iterations/neb0_image07_iter41_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.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| 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 0.142118478586E+04 0.14212E+04 -0.41607E+04 312 0.696E+02
DAV: 2 0.319313250619E+03 -0.11019E+04 -0.10527E+04 417 0.156E+02
DAV: 3 -0.195166931899E+03 -0.51448E+03 -0.48351E+03 381 0.108E+02
DAV: 4 -0.273833820061E+03 -0.78667E+02 -0.71138E+02 327 0.432E+01
DAV: 5 -0.277830342799E+03 -0.39965E+01 -0.39274E+01 345 0.918E+00 0.516E+01
DAV: 6 -0.313640772962E+03 -0.35810E+02 -0.41851E+02 300 0.409E+01 0.642E+01
DAV: 7 -0.234599984046E+03 0.79041E+02 -0.13207E+02 288 0.182E+01 0.334E+01
DAV: 8 -0.220190996837E+03 0.14409E+02 -0.48622E+01 273 0.105E+01 0.319E+01
DAV: 9 -0.221398907510E+03 -0.12079E+01 -0.42406E+01 309 0.825E+00 0.427E+01
DAV: 10 -0.214002708507E+03 0.73962E+01 -0.43717E+01 282 0.479E+00 0.274E+01
DAV: 11 -0.206907333801E+03 0.70954E+01 -0.14844E+01 309 0.348E+00 0.232E+01
DAV: 12 -0.208578346746E+03 -0.16710E+01 -0.10140E+01 264 0.222E+00 0.271E+01
DAV: 13 -0.206503224619E+03 0.20751E+01 -0.21153E+01 300 0.328E+00 0.334E+01
DAV: 14 -0.203299881266E+03 0.32033E+01 -0.36205E+00 291 0.204E+00 0.160E+01
DAV: 15 -0.203625767898E+03 -0.32589E+00 -0.75846E+00 327 0.152E+00 0.267E+01
DAV: 16 -0.202764567298E+03 0.86120E+00 -0.43152E+00 318 0.122E+00 0.207E+01
DAV: 17 -0.203214275569E+03 -0.44971E+00 -0.92480E+00 345 0.118E+00 0.146E+01
DAV: 18 -0.202650670231E+03 0.56361E+00 -0.57400E+00 309 0.103E+00 0.189E+01
DAV: 19 -0.202092340033E+03 0.55833E+00 -0.15836E+00 309 0.617E-01 0.956E+00
DAV: 20 -0.202296527105E+03 -0.20419E+00 -0.11615E+00 372 0.668E-01 0.190E+01
DAV: 21 -0.202709520670E+03 -0.41299E+00 -0.52643E+00 300 0.737E-01 0.227E+01
DAV: 22 -0.201917678901E+03 0.79184E+00 -0.12385E+00 282 0.469E-01 0.142E+01
DAV: 23 -0.202281293748E+03 -0.36361E+00 -0.13311E+00 309 0.599E-01 0.169E+01
DAV: 24 -0.201945288230E+03 0.33601E+00 -0.26800E+00 300 0.508E-01 0.104E+01
DAV: 25 -0.201820613736E+03 0.12467E+00 -0.75802E-01 318 0.421E-01 0.553E+00
DAV: 26 -0.201849473722E+03 -0.28860E-01 -0.13867E-01 291 0.294E-01 0.540E+00
DAV: 27 -0.201892636104E+03 -0.43162E-01 -0.12509E-01 300 0.177E-01 0.859E+00
DAV: 28 -0.201850925547E+03 0.41711E-01 -0.27310E-01 309 0.225E-01 0.660E+00
DAV: 29 -0.201834725137E+03 0.16200E-01 -0.48658E-01 300 0.243E-01 0.510E+00
DAV: 30 -0.201828436940E+03 0.62882E-02 -0.75623E-02 327 0.208E-01 0.317E+00
DAV: 31 -0.201882352239E+03 -0.53915E-01 -0.37725E-01 303 0.196E-01 0.664E+00
DAV: 32 -0.201833176172E+03 0.49176E-01 -0.93445E-02 258 0.206E-01 0.275E+00
DAV: 33 -0.201852975211E+03 -0.19799E-01 -0.81293E-02 300 0.154E-01 0.211E+00
DAV: 34 -0.201863578049E+03 -0.10603E-01 -0.65379E-03 276 0.143E-01 0.168E+00
DAV: 35 -0.201878060095E+03 -0.14482E-01 -0.55905E-02 309 0.972E-02 0.300E+00
DAV: 36 -0.201871521548E+03 0.65385E-02 -0.10059E-01 309 0.111E-01 0.177E+00
DAV: 37 -0.201894670316E+03 -0.23149E-01 -0.94790E-02 279 0.121E-01 0.349E+00
DAV: 38 -0.201881576345E+03 0.13094E-01 -0.76287E-03 282 0.934E-02 0.162E+00
DAV: 39 -0.201885016186E+03 -0.34398E-02 -0.16283E-03 291 0.333E-02 0.116E+00
DAV: 40 -0.201891358111E+03 -0.63419E-02 -0.14042E-03 270 0.403E-02 0.668E-01
DAV: 41 -0.201898050019E+03 -0.66919E-02 -0.19294E-03 291 0.428E-02 0.842E-01
DAV: 42 -0.201898811632E+03 -0.76161E-03 -0.17063E-03 291 0.320E-02 0.205E-01
DAV: 43 -0.201902048566E+03 -0.32369E-02 -0.10772E-03 282 0.322E-02 0.392E-01
DAV: 44 -0.201902725636E+03 -0.67707E-03 -0.50986E-04 246 0.211E-02 0.245E-01
DAV: 45 -0.201903448507E+03 -0.72287E-03 -0.26398E-04 243 0.132E-02 0.212E-01
DAV: 46 -0.201903871110E+03 -0.42260E-03 -0.11012E-04 228 0.105E-02 0.166E-01
DAV: 47 -0.201904104543E+03 -0.23343E-03 -0.47038E-05 219 0.694E-03 0.504E-02
DAV: 48 -0.201904402366E+03 -0.29782E-03 -0.24616E-05 207 0.590E-03 0.923E-02
DAV: 49 -0.201904588071E+03 -0.18570E-03 -0.32619E-05 207 0.428E-03 0.755E-02
DAV: 50 -0.201904681942E+03 -0.93871E-04 -0.17035E-05 201 0.380E-03 0.255E-02
DAV: 51 -0.201904732850E+03 -0.50908E-04 -0.43020E-06 156 0.266E-03 0.171E-02
DAV: 52 -0.201904768205E+03 -0.35355E-04 -0.25864E-06 162 0.188E-03 0.374E-03
DAV: 53 -0.201904788427E+03 -0.20222E-04 -0.12420E-06 156 0.139E-03 0.294E-03
DAV: 54 -0.201904800605E+03 -0.12178E-04 -0.79123E-07 153 0.106E-03 0.285E-03
DAV: 55 -0.201904808761E+03 -0.81566E-05 -0.60245E-07 153 0.868E-04
1 F= -.20190481E+03 E0= -.20163704E+03 d E =-.803320E+00