 -0.46468E-05 237 0.785E-03 0.708E-02
DAV: 44 -0.210642906450E+03 -0.28633E-03 -0.21947E-05 210 0.635E-03 0.304E-02
DAV: 45 -0.210643160636E+03 -0.25419E-03 -0.10566E-05 201 0.490E-03 0.282E-02
DAV: 46 -0.210643288391E+03 -0.12776E-03 -0.72772E-06 201 0.290E-03 0.115E-02
DAV: 47 -0.210643378507E+03 -0.90116E-04 -0.34128E-06 183 0.269E-03 0.122E-02
DAV: 48 -0.210643438072E+03 -0.59565E-04 -0.51916E-06 183 0.232E-03 0.179E-02
DAV: 49 -0.210643457314E+03 -0.19242E-04 -0.14103E-06 156 0.185E-03 0.743E-03
DAV: 50 -0.210643473103E+03 -0.15789E-04 -0.10417E-06 156 0.115E-03 0.376E-03
DAV: 51 -0.210643483627E+03 -0.10524E-04 -0.53701E-07 156 0.100E-03 0.248E-03
DAV: 52 -0.210643489674E+03 -0.60478E-05 -0.36279E-07 156 0.741E-04
1 F= -.21064349E+03 E0= -.21051216E+03 d E =-.393976E+00