iterations/neb0_image08_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 0.133114952007E+04 0.13311E+04 -0.41126E+04 312 0.696E+02
DAV: 2 0.309698549168E+03 -0.10215E+04 -0.97785E+03 408 0.151E+02
DAV: 3 -0.178019168047E+03 -0.48772E+03 -0.45184E+03 390 0.101E+02
DAV: 4 -0.257185077144E+03 -0.79166E+02 -0.68903E+02 327 0.411E+01
DAV: 5 -0.263337820692E+03 -0.61527E+01 -0.56822E+01 354 0.102E+01 0.561E+01
DAV: 6 -0.379543798473E+03 -0.11621E+03 -0.53523E+02 309 0.425E+01 0.792E+01
DAV: 7 -0.222143478172E+03 0.15740E+03 -0.10973E+02 279 0.199E+01 0.368E+01
DAV: 8 -0.197199337476E+03 0.24944E+02 -0.41085E+01 282 0.112E+01 0.502E+01
DAV: 9 -0.195637410259E+03 0.15619E+01 -0.56121E+01 300 0.548E+00 0.378E+01
DAV: 10 -0.211549042621E+03 -0.15912E+02 -0.12296E+02 336 0.105E+01 0.507E+01
DAV: 11 -0.194405330221E+03 0.17144E+02 -0.42994E+01 273 0.608E+00 0.297E+01
DAV: 12 -0.191099090988E+03 0.33062E+01 -0.27874E+01 309 0.432E+00 0.275E+01
DAV: 13 -0.190628214614E+03 0.47088E+00 -0.15990E+01 282 0.263E+00 0.271E+01
DAV: 14 -0.188996013307E+03 0.16322E+01 -0.84917E+00 336 0.314E+00 0.344E+01
DAV: 15 -0.190152860339E+03 -0.11568E+01 -0.24949E+01 300 0.263E+00 0.391E+01
DAV: 16 -0.184715807606E+03 0.54371E+01 -0.88675E+00 291 0.214E+00 0.257E+01
DAV: 17 -0.189032056720E+03 -0.43162E+01 -0.20965E+01 300 0.189E+00 0.387E+01
DAV: 18 -0.184239201981E+03 0.47929E+01 -0.14420E+00 291 0.147E+00 0.227E+01
DAV: 19 -0.183607669321E+03 0.63153E+00 -0.47786E+00 300 0.118E+00 0.202E+01
DAV: 20 -0.183501294343E+03 0.10637E+00 -0.38478E+00 318 0.912E-01 0.170E+01
DAV: 21 -0.183034539724E+03 0.46675E+00 -0.27981E+00 300 0.671E-01 0.155E+01
DAV: 22 -0.182942745023E+03 0.91795E-01 -0.25850E+00 354 0.877E-01 0.191E+01
DAV: 23 -0.183061476101E+03 -0.11873E+00 -0.31390E+00 345 0.887E-01 0.194E+01
DAV: 24 -0.182702248519E+03 0.35923E+00 -0.35587E+00 309 0.710E-01 0.139E+01
DAV: 25 -0.182596095877E+03 0.10615E+00 -0.12008E+00 345 0.742E-01 0.123E+01
DAV: 26 -0.182498053244E+03 0.98043E-01 -0.36346E-01 291 0.394E-01 0.961E+00
DAV: 27 -0.182526438384E+03 -0.28385E-01 -0.68607E-01 354 0.394E-01 0.109E+01
DAV: 28 -0.182428418603E+03 0.98020E-01 -0.17508E-01 291 0.271E-01 0.591E+00
DAV: 29 -0.182491597816E+03 -0.63179E-01 -0.23432E-01 363 0.331E-01 0.578E+00
DAV: 30 -0.182607532615E+03 -0.11593E+00 -0.51632E-01 354 0.438E-01 0.119E+01
DAV: 31 -0.182468245555E+03 0.13929E+00 -0.55758E-01 309 0.348E-01 0.667E+00
DAV: 32 -0.182444560048E+03 0.23686E-01 -0.10684E-01 291 0.214E-01 0.464E+00
DAV: 33 -0.182455399102E+03 -0.10839E-01 -0.10066E-01 309 0.184E-01 0.353E+00
DAV: 34 -0.182507066668E+03 -0.51668E-01 -0.25066E-01 318 0.185E-01 0.726E+00
DAV: 35 -0.182481297141E+03 0.25770E-01 -0.22967E-01 309 0.209E-01 0.528E+00
DAV: 36 -0.182460952122E+03 0.20345E-01 -0.90722E-02 300 0.172E-01 0.318E+00
DAV: 37 -0.182477207075E+03 -0.16255E-01 -0.56305E-02 327 0.139E-01 0.324E+00
DAV: 38 -0.182484418202E+03 -0.72111E-02 -0.63688E-02 318 0.137E-01 0.274E+00
DAV: 39 -0.182498832131E+03 -0.14414E-01 -0.85003E-02 318 0.113E-01 0.410E+00
DAV: 40 -0.182494742764E+03 0.40894E-02 -0.73642E-02 300 0.103E-01 0.286E+00
DAV: 41 -0.182515748329E+03 -0.21006E-01 -0.77359E-02 291 0.111E-01 0.423E+00
DAV: 42 -0.182498332340E+03 0.17416E-01 -0.59034E-02 282 0.102E-01 0.109E+00
DAV: 43 -0.182516554682E+03 -0.18222E-01 -0.75580E-03 300 0.968E-02 0.143E+00
DAV: 44 -0.182520936336E+03 -0.43817E-02 -0.45537E-03 282 0.697E-02 0.128E+00
DAV: 45 -0.182524469750E+03 -0.35334E-02 -0.21186E-03 291 0.455E-02 0.721E-01
DAV: 46 -0.182528327360E+03 -0.38576E-02 -0.33239E-04 291 0.305E-02 0.747E-01
DAV: 47 -0.182533821105E+03 -0.54937E-02 -0.90040E-04 282 0.399E-02 0.592E-01
DAV: 48 -0.182535675443E+03 -0.18543E-02 -0.17759E-03 291 0.279E-02 0.450E-01
DAV: 49 -0.182537640328E+03 -0.19649E-02 -0.60812E-04 273 0.261E-02 0.239E-01
DAV: 50 -0.182538225690E+03 -0.58536E-03 -0.91292E-05 219 0.142E-02 0.110E-01
DAV: 51 -0.182538796867E+03 -0.57118E-03 -0.51630E-05 219 0.102E-02 0.113E-01
DAV: 52 -0.182539103025E+03 -0.30616E-03 -0.18400E-05 201 0.651E-03 0.525E-02
DAV: 53 -0.182539502277E+03 -0.39925E-03 -0.26770E-05 219 0.622E-03 0.451E-02
DAV: 54 -0.182539740472E+03 -0.23819E-03 -0.20680E-05 201 0.487E-03 0.497E-02
DAV: 55 -0.182539851299E+03 -0.11083E-03 -0.93651E-06 183 0.370E-03 0.209E-02
DAV: 56 -0.182539917048E+03 -0.65749E-04 -0.30866E-06 183 0.261E-03 0.157E-02
DAV: 57 -0.182539959798E+03 -0.42750E-04 -0.23610E-06 147 0.188E-03 0.124E-02
DAV: 58 -0.182539988237E+03 -0.28439E-04 -0.16290E-06 138 0.145E-03 0.582E-03
DAV: 59 -0.182540006549E+03 -0.18312E-04 -0.12942E-06 147 0.128E-03 0.621E-03
DAV: 60 -0.182540017732E+03 -0.11183E-04 -0.78032E-07 138 0.100E-03 0.330E-03
DAV: 61 -0.182540023904E+03 -0.61724E-05 -0.43015E-07 132 0.764E-04
1 F= -.18254002E+03 E0= -.18223117E+03 d E =-.926561E+00