iterations/neb0_image04_iter71_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 0.152555113922E+04 0.15256E+04 -0.44350E+04 330 0.697E+02
DAV: 2 0.298718168498E+03 -0.12268E+04 -0.11546E+04 417 0.164E+02
DAV: 3 -0.295076331046E+03 -0.59379E+03 -0.58887E+03 372 0.116E+02
DAV: 4 -0.363843288374E+03 -0.68767E+02 -0.68298E+02 309 0.474E+01
DAV: 5 -0.365521346239E+03 -0.16781E+01 -0.16696E+01 336 0.768E+00 0.492E+01
DAV: 6 -0.310910576650E+03 0.54611E+02 -0.16491E+02 300 0.327E+01 0.226E+01
DAV: 7 -0.308057294765E+03 0.28533E+01 -0.22755E+01 318 0.114E+01 0.105E+01
DAV: 8 -0.306764766517E+03 0.12925E+01 -0.22575E+00 327 0.439E+00 0.530E+00
DAV: 9 -0.306162001906E+03 0.60276E+00 -0.11637E+00 318 0.259E+00 0.148E+00
DAV: 10 -0.306056807162E+03 0.10519E+00 -0.15467E-01 336 0.115E+00 0.785E-01
DAV: 11 -0.306023617949E+03 0.33189E-01 -0.82224E-02 327 0.674E-01 0.613E-01
DAV: 12 -0.306013476101E+03 0.10142E-01 -0.30693E-02 354 0.328E-01 0.416E-01
DAV: 13 -0.306003101998E+03 0.10374E-01 -0.29679E-02 345 0.432E-01 0.282E-01
DAV: 14 -0.306004798439E+03 -0.16964E-02 -0.13112E-02 309 0.337E-01 0.169E-01
DAV: 15 -0.306018318180E+03 -0.13520E-01 -0.80680E-03 327 0.270E-01 0.116E-01
DAV: 16 -0.306030599539E+03 -0.12281E-01 -0.26141E-03 309 0.172E-01 0.801E-02
DAV: 17 -0.306040906305E+03 -0.10307E-01 -0.35457E-03 309 0.153E-01 0.489E-02
DAV: 18 -0.306048760609E+03 -0.78543E-02 -0.10631E-03 345 0.852E-02 0.372E-02
DAV: 19 -0.306055229476E+03 -0.64689E-02 -0.46325E-04 318 0.473E-02 0.354E-02
DAV: 20 -0.306059607397E+03 -0.43779E-02 -0.25787E-04 327 0.301E-02 0.209E-02
DAV: 21 -0.306062839287E+03 -0.32319E-02 -0.30893E-04 318 0.367E-02 0.141E-02
DAV: 22 -0.306064019645E+03 -0.11804E-02 -0.62308E-05 327 0.204E-02 0.979E-03
DAV: 23 -0.306064612665E+03 -0.59302E-03 -0.35666E-05 264 0.132E-02 0.864E-03
DAV: 24 -0.306064926575E+03 -0.31391E-03 -0.11575E-05 210 0.905E-03 0.417E-03
DAV: 25 -0.306065118728E+03 -0.19215E-03 -0.10260E-05 228 0.714E-03 0.309E-03
DAV: 26 -0.306065221462E+03 -0.10273E-03 -0.30981E-06 201 0.504E-03 0.162E-03
DAV: 27 -0.306065321110E+03 -0.99647E-04 -0.54309E-06 210 0.496E-03 0.247E-03
DAV: 28 -0.306065335432E+03 -0.14322E-04 -0.12108E-06 237 0.332E-03 0.106E-03
DAV: 29 -0.306065367428E+03 -0.31996E-04 -0.31429E-06 219 0.440E-03 0.263E-03
DAV: 30 -0.306065375201E+03 -0.77734E-05 -0.56508E-07 228 0.212E-03
1 F= -.30606538E+03 E0= -.30607577E+03 d E =0.311970E-01