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
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 SiO ClH N
POSCAR found : 5 types and 75 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 54 x 126 x 40...
creating 32 CUFFT plans with grid size 54 x 126 x 40...
creating 32 CUFFT plans with grid size 54 x 126 x 40...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.256828502940E+04 0.25683E+04 -0.10320E+05 3150 0.103E+03
DAV: 2 0.565875421098E+03 -0.20024E+04 -0.19334E+04 4149 0.249E+02
DAV: 3 0.233071142155E+03 -0.33280E+03 -0.31182E+03 3906 0.102E+02
DAV: 4 0.207676108473E+03 -0.25395E+02 -0.24665E+02 4608 0.271E+01
DAV: 5 0.206698165535E+03 -0.97794E+00 -0.96050E+00 4275 0.500E+00 0.842E+02
DAV: 6 0.233004438309E+03 0.26306E+02 -0.66483E+02 4176 0.565E+01 0.152E+02
DAV: 7 0.105759730177E+03 -0.12724E+03 -0.86521E+02 4455 0.573E+01 0.284E+02
DAV: 8 0.130939617761E+03 0.25180E+02 -0.12370E+03 4842 0.543E+01 0.207E+02
DAV: 9 0.239495520319E+03 0.10856E+03 -0.62732E+02 4248 0.487E+01 0.144E+02
DAV: 10 0.269872928960E+03 0.30377E+02 -0.18852E+02 4149 0.293E+01 0.972E+01
DAV: 11 0.298781539297E+03 0.28909E+02 -0.96731E+01 4140 0.247E+01 0.125E+02
DAV: 12 0.312801533121E+03 0.14020E+02 -0.36085E+01 3870 0.116E+01 0.107E+02
DAV: 13 0.315002619230E+03 0.22011E+01 -0.37777E+01 4203 0.944E+00 0.887E+01
DAV: 14 0.307244018377E+03 -0.77586E+01 -0.58465E+01 4113 0.841E+00 0.880E+01
DAV: 15 0.318915483295E+03 0.11671E+02 -0.66875E+00 3321 0.450E+00 0.770E+01
DAV: 16 0.317579438795E+03 -0.13360E+01 -0.16808E+01 4401 0.620E+00 0.706E+01
DAV: 17 0.319582708844E+03 0.20033E+01 -0.43601E+00 3672 0.390E+00 0.443E+01
DAV: 18 0.320009466193E+03 0.42676E+00 -0.17731E+01 4617 0.747E+00 0.539E+01
DAV: 19 0.322553974155E+03 0.25445E+01 -0.55346E+00 3591 0.309E+00 0.467E+01
DAV: 20 0.323465349828E+03 0.91138E+00 -0.10755E+01 4563 0.318E+00 0.327E+01
DAV: 21 0.323179417293E+03 -0.28593E+00 -0.29308E+00 4005 0.176E+00 0.342E+01
DAV: 22 0.323229923177E+03 0.50506E-01 -0.29391E+00 3978 0.219E+00 0.349E+01
DAV: 23 0.323894207432E+03 0.66428E+00 -0.57199E+00 3879 0.111E+00 0.299E+01
DAV: 24 0.323871150312E+03 -0.23057E-01 -0.85665E-01 3699 0.630E-01 0.276E+01
DAV: 25 0.324074785538E+03 0.20364E+00 -0.55226E+00 4176 0.174E+00 0.321E+01
DAV: 26 0.323042674118E+03 -0.10321E+01 -0.15099E+00 3456 0.114E+00 0.342E+01
DAV: 27 0.322775801654E+03 -0.26687E+00 -0.91863E-02 3942 0.499E-01 0.334E+01
DAV: 28 0.322569713336E+03 -0.20609E+00 -0.17818E-01 4680 0.349E-01 0.340E+01
DAV: 29 0.322571191363E+03 0.14780E-02 -0.82970E-03 3384 0.179E-01 0.339E+01
DAV: 30 0.322450405766E+03 -0.12079E+00 -0.63359E-03 4743 0.727E-02 0.340E+01
DAV: 31 0.321905915548E+03 -0.54449E+00 -0.90934E-01 4356 0.790E-01 0.354E+01
DAV: 32 0.321975513565E+03 0.69598E-01 -0.61318E-02 3231 0.441E-01 0.366E+01
DAV: 33 0.319866196725E+03 -0.21093E+01 -0.99521E-01 3996 0.987E-01 0.359E+01