iterations/neb0_image05_iter71_VASP.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
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
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.
*******************************************************************************
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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 0.148988342592E+04 0.14899E+04 -0.44152E+04 330 0.697E+02
DAV: 2 0.249066233475E+03 -0.12408E+04 -0.11733E+04 444 0.164E+02
DAV: 3 -0.320819705973E+03 -0.56989E+03 -0.56177E+03 363 0.113E+02
DAV: 4 -0.383627826435E+03 -0.62808E+02 -0.62216E+02 309 0.453E+01
DAV: 5 -0.385122647747E+03 -0.14948E+01 -0.14878E+01 327 0.715E+00 0.459E+01
DAV: 6 -0.330976233618E+03 0.54146E+02 -0.17667E+02 318 0.326E+01 0.224E+01
DAV: 7 -0.328171669559E+03 0.28046E+01 -0.22896E+01 327 0.109E+01 0.120E+01
DAV: 8 -0.326918604810E+03 0.12531E+01 -0.10373E+01 372 0.650E+00 0.820E+00
DAV: 9 -0.326066569563E+03 0.85204E+00 -0.67970E+00 327 0.353E+00 0.334E+00
DAV: 10 -0.325762115928E+03 0.30445E+00 -0.11326E+00 327 0.190E+00 0.140E+00
DAV: 11 -0.325713519150E+03 0.48597E-01 -0.34246E-01 345 0.921E-01 0.835E-01
DAV: 12 -0.325687542952E+03 0.25976E-01 -0.51206E-02 327 0.470E-01 0.479E-01
DAV: 13 -0.325673878888E+03 0.13664E-01 -0.19107E-02 345 0.378E-01 0.253E-01
DAV: 14 -0.325672181947E+03 0.16969E-02 -0.10235E-02 318 0.325E-01 0.166E-01
DAV: 15 -0.325680145520E+03 -0.79636E-02 -0.66201E-03 345 0.231E-01 0.128E-01
DAV: 16 -0.325691397152E+03 -0.11252E-01 -0.31445E-03 327 0.169E-01 0.748E-02
DAV: 17 -0.325701911244E+03 -0.10514E-01 -0.36651E-03 309 0.160E-01 0.543E-02
DAV: 18 -0.325710746187E+03 -0.88349E-02 -0.15546E-03 327 0.104E-01 0.414E-02
DAV: 19 -0.325715643103E+03 -0.48969E-02 -0.20932E-04 336 0.344E-02 0.294E-02
DAV: 20 -0.325722716709E+03 -0.70736E-02 -0.47251E-04 309 0.412E-02 0.155E-02
DAV: 21 -0.325725547490E+03 -0.28308E-02 -0.11855E-04 336 0.192E-02 0.117E-02
DAV: 22 -0.325728168511E+03 -0.26210E-02 -0.17850E-04 300 0.230E-02 0.719E-03
DAV: 23 -0.325728831427E+03 -0.66292E-03 -0.21407E-05 255 0.929E-03 0.555E-03
DAV: 24 -0.325729413274E+03 -0.58185E-03 -0.36324E-05 273 0.123E-02 0.463E-03
DAV: 25 -0.325729501936E+03 -0.88662E-04 -0.35204E-06 237 0.566E-03 0.369E-03
DAV: 26 -0.325729643566E+03 -0.14163E-03 -0.78345E-06 219 0.662E-03 0.271E-03
DAV: 27 -0.325729693061E+03 -0.49494E-04 -0.15197E-06 228 0.328E-03 0.189E-03
DAV: 28 -0.325729769850E+03 -0.76790E-04 -0.34336E-06 210 0.434E-03 0.133E-03
DAV: 29 -0.325729801707E+03 -0.31856E-04 -0.13318E-06 219 0.227E-03 0.128E-03
DAV: 30 -0.325729814153E+03 -0.12446E-04 -0.57236E-07 237 0.178E-03 0.530E-04
DAV: 31 -0.325729825988E+03 -0.11835E-04 -0.64189E-07 219 0.187E-03 0.720E-04
DAV: 32 -0.325729830543E+03 -0.45543E-05 -0.22297E-07 219 0.974E-04
1 F= -.32572983E+03 E0= -.32573038E+03 d E =0.165976E-02