iterations/neb0_image06_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 0 (rank 0, local rank 0, 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 0.129399315422E+04 0.12940E+04 -0.42700E+04 330 0.696E+02
DAV: 2 0.236083542249E+03 -0.10579E+04 -0.10068E+04 426 0.156E+02
DAV: 3 -0.238613584615E+03 -0.47470E+03 -0.45662E+03 363 0.103E+02
DAV: 4 -0.312974466547E+03 -0.74361E+02 -0.68855E+02 309 0.425E+01
DAV: 5 -0.315794516916E+03 -0.28201E+01 -0.27941E+01 354 0.847E+00 0.499E+01
DAV: 6 -0.351034382140E+03 -0.35240E+02 -0.48377E+02 318 0.386E+01 0.606E+01
DAV: 7 -0.282618074182E+03 0.68416E+02 -0.95394E+01 324 0.158E+01 0.313E+01
DAV: 8 -0.255256614496E+03 0.27361E+02 -0.55153E+01 291 0.109E+01 0.289E+01
DAV: 9 -0.270212084902E+03 -0.14955E+02 -0.11257E+02 327 0.108E+01 0.379E+01
DAV: 10 -0.260387252924E+03 0.98248E+01 -0.23690E+01 309 0.606E+00 0.243E+01
DAV: 11 -0.257190969243E+03 0.31963E+01 -0.47330E+01 327 0.568E+00 0.237E+01
DAV: 12 -0.257988438457E+03 -0.79747E+00 -0.64752E+01 318 0.324E+00 0.230E+01
DAV: 13 -0.258559924681E+03 -0.57149E+00 -0.35801E+01 327 0.351E+00 0.399E+01
DAV: 14 -0.252787977804E+03 0.57719E+01 -0.82233E+00 336 0.260E+00 0.288E+01
DAV: 15 -0.251616272488E+03 0.11717E+01 -0.15872E+01 300 0.181E+00 0.182E+01
DAV: 16 -0.251820213458E+03 -0.20394E+00 -0.13292E+01 309 0.103E+00 0.206E+01
DAV: 17 -0.250736448279E+03 0.10838E+01 -0.78753E-01 354 0.825E-01 0.154E+01
DAV: 18 -0.250860627982E+03 -0.12418E+00 -0.42881E+00 354 0.113E+00 0.173E+01
DAV: 19 -0.252813050254E+03 -0.19524E+01 -0.17159E+01 345 0.122E+00 0.313E+01
DAV: 20 -0.252585456958E+03 0.22759E+00 -0.77857E+00 327 0.106E+00 0.191E+01
DAV: 21 -0.252983743472E+03 -0.39829E+00 -0.48875E+00 309 0.839E-01 0.294E+01
DAV: 22 -0.251847760564E+03 0.11360E+01 -0.31120E+00 327 0.958E-01 0.202E+01
DAV: 23 -0.251011356605E+03 0.83640E+00 -0.21774E+00 309 0.716E-01 0.166E+01
DAV: 24 -0.250314209246E+03 0.69715E+00 -0.63389E-01 309 0.554E-01 0.940E+00
DAV: 25 -0.250466539912E+03 -0.15233E+00 -0.19511E+00 327 0.370E-01 0.156E+01
DAV: 26 -0.250246154451E+03 0.22039E+00 -0.14317E+00 300 0.328E-01 0.875E+00
DAV: 27 -0.250240180945E+03 0.59735E-02 -0.37710E-01 282 0.247E-01 0.985E+00
DAV: 28 -0.250578458651E+03 -0.33828E+00 -0.81738E-01 336 0.335E-01 0.162E+01
DAV: 29 -0.250267081432E+03 0.31138E+00 -0.88122E-01 318 0.361E-01 0.958E+00
DAV: 30 -0.250160329882E+03 0.10675E+00 -0.45724E-01 300 0.297E-01 0.300E+00
DAV: 31 -0.250212218696E+03 -0.51889E-01 -0.68203E-02 273 0.207E-01 0.588E+00
DAV: 32 -0.250211828315E+03 0.39038E-03 -0.12095E-01 300 0.138E-01 0.609E+00
DAV: 33 -0.250239431289E+03 -0.27603E-01 -0.46307E-01 327 0.175E-01 0.677E+00
DAV: 34 -0.250235098864E+03 0.43324E-02 -0.43388E-02 300 0.156E-01 0.748E+00
DAV: 35 -0.250192466934E+03 0.42632E-01 -0.13562E-01 309 0.998E-02 0.187E+00
DAV: 36 -0.250238619887E+03 -0.46153E-01 -0.14800E-01 318 0.123E-01 0.553E+00
DAV: 37 -0.250217043060E+03 0.21577E-01 -0.15791E-01 300 0.113E-01 0.116E+00
DAV: 38 -0.250229544882E+03 -0.12502E-01 -0.95844E-03 309 0.884E-02 0.188E+00
DAV: 39 -0.250234480692E+03 -0.49358E-02 -0.21103E-02 309 0.697E-02 0.208E+00
DAV: 40 -0.250234127381E+03 0.35331E-03 -0.81897E-03 300 0.607E-02 0.807E-01
DAV: 41 -0.250240684738E+03 -0.65574E-02 -0.72732E-03 291 0.484E-02 0.104E+00
DAV: 42 -0.250242330598E+03 -0.16459E-02 -0.35888E-04 309 0.369E-02 0.742E-01
DAV: 43 -0.250245127385E+03 -0.27968E-02 -0.34021E-03 300 0.326E-02 0.596E-01
DAV: 44 -0.250247147332E+03 -0.20199E-02 -0.13653E-03 282 0.290E-02 0.442E-01
DAV: 45 -0.250248000611E+03 -0.85328E-03 -0.18799E-04 282 0.170E-02 0.104E-01
DAV: 46 -0.250248817465E+03 -0.81685E-03 -0.54734E-05 237 0.997E-03 0.524E-02
DAV: 47 -0.250249382809E+03 -0.56534E-03 -0.24484E-05 237 0.611E-03 0.573E-02
DAV: 48 -0.250249849258E+03 -0.46645E-03 -0.43708E-05 237 0.566E-03 0.180E-01
DAV: 49 -0.250250093589E+03 -0.24433E-03 -0.31343E-05 219 0.544E-03 0.658E-02
DAV: 50 -0.250250228526E+03 -0.13494E-03 -0.79477E-06 219 0.378E-03 0.465E-02
DAV: 51 -0.250250303191E+03 -0.74665E-04 -0.49592E-06 201 0.257E-03 0.203E-02
DAV: 52 -0.250250359370E+03 -0.56179E-04 -0.42298E-06 210 0.221E-03 0.163E-02
DAV: 53 -0.250250407467E+03 -0.48097E-04 -0.31008E-06 210 0.213E-03 0.125E-02
DAV: 54 -0.250250427716E+03 -0.20249E-04 -0.13541E-06 201 0.154E-03 0.766E-03
DAV: 55 -0.250250437118E+03 -0.94013E-05 -0.81876E-07 183 0.105E-03
1 F= -.25025044E+03 E0= -.25004854E+03 d E =-.605683E+00