iterations/neb0_image05_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 0.143166566047E+04 0.14317E+04 -0.41888E+04 312 0.696E+02
DAV: 2 0.279868724665E+03 -0.11518E+04 -0.10886E+04 417 0.158E+02
DAV: 3 -0.259527206983E+03 -0.53940E+03 -0.52272E+03 345 0.112E+02
DAV: 4 -0.344557052327E+03 -0.85030E+02 -0.81481E+02 300 0.492E+01
DAV: 5 -0.347492132521E+03 -0.29351E+01 -0.29170E+01 309 0.934E+00 0.438E+01
DAV: 6 -0.349467776116E+03 -0.19756E+01 -0.50848E+02 300 0.340E+01 0.477E+01
DAV: 7 -0.310019786281E+03 0.39448E+02 -0.66240E+01 321 0.127E+01 0.293E+01
DAV: 8 -0.308182908596E+03 0.18369E+01 -0.16217E+02 282 0.946E+00 0.250E+01
DAV: 9 -0.298206607105E+03 0.99763E+01 -0.37158E+01 300 0.688E+00 0.250E+01
DAV: 10 -0.303025293124E+03 -0.48187E+01 -0.69845E+01 336 0.547E+00 0.302E+01
DAV: 11 -0.300653689028E+03 0.23716E+01 -0.29420E+01 354 0.524E+00 0.201E+01
DAV: 12 -0.296817821551E+03 0.38359E+01 -0.11026E+01 345 0.397E+00 0.201E+01
DAV: 13 -0.295100753545E+03 0.17171E+01 -0.23789E+01 345 0.257E+00 0.141E+01
DAV: 14 -0.294951501967E+03 0.14925E+00 -0.64914E+00 291 0.186E+00 0.164E+01
DAV: 15 -0.293989737548E+03 0.96176E+00 -0.19478E-01 300 0.852E-01 0.147E+01
DAV: 16 -0.293981272663E+03 0.84649E-02 -0.47289E+00 327 0.707E-01 0.169E+01
DAV: 17 -0.293377052672E+03 0.60422E+00 -0.75551E+00 363 0.953E-01 0.906E+00
DAV: 18 -0.293521371045E+03 -0.14432E+00 -0.57366E-01 300 0.540E-01 0.118E+01
DAV: 19 -0.293385012050E+03 0.13636E+00 -0.10388E+00 318 0.327E-01 0.109E+01
DAV: 20 -0.293814300074E+03 -0.42929E+00 -0.11686E+00 345 0.789E-01 0.144E+01
DAV: 21 -0.293798374376E+03 0.15926E-01 -0.15296E+00 381 0.753E-01 0.130E+01
DAV: 22 -0.293402100272E+03 0.39627E+00 -0.70196E-02 327 0.375E-01 0.889E+00
DAV: 23 -0.293461437803E+03 -0.59338E-01 -0.52849E-01 309 0.512E-01 0.117E+01
DAV: 24 -0.293369116124E+03 0.92322E-01 -0.15400E-01 300 0.399E-01 0.111E+01
DAV: 25 -0.293205427183E+03 0.16369E+00 -0.21361E-01 354 0.503E-01 0.637E+00
DAV: 26 -0.293217391196E+03 -0.11964E-01 -0.50865E-02 282 0.337E-01 0.719E+00
DAV: 27 -0.293177166905E+03 0.40224E-01 -0.10806E-02 300 0.102E-01 0.627E+00
DAV: 28 -0.293140146490E+03 0.37020E-01 -0.18441E-02 300 0.129E-01 0.444E+00
DAV: 29 -0.293135977871E+03 0.41686E-02 -0.97778E-02 336 0.214E-01 0.269E+00
DAV: 30 -0.293149599822E+03 -0.13622E-01 -0.51829E-02 291 0.161E-01 0.279E+00
DAV: 31 -0.293153892569E+03 -0.42927E-02 -0.68582E-02 318 0.145E-01 0.191E+00
DAV: 32 -0.293157591721E+03 -0.36992E-02 -0.24309E-02 318 0.136E-01 0.152E+00
DAV: 33 -0.293169583105E+03 -0.11991E-01 -0.50234E-02 300 0.145E-01 0.136E+00
DAV: 34 -0.293180822599E+03 -0.11239E-01 -0.16760E-02 309 0.140E-01 0.253E+00
DAV: 35 -0.293166325503E+03 0.14497E-01 -0.91967E-03 300 0.770E-02 0.164E+00
DAV: 36 -0.293174814451E+03 -0.84889E-02 -0.33391E-03 309 0.669E-02 0.139E+00
DAV: 37 -0.293177417802E+03 -0.26034E-02 -0.40380E-03 327 0.569E-02 0.723E-01
DAV: 38 -0.293184825429E+03 -0.74076E-02 -0.20307E-03 309 0.592E-02 0.518E-01
DAV: 39 -0.293189400247E+03 -0.45748E-02 -0.21906E-03 327 0.424E-02 0.567E-01
DAV: 40 -0.293193291424E+03 -0.38912E-02 -0.11268E-02 309 0.336E-02 0.910E-01
DAV: 41 -0.293193844499E+03 -0.55308E-03 -0.78305E-03 300 0.446E-02 0.732E-01
DAV: 42 -0.293195035160E+03 -0.11907E-02 -0.33799E-04 300 0.380E-02 0.168E-01
DAV: 43 -0.293196501154E+03 -0.14660E-02 -0.20431E-04 264 0.226E-02 0.621E-02
DAV: 44 -0.293197408422E+03 -0.90727E-03 -0.67390E-05 246 0.105E-02 0.441E-02
DAV: 45 -0.293197952231E+03 -0.54381E-03 -0.39885E-05 237 0.686E-03 0.146E-01
DAV: 46 -0.293198136260E+03 -0.18403E-03 -0.56892E-05 237 0.706E-03 0.102E-01
DAV: 47 -0.293198285680E+03 -0.14942E-03 -0.29141E-05 219 0.524E-03 0.186E-02
DAV: 48 -0.293198417318E+03 -0.13164E-03 -0.91513E-06 219 0.429E-03 0.148E-02
DAV: 49 -0.293198488977E+03 -0.71660E-04 -0.36819E-06 201 0.278E-03 0.252E-02
DAV: 50 -0.293198520140E+03 -0.31163E-04 -0.23987E-06 219 0.191E-03 0.453E-03
DAV: 51 -0.293198536295E+03 -0.16155E-04 -0.89895E-07 201 0.146E-03 0.336E-03
DAV: 52 -0.293198544354E+03 -0.80589E-05 -0.59372E-07 183 0.100E-03
1 F= -.29319854E+03 E0= -.29311856E+03 d E =-.239968E+00