iterations/neb0_image09_iter41_VASP.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
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
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.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| 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 0.129392418153E+04 0.12939E+04 -0.40941E+04 312 0.696E+02
DAV: 2 0.313528760327E+03 -0.98040E+03 -0.94384E+03 417 0.150E+02
DAV: 3 -0.120107434578E+03 -0.43364E+03 -0.38863E+03 363 0.943E+01
DAV: 4 -0.204082504918E+03 -0.83975E+02 -0.69787E+02 327 0.408E+01
DAV: 5 -0.212549033919E+03 -0.84665E+01 -0.74547E+01 381 0.117E+01 0.520E+01
DAV: 6 -0.347561161761E+03 -0.13501E+03 -0.49441E+02 336 0.418E+01 0.873E+01
DAV: 7 -0.184683362918E+03 0.16288E+03 -0.19581E+02 312 0.211E+01 0.429E+01
DAV: 8 -0.165394078034E+03 0.19289E+02 -0.94984E+01 300 0.123E+01 0.529E+01
DAV: 9 -0.149943794301E+03 0.15450E+02 -0.62282E+01 291 0.784E+00 0.342E+01
DAV: 10 -0.156081594971E+03 -0.61378E+01 -0.87975E+01 363 0.568E+00 0.375E+01
DAV: 11 -0.157832732515E+03 -0.17511E+01 -0.27055E+01 354 0.633E+00 0.433E+01
DAV: 12 -0.155563174767E+03 0.22696E+01 -0.28881E+01 300 0.439E+00 0.415E+01
DAV: 13 -0.152177230309E+03 0.33859E+01 -0.15875E+01 309 0.408E+00 0.297E+01
DAV: 14 -0.150330316395E+03 0.18469E+01 -0.28793E+01 300 0.280E+00 0.288E+01
DAV: 15 -0.146413076366E+03 0.39172E+01 -0.11678E+01 300 0.294E+00 0.278E+01
DAV: 16 -0.144485280176E+03 0.19278E+01 -0.10030E+01 345 0.222E+00 0.262E+01
DAV: 17 -0.143449034744E+03 0.10362E+01 -0.68276E+00 273 0.184E+00 0.303E+01
DAV: 18 -0.142073961400E+03 0.13751E+01 -0.58310E+00 360 0.137E+00 0.203E+01
DAV: 19 -0.143205393637E+03 -0.11314E+01 -0.71916E+00 300 0.109E+00 0.333E+01
DAV: 20 -0.142606661925E+03 0.59873E+00 -0.47687E+00 291 0.132E+00 0.330E+01
DAV: 21 -0.141853094442E+03 0.75357E+00 -0.50620E+00 309 0.113E+00 0.190E+01
DAV: 22 -0.142185406852E+03 -0.33231E+00 -0.60110E+00 309 0.113E+00 0.223E+01
DAV: 23 -0.141585792862E+03 0.59961E+00 -0.46938E+00 372 0.101E+00 0.185E+01
DAV: 24 -0.141616551082E+03 -0.30758E-01 -0.22532E+00 300 0.784E-01 0.200E+01
DAV: 25 -0.141561885314E+03 0.54666E-01 -0.25362E+00 336 0.767E-01 0.204E+01
DAV: 26 -0.141708492388E+03 -0.14661E+00 -0.31767E+00 345 0.830E-01 0.180E+01
DAV: 27 -0.141318660962E+03 0.38983E+00 -0.81915E-01 309 0.663E-01 0.124E+01
DAV: 28 -0.141216573644E+03 0.10209E+00 -0.15272E+00 345 0.475E-01 0.607E+00
DAV: 29 -0.141233747576E+03 -0.17174E-01 -0.88893E-01 345 0.422E-01 0.836E+00
DAV: 30 -0.141214690292E+03 0.19057E-01 -0.42794E-01 399 0.394E-01 0.833E+00
DAV: 31 -0.141141781661E+03 0.72909E-01 -0.33384E-01 390 0.332E-01 0.234E+00
DAV: 32 -0.141187251731E+03 -0.45470E-01 -0.13960E-01 309 0.271E-01 0.331E+00
DAV: 33 -0.141188440816E+03 -0.11891E-02 -0.16169E-01 288 0.241E-01 0.360E+00
DAV: 34 -0.141194591772E+03 -0.61510E-02 -0.14226E-01 336 0.173E-01 0.335E+00
DAV: 35 -0.141194499226E+03 0.92545E-04 -0.68169E-02 327 0.157E-01 0.118E+00
DAV: 36 -0.141204982493E+03 -0.10483E-01 -0.30281E-02 300 0.124E-01 0.213E+00
DAV: 37 -0.141207458266E+03 -0.24758E-02 -0.12741E-02 291 0.110E-01 0.169E+00
DAV: 38 -0.141216103866E+03 -0.86456E-02 -0.12873E-02 318 0.101E-01 0.848E-01
DAV: 39 -0.141227792569E+03 -0.11689E-01 -0.16233E-02 309 0.994E-02 0.167E+00
DAV: 40 -0.141239231671E+03 -0.11439E-01 -0.51926E-02 300 0.914E-02 0.231E+00
DAV: 41 -0.141243075921E+03 -0.38442E-02 -0.60660E-02 354 0.855E-02 0.168E+00
DAV: 42 -0.141248850704E+03 -0.57748E-02 -0.29893E-02 291 0.658E-02 0.162E+00
DAV: 43 -0.141250539333E+03 -0.16886E-02 -0.86960E-03 291 0.516E-02 0.346E-01
DAV: 44 -0.141254707238E+03 -0.41679E-02 -0.88173E-04 300 0.383E-02 0.526E-01
DAV: 45 -0.141256515987E+03 -0.18087E-02 -0.30485E-03 291 0.279E-02 0.627E-01
DAV: 46 -0.141258572534E+03 -0.20565E-02 -0.44668E-03 291 0.351E-02 0.582E-01
DAV: 47 -0.141260853839E+03 -0.22813E-02 -0.14307E-03 264 0.323E-02 0.394E-01
DAV: 48 -0.141262618068E+03 -0.17642E-02 -0.82794E-04 255 0.240E-02 0.530E-01
DAV: 49 -0.141263575069E+03 -0.95700E-03 -0.12160E-03 246 0.205E-02 0.393E-01
DAV: 50 -0.141264461671E+03 -0.88660E-03 -0.11823E-04 255 0.177E-02 0.365E-01
DAV: 51 -0.141264812743E+03 -0.35107E-03 -0.30821E-04 219 0.122E-02 0.529E-02
DAV: 52 -0.141265425143E+03 -0.61240E-03 -0.70127E-05 219 0.965E-03 0.260E-01
DAV: 53 -0.141265647064E+03 -0.22192E-03 -0.55192E-05 210 0.731E-03 0.351E-02
DAV: 54 -0.141265880381E+03 -0.23332E-03 -0.15457E-05 192 0.597E-03 0.620E-02
DAV: 55 -0.141265985933E+03 -0.10555E-03 -0.89581E-06 156 0.379E-03 0.549E-02
DAV: 56 -0.141266100124E+03 -0.11419E-03 -0.90373E-06 183 0.321E-03 0.174E-02
DAV: 57 -0.141266182655E+03 -0.82531E-04 -0.29921E-06 156 0.251E-03 0.869E-03
DAV: 58 -0.141266236547E+03 -0.53891E-04 -0.29911E-06 147 0.195E-03 0.586E-03
DAV: 59 -0.141266270899E+03 -0.34352E-04 -0.20488E-06 147 0.160E-03 0.687E-03
DAV: 60 -0.141266288107E+03 -0.17207E-04 -0.11216E-06 138 0.127E-03 0.409E-03
DAV: 61 -0.141266296869E+03 -0.87628E-05 -0.58868E-07 138 0.940E-04
1 F= -.14126630E+03 E0= -.14089518E+03 d E =-.111336E+01