Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
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
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
POSCAR found : 4 types and 75 ions
NWRITE = 1
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 0.191776331700E+04 0.19178E+04 -0.97650E+04 3600 0.849E+02
DAV: 2 0.239321985200E+03 -0.16784E+04 -0.15714E+04 4833 0.200E+02
DAV: 3 -0.286117637939E+02 -0.26793E+03 -0.25576E+03 4473 0.798E+01
DAV: 4 -0.400141921009E+02 -0.11402E+02 -0.11295E+02 4851 0.175E+01
DAV: 5 -0.404034815289E+02 -0.38929E+00 -0.38883E+00 4887 0.291E+00 0.285E+03
DAV: 6 -0.292804811902E+02 0.11123E+02 -0.55635E+02 4428 0.525E+01 0.718E+02
DAV: 7 -0.201164380392E+04 -0.19824E+04 -0.16704E+04 6417 0.133E+02 0.563E+02
DAV: 8 -0.232109699680E+03 0.17795E+04 -0.35892E+03 5382 0.946E+01 0.393E+02
DAV: 9 0.609133483537E+02 0.29302E+03 -0.24221E+03 5328 0.636E+01 0.239E+02
DAV: 10 -0.221991058133E+01 -0.63133E+02 -0.10560E+03 4797 0.676E+01 0.235E+02
DAV: 11 0.927988962226E+02 0.95019E+02 -0.43088E+02 4743 0.358E+01 0.370E+02
DAV: 12 0.748631451011E+02 -0.17936E+02 -0.18953E+02 4563 0.197E+01 0.172E+02
DAV: 13 0.485893114258E+02 -0.26274E+02 -0.58159E+01 4572 0.160E+01 0.273E+02
DAV: 14 0.555624631693E+02 0.69732E+01 -0.79700E+01 4590 0.139E+01 0.243E+02
DAV: 15 0.720793171611E+02 0.16517E+02 -0.63428E+01 4653 0.107E+01 0.190E+02
DAV: 16 0.699106855237E+02 -0.21686E+01 -0.43089E+01 4338 0.945E+00 0.132E+02
DAV: 17 0.768155669023E+02 0.69049E+01 -0.85351E+01 4311 0.738E+00 0.739E+01
DAV: 18 0.796585059848E+02 0.28429E+01 -0.21241E+01 4239 0.706E+00 0.493E+01
DAV: 19 0.806056309131E+02 0.94712E+00 -0.12792E+01 4302 0.443E+00 0.442E+01
DAV: 20 0.711989370038E+02 -0.94067E+01 -0.45221E+01 4365 0.595E+00 0.406E+01
DAV: 21 0.730012230233E+02 0.18023E+01 -0.10741E+01 3969 0.520E+00 0.505E+01
DAV: 22 0.727447885678E+02 -0.25643E+00 -0.15875E+00 4023 0.168E+00 0.483E+01
DAV: 23 0.735418316566E+02 0.79704E+00 -0.19074E+00 4590 0.931E-01 0.457E+01
DAV: 24 0.734827868410E+02 -0.59045E-01 -0.92975E-02 3933 0.574E-01 0.458E+01
DAV: 25 0.724812736747E+02 -0.10015E+01 -0.22556E-01 3915 0.463E-01 0.452E+01
DAV: 26 0.727307695982E+02 0.24950E+00 -0.32210E-01 4374 0.555E-01 0.445E+01
DAV: 27 0.718805000403E+02 -0.85027E+00 -0.12623E-01 3870 0.492E-01 0.434E+01
DAV: 28 0.713171905217E+02 -0.56331E+00 -0.11848E+00 4086 0.780E-01 0.440E+01
DAV: 29 0.701155671471E+02 -0.12016E+01 -0.48427E-01 4284 0.101E+00 0.451E+01
DAV: 30 0.691465362341E+02 -0.96903E+00 -0.12041E+00 4302 0.939E-01 0.440E+01
DAV: 31 0.695534413674E+02 0.40691E+00 -0.19789E-01 4041 0.623E-01 0.433E+01
DAV: 32 0.695963029203E+02 0.42862E-01 -0.13117E-01 3987 0.398E-01 0.434E+01
DAV: 33 0.700244835143E+02 0.42818E+00 -0.18261E-01 4257 0.594E-01 0.436E+01
DAV: 34 0.689097314359E+02 -0.11148E+01 -0.49587E-01 4266 0.752E-01 0.409E+01
DAV: 35 0.690686626856E+02 0.15893E+00 -0.56973E-02 3852 0.422E-01 0.402E+01
DAV: 36 0.698477179774E+02 0.77906E+00 -0.11052E-01 4302 0.578E-01 0.405E+01
DAV: 37 0.688304128901E+02 -0.10173E+01 -0.30754E-01 4050 0.833E-01 0.414E+01
DAV: 38 0.688722673853E+02 0.41854E-01 -0.79104E-01 4455 0.160E+00 0.432E+01
DAV: 39 0.668341886041E+02 -0.20381E+01 -0.56456E+00 4086 0.214E+00 0.447E+01
DAV: 40 0.681722194136E+02 0.13380E+01 -0.23142E+00 3978 0.203E+00 0.429E+01
DAV: 41 0.762676284344E+02 0.80954E+01 -0.16500E+01 3933 0.412E+00 0.463E+01
DAV: 42 0.809079714113E+02 0.46403E+01 -0.46798E+00 3951 0.285E+00 0.488E+01
DAV: 43 0.806369661310E+02 -0.27101E+00 -0.12695E+00 4095 0.138E+00 0.485E+01