Using device 0 (rank 0, local rank 0, local size 2) : Tesla P100-PCIE-16GB
Using device 1 (rank 1, local rank 1, local size 2) : Tesla P100-PCIE-16GB
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on 1 cores, 2 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 N H C SiO
POSCAR found : 5 types and 36 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
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 CUFFT plans with grid size 80 x 80 x 98...
creating 32 CUFFT plans with grid size 80 x 80 x 98...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.571948244255E+03 0.57195E+03 -0.18321E+04 2776 0.531E+02
DAV: 2 0.170109926482E+03 -0.40184E+03 -0.37879E+03 4304 0.113E+02
DAV: 3 -0.313785825376E+02 -0.20149E+03 -0.18255E+03 3968 0.704E+01
DAV: 4 -0.547026376311E+02 -0.23324E+02 -0.21771E+02 3016 0.271E+01
DAV: 5 -0.554009455844E+02 -0.69831E+00 -0.68588E+00 3312 0.526E+00 0.725E+01
DAV: 6 -0.114254372491E+03 -0.58853E+02 -0.29172E+02 3152 0.362E+01 0.826E+01
DAV: 7 -0.190255467836E+02 0.95229E+02 -0.95400E+01 3104 0.261E+01 0.427E+01
DAV: 8 0.960505554704E+01 0.28631E+02 -0.66060E+01 2856 0.138E+01 0.317E+01
DAV: 9 0.926834351866E+01 -0.33671E+00 -0.17467E+01 2784 0.695E+00 0.324E+01
DAV: 10 0.911397825579E+01 -0.15437E+00 -0.36921E+00 3136 0.261E+00 0.285E+01
DAV: 11 0.891202356692E+01 -0.20195E+00 -0.11003E-01 3040 0.103E+00 0.282E+01
DAV: 12 0.887792265991E+01 -0.34101E-01 -0.95743E-03 3472 0.224E-01 0.284E+01
DAV: 13 0.820920428326E+01 -0.66872E+00 -0.21279E+00 3168 0.571E-01 0.321E+01
DAV: 14 0.793861390142E+01 -0.27059E+00 -0.76704E-01 2904 0.716E-01 0.290E+01
DAV: 15 0.727124930614E+01 -0.66736E+00 -0.10645E+00 2984 0.115E+00 0.280E+01
DAV: 16 0.734671155080E+01 0.75462E-01 -0.51764E-02 2688 0.596E-01 0.281E+01
DAV: 17 0.722598028627E+01 -0.12073E+00 -0.59389E-02 3208 0.311E-01 0.275E+01
DAV: 18 0.711440800683E+01 -0.11157E+00 -0.39117E-01 2904 0.611E-01 0.291E+01
DAV: 19 0.742667301796E+01 0.31227E+00 -0.20609E-02 2776 0.446E-01 0.294E+01
DAV: 20 0.732963980658E+01 -0.97033E-01 -0.36358E-02 3072 0.339E-01 0.287E+01
DAV: 21 0.660514544406E+01 -0.72449E+00 -0.32031E-01 3008 0.607E-01 0.290E+01
DAV: 22 0.645131049578E+01 -0.15383E+00 -0.94158E-02 2912 0.487E-01 0.296E+01
DAV: 23 0.650647206720E+01 0.55162E-01 -0.35783E-03 2824 0.185E-01 0.296E+01
DAV: 24 0.645890248324E+01 -0.47570E-01 -0.11304E-03 3064 0.793E-02 0.296E+01
DAV: 25 0.638526737567E+01 -0.73635E-01 -0.14619E-03 2848 0.943E-02 0.296E+01