iterations/neb0_image03_iter40_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.
*******************************************************************************
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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 0.144550220751E+04 0.14455E+04 -0.44060E+04 330 0.697E+02
DAV: 2 0.235078427905E+03 -0.12104E+04 -0.11393E+04 444 0.162E+02
DAV: 3 -0.341047328158E+03 -0.57613E+03 -0.57143E+03 345 0.113E+02
DAV: 4 -0.414090484417E+03 -0.73043E+02 -0.72593E+02 309 0.511E+01
DAV: 5 -0.415885099142E+03 -0.17946E+01 -0.17900E+01 318 0.817E+00 0.433E+01
DAV: 6 -0.366477758520E+03 0.49407E+02 -0.15565E+02 309 0.304E+01 0.210E+01
DAV: 7 -0.363342350926E+03 0.31354E+01 -0.13672E+01 309 0.901E+00 0.108E+01
DAV: 8 -0.361843159813E+03 0.14992E+01 -0.24549E+00 336 0.422E+00 0.437E+00
DAV: 9 -0.361268892864E+03 0.57427E+00 -0.67553E-01 327 0.203E+00 0.103E+00
DAV: 10 -0.361207755208E+03 0.61138E-01 -0.87367E-02 345 0.822E-01 0.696E-01
DAV: 11 -0.361172826855E+03 0.34928E-01 -0.29336E-02 309 0.479E-01 0.376E-01
DAV: 12 -0.361156311628E+03 0.16515E-01 -0.13744E-02 327 0.406E-01 0.206E-01
DAV: 13 -0.361157191329E+03 -0.87970E-03 -0.13898E-02 327 0.393E-01 0.148E-01
DAV: 14 -0.361169683727E+03 -0.12492E-01 -0.54370E-03 309 0.230E-01 0.102E-01
DAV: 15 -0.361183501719E+03 -0.13818E-01 -0.36538E-03 282 0.173E-01 0.632E-02
DAV: 16 -0.361191556251E+03 -0.80545E-02 -0.21740E-03 336 0.128E-01 0.473E-02
DAV: 17 -0.361199308594E+03 -0.77523E-02 -0.72105E-04 318 0.702E-02 0.414E-02
DAV: 18 -0.361207493727E+03 -0.81851E-02 -0.50513E-04 318 0.490E-02 0.201E-02
DAV: 19 -0.361211147982E+03 -0.36543E-02 -0.22054E-04 327 0.303E-02 0.172E-02
DAV: 20 -0.361213168233E+03 -0.20203E-02 -0.10931E-04 327 0.245E-02 0.106E-02
DAV: 21 -0.361213931454E+03 -0.76322E-03 -0.20953E-05 273 0.124E-02 0.763E-03
DAV: 22 -0.361214962280E+03 -0.10308E-02 -0.48354E-05 273 0.137E-02 0.404E-03
DAV: 23 -0.361215371723E+03 -0.40944E-03 -0.16504E-05 237 0.899E-03 0.432E-03
DAV: 24 -0.361215530313E+03 -0.15859E-03 -0.48567E-06 219 0.579E-03 0.256E-03
DAV: 25 -0.361215649214E+03 -0.11890E-03 -0.51959E-06 219 0.562E-03 0.210E-03
DAV: 26 -0.361215724177E+03 -0.74963E-04 -0.22604E-06 219 0.344E-03 0.154E-03
DAV: 27 -0.361215760609E+03 -0.36432E-04 -0.16612E-06 219 0.279E-03 0.831E-04
DAV: 28 -0.361215775265E+03 -0.14656E-04 -0.65394E-07 237 0.178E-03 0.399E-04
DAV: 29 -0.361215784610E+03 -0.93443E-05 -0.39283E-07 210 0.119E-03
1 F= -.36121578E+03 E0= -.36121965E+03 d E =0.115958E-01