iterations/neb0_image03_iter71_VASP.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
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
Using device 2 (rank 2, local rank 2, 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 0.150914451604E+04 0.15091E+04 -0.44264E+04 330 0.697E+02
DAV: 2 0.261678866477E+03 -0.12475E+04 -0.11776E+04 453 0.164E+02
DAV: 3 -0.328809710091E+03 -0.59049E+03 -0.58566E+03 354 0.114E+02
DAV: 4 -0.396117432433E+03 -0.67308E+02 -0.66999E+02 300 0.478E+01
DAV: 5 -0.397559869509E+03 -0.14424E+01 -0.14388E+01 327 0.739E+00 0.470E+01
DAV: 6 -0.340233754029E+03 0.57326E+02 -0.16913E+02 300 0.318E+01 0.220E+01
DAV: 7 -0.336759456465E+03 0.34743E+01 -0.15718E+01 318 0.930E+00 0.108E+01
DAV: 8 -0.335368884419E+03 0.13906E+01 -0.19913E+00 327 0.399E+00 0.501E+00
DAV: 9 -0.334708096881E+03 0.66079E+00 -0.82325E-01 327 0.226E+00 0.106E+00
DAV: 10 -0.334653958398E+03 0.54138E-01 -0.20799E-01 327 0.979E-01 0.722E-01
DAV: 11 -0.334625078806E+03 0.28880E-01 -0.25886E-02 327 0.434E-01 0.475E-01
DAV: 12 -0.334603932130E+03 0.21147E-01 -0.42456E-02 327 0.497E-01 0.323E-01
DAV: 13 -0.334600260882E+03 0.36712E-02 -0.29079E-02 345 0.399E-01 0.189E-01
DAV: 14 -0.334607647605E+03 -0.73867E-02 -0.70780E-03 300 0.254E-01 0.136E-01
DAV: 15 -0.334617975048E+03 -0.10327E-01 -0.32919E-03 309 0.172E-01 0.882E-02
DAV: 16 -0.334631120993E+03 -0.13146E-01 -0.40027E-03 300 0.177E-01 0.545E-02
DAV: 17 -0.334642449575E+03 -0.11329E-01 -0.21998E-03 318 0.129E-01 0.404E-02
DAV: 18 -0.334647861796E+03 -0.54122E-02 -0.34875E-04 318 0.496E-02 0.328E-02
DAV: 19 -0.334653085931E+03 -0.52241E-02 -0.32686E-04 336 0.414E-02 0.199E-02
DAV: 20 -0.334658079269E+03 -0.49933E-02 -0.28308E-04 309 0.341E-02 0.136E-02
DAV: 21 -0.334659706134E+03 -0.16269E-02 -0.93998E-05 336 0.208E-02 0.903E-03
DAV: 22 -0.334660880122E+03 -0.11740E-02 -0.45395E-05 282 0.133E-02 0.700E-03
DAV: 23 -0.334661482580E+03 -0.60246E-03 -0.18889E-05 246 0.971E-03 0.401E-03
DAV: 24 -0.334661844809E+03 -0.36223E-03 -0.15911E-05 228 0.834E-03 0.338E-03
DAV: 25 -0.334662008893E+03 -0.16408E-03 -0.56969E-06 219 0.564E-03 0.199E-03
DAV: 26 -0.334662096827E+03 -0.87935E-04 -0.41591E-06 219 0.425E-03 0.202E-03
DAV: 27 -0.334662139569E+03 -0.42742E-04 -0.19245E-06 219 0.383E-03 0.789E-04
DAV: 28 -0.334662164860E+03 -0.25291E-04 -0.20945E-06 219 0.343E-03 0.168E-03
DAV: 29 -0.334662167481E+03 -0.26211E-05 -0.48774E-07 237 0.211E-03
1 F= -.33466217E+03 E0= -.33466986E+03 d E =0.230663E-01