Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80
Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80
Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 groups
using from now: INCAR
*******************************************************************************
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.
*******************************************************************************
vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
POSCAR found : 2 types and 109 ions
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 CUDA streams...
creating 32 CUFFT plans with grid size 112 x 36 x 36...
creating 32 CUFFT plans with grid size 112 x 36 x 36...
creating 32 CUFFT plans with grid size 112 x 36 x 36...
creating 32 CUFFT plans with grid size 112 x 36 x 36...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.131619581595E+05 0.13162E+05 -0.71035E+05 9040 0.993E+02
DAV: 2 -0.419303234827E+03 -0.13581E+05 -0.13086E+05 7880 0.406E+02
DAV: 3 -0.110448072466E+04 -0.68518E+03 -0.65157E+03 10008 0.779E+01
DAV: 4 -0.113525978777E+04 -0.30779E+02 -0.29510E+02 9232 0.128E+01
DAV: 5 -0.113712942285E+04 -0.18696E+01 -0.18289E+01 10280 0.263E+00 0.324E+02
DAV: 6 -0.209193521444E+04 -0.95481E+03 -0.47738E+03 10960 0.824E+01 0.253E+02
DAV: 7 -0.734333875387E+04 -0.52514E+04 -0.89873E+04 9664 0.138E+02 0.364E+02
DAV: 8 -0.644833400090E+04 0.89500E+03 -0.20685E+04 10000 0.147E+02 0.398E+02
DAV: 9 -0.324943762026E+04 0.31989E+04 -0.46280E+03 10368 0.844E+01 0.304E+02
DAV: 10 -0.219149050433E+04 0.10579E+04 -0.27967E+03 9688 0.466E+01 0.225E+02
DAV: 11 -0.185276237713E+04 0.33873E+03 -0.65450E+03 10256 0.646E+01 0.167E+02
DAV: 12 -0.119811397156E+04 0.65465E+03 -0.19604E+03 10536 0.427E+01 0.108E+02
DAV: 13 -0.108753815289E+04 0.11058E+03 -0.70007E+02 10048 0.243E+01 0.862E+01
DAV: 14 -0.108775992204E+04 -0.22177E+00 -0.11067E+02 9608 0.103E+01 0.790E+01
DAV: 15 -0.108356375712E+04 0.41962E+01 -0.93109E+00 9336 0.327E+00 0.759E+01
DAV: 16 -0.108455424005E+04 -0.99048E+00 -0.71486E-01 9856 0.695E-01 0.766E+01
DAV: 17 -0.108624923702E+04 -0.16950E+01 -0.19626E-01 9216 0.563E-01 0.769E+01
DAV: 18 -0.108620914750E+04 0.40090E-01 -0.13506E+00 9256 0.174E+00 0.756E+01
DAV: 19 -0.106421424125E+04 0.21995E+02 -0.15144E+01 9088 0.461E+00 0.654E+01
DAV: 20 -0.105430188348E+04 0.99124E+01 -0.30330E+00 9352 0.204E+00 0.601E+01
DAV: 21 -0.104911979726E+04 0.51821E+01 -0.54281E+00 8976 0.171E+00 0.546E+01
DAV: 22 -0.104825926404E+04 0.86053E+00 -0.67317E-01 9880 0.788E-01 0.550E+01
DAV: 23 -0.104174017735E+04 0.65191E+01 -0.73236E+00 9336 0.221E+00 0.492E+01
DAV: 24 -0.104074782079E+04 0.99236E+00 -0.30983E+00 9148 0.163E+00 0.474E+01
DAV: 25 -0.103569867710E+04 0.50491E+01 -0.56472E+00 9352 0.339E+00 0.393E+01
DAV: 26 -0.103353624618E+04 0.21624E+01 -0.68915E+00 9056 0.368E+00 0.277E+01
DAV: 27 -0.103057901227E+04 0.29572E+01 -0.78641E+00 9312 0.401E+00 0.179E+01
DAV: 28 -0.103239870113E+04 -0.18197E+01 -0.55571E+00 9456 0.316E+00 0.176E+01
DAV: 29 -0.103525423739E+04 -0.28555E+01 -0.13783E+00 9800 0.160E+00 0.198E+01
DAV: 30 -0.103620190303E+04 -0.94767E+00 -0.55912E-01 9192 0.110E+00 0.187E+01
DAV: 31 -0.103593305963E+04 0.26884E+00 -0.30149E+00 9040 0.215E+00 0.125E+01
DAV: 32 -0.103693300630E+04 -0.99995E+00 -0.22026E+00 9120 0.194E+00 0.830E+00
DAV: 33 -0.103672331322E+04 0.20969E+00 -0.40422E-01 9448 0.890E-01 0.793E+00
DAV: 34 -0.103609521911E+04 0.62809E+00 -0.86507E-02 9304 0.367E-01 0.802E+00
DAV: 35 -0.103412658802E+04 0.19686E+01 -0.27708E-01 9096 0.775E-01 0.737E+00
DAV: 36 -0.103221670858E+04 0.19099E+01 -0.31948E-01 9208 0.715E-01 0.627E+00
DAV: 37 -0.103144353678E+04 0.77317E+00 -0.13236E-01 9480 0.512E-01 0.578E+00
DAV: 38 -0.103108429904E+04 0.35924E+00 -0.42625E-02 9208 0.276E-01 0.528E+00
DAV: 39 -0.103085810308E+04 0.22620E+00 -0.44903E-02 9056 0.345E-01 0.477E+00
DAV: 40 -0.103039996366E+04 0.45814E+00 -0.25563E-02 9464 0.238E-01 0.453E+00
DAV: 41 -0.102974053786E+04 0.65943E+00 -0.30321E-02 9656 0.251E-01 0.433E+00
DAV: 42 -0.102886565533E+04 0.87488E+00 -0.42405E-02 9424 0.205E-01 0.415E+00
DAV: 43 -0.102796938220E+04 0.89627E+00 -0.52833E-02 9576 0.209E-01 0.392E+00
DAV: 44 -0.102756413669E+04 0.40525E+00 -0.14569E-02 9264 0.976E-02 0.384E+00
DAV: 45 -0.102775744947E+04 -0.19331E+00 -0.30157E-03 8664 0.476E-02 0.391E+00
DAV: 46 -0.102819697580E+04 -0.43953E+00 -0.12047E-02 9144 0.777E-02 0.408E+00
DAV: 47 -0.102793547126E+04 0.26150E+00 -0.30940E-03 8384 0.372E-02 0.399E+00
DAV: 48 -0.102670438030E+04 0.12311E+01 -0.88531E-02 8968 0.172E-01 0.346E+00
DAV: 49 -0.102669773042E+04 0.66499E-02 -0.76303E-03 9096 0.382E-02 0.345E+00
DAV: 50 -0.102683048076E+04 -0.13275E+00 -0.21439E-03 8248 0.235E-02 0.352E+00
DAV: 51 -0.102580492217E+04 0.10256E+01 -0.18784E-01 9016 0.260E-01 0.263E+00
DAV: 52 -0.102567073317E+04 0.13419E+00 -0.12585E-02 9120 0.895E-02 0.237E+00
DAV: 53 -0.102568748946E+04 -0.16756E-01 -0.45126E-01 8792 0.907E-02 0.252E+00
DAV: 54 -0.102561661898E+04 0.70870E-01 -0.27125E-01 8472 0.533E-02 0.179E+00
DAV: 55 -0.102570194052E+04 -0.85322E-01 -0.26132E-01 8832 0.724E-02 0.266E+00
DAV: 56 -0.102726884073E+04 -0.15669E+01 -0.33028E+00 8824 0.216E-01 0.631E+00
DAV: 57 -0.102718951241E+04 0.79328E-01 -0.19794E-02 8512 0.898E-02 0.621E+00
DAV: 58 -0.102625150380E+04 0.93801E+00 -0.42279E-02 8536 0.106E-01 0.553E+00
DAV: 59 -0.102577049260E+04 0.48101E+00 -0.24929E-01 9088 0.887E-02 0.332E+00
DAV: 60 -0.102572904613E+04 0.41446E-01 -0.22464E+00 8736 0.142E-01
-----------------------------------------------------------------------------
| |
| 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 electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
1 F= -.10257290E+04 E0= -.10257460E+04 d E =0.510113E-01