Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80 Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80 Using device 2 (rank 2, local rank 2, 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 0.191261169925E+05 0.19126E+05 -0.71071E+05 9176 0.107E+03 DAV: 2 0.520010624005E+04 -0.13926E+05 -0.13393E+05 8000 0.412E+02 DAV: 3 0.442520382516E+04 -0.77490E+03 -0.73276E+03 10084 0.834E+01 DAV: 4 0.438730253461E+04 -0.37901E+02 -0.36303E+02 9176 0.134E+01 DAV: 5 0.438491878628E+04 -0.23837E+01 -0.23393E+01 10192 0.262E+00 0.312E+03 DAV: 6 0.409595232490E+04 -0.28897E+03 -0.21415E+03 10912 0.675E+01 0.158E+03 DAV: 7 -0.663221962120E+05 -0.70418E+05 -0.77930E+05 11264 0.654E+02 0.197E+03 DAV: 8 -0.281482735006E+05 0.38174E+05 -0.36619E+04 10400 0.292E+02 0.203E+03 DAV: 9 -0.260815217207E+05 0.20668E+04 -0.88120E+03 10232 0.969E+01 0.181E+03 DAV: 10 -0.103526882698E+05 0.15729E+05 -0.59142E+03 9800 0.109E+02 0.121E+03 DAV: 11 0.561835838086E+04 0.15971E+05 -0.81703E+04 11960 0.168E+02 0.276E+02 DAV: 12 -0.596639960038E+03 -0.62150E+04 -0.93881E+04 10912 0.201E+02 0.904E+02 DAV: 13 -0.256545798531E+03 0.34009E+03 -0.86031E+03 9000 0.876E+01 0.103E+03 DAV: 14 -0.564945626160E+03 -0.30840E+03 -0.89514E+02 9152 0.231E+01 0.113E+03 DAV: 15 -0.148162380959E+04 -0.91668E+03 -0.37091E+02 8864 0.191E+01 0.126E+03 DAV: 16 0.991617217583E+03 0.24732E+04 -0.12363E+03 9360 0.245E+01 0.834E+02 DAV: 17 0.334942161869E+04 0.23578E+04 -0.47000E+03 9828 0.345E+01 0.290E+02 DAV: 18 0.414108145698E+04 0.79166E+03 -0.46610E+03 9460 0.604E+01 0.261E+02 DAV: 19 0.345295020080E+04 -0.68813E+03 -0.57546E+03 10136 0.539E+01 0.302E+02 DAV: 20 0.339394134328E+04 -0.59009E+02 -0.17791E+03 9088 0.217E+01 0.326E+02 DAV: 21 0.341041581775E+04 0.16474E+02 -0.13938E+02 9192 0.930E+00 0.328E+02 DAV: 22 0.342221933562E+04 0.11804E+02 -0.18574E+01 8952 0.596E+00 0.331E+02 DAV: 23 0.341907089977E+04 -0.31484E+01 -0.18360E+00 9248 0.154E+00 0.332E+02 DAV: 24 0.338516827519E+04 -0.33903E+02 -0.27286E+00 8688 0.287E+00 0.334E+02 DAV: 25 0.334720122868E+04 -0.37967E+02 -0.72171E+00 8728 0.483E+00 0.337E+02 DAV: 26 0.325011068142E+04 -0.97091E+02 -0.48912E+01 8800 0.125E+01 0.345E+02 DAV: 27 0.313696994696E+04 -0.11314E+03 -0.18644E+01 9720 0.645E+00 0.355E+02 DAV: 28 0.324514220438E+04 0.10817E+03 -0.73892E+01 8248 0.141E+01 0.350E+02 DAV: 29 0.349266156408E+04 0.24752E+03 -0.13071E+02 8744 0.181E+01 0.347E+02 DAV: 30 0.374672271152E+04 0.25406E+03 -0.97116E+01 9368 0.148E+01 0.355E+02 DAV: 31 0.393811565428E+04 0.19139E+03 -0.19758E+02 9128 0.263E+01 0.401E+02 DAV: 32 0.393082683405E+04 -0.72888E+01 -0.32973E+01 9256 0.506E+00 0.397E+02 DAV: 33 0.393069410945E+04 -0.13272E+00 -0.18969E+00 9848 0.152E+00 0.394E+02 DAV: 34 0.395446316028E+04 0.23769E+02 -0.76875E+00 8864 0.457E+00 0.386E+02 DAV: 35 0.400572306484E+04 0.51260E+02 -0.23548E+01 9144 0.951E+00 0.401E+02 DAV: 36 0.410006040549E+04 0.94337E+02 -0.25611E+02 9408 0.270E+01 0.501E+02 DAV: 37 0.409088743231E+04 -0.91730E+01 -0.13432E+02 9480 0.153E+01 0.546E+02 DAV: 38 0.411514877276E+04 0.24261E+02 -0.21498E+01 9240 0.582E+00 0.534E+02 DAV: 39 0.417766825026E+04 0.62519E+02 -0.28470E+01 9024 0.766E+00 0.512E+02 DAV: 40 0.419341415183E+04 0.15746E+02 -0.14925E+02 9392 0.146E+01 0.500E+02 DAV: 41 0.427758991745E+04 0.84176E+02 -0.65916E+01 9408 0.107E+01 0.484E+02 DAV: 42 0.427755420840E+04 -0.35709E-01 -0.26584E+01 9392 0.588E+00 0.483E+02 DAV: 43 0.434722315419E+04 0.69669E+02 -0.35203E+01 9128 0.737E+00 0.454E+02 DAV: 44 0.437427898124E+04 0.27056E+02 -0.25265E+01 9472 0.650E+00 0.428E+02 DAV: 45 0.439538409251E+04 0.21105E+02 -0.14205E+01 9688 0.445E+00 0.415E+02 DAV: 46 0.440220216441E+04 0.68181E+01 -0.40925E+00 9184 0.237E+00 0.416E+02 DAV: 47 0.440930454937E+04 0.71024E+01 -0.16746E+01 9232 0.530E+00 0.420E+02 DAV: 48 0.444825882091E+04 0.38954E+02 -0.26114E+01 9568 0.689E+00 0.394E+02 DAV: 49 0.446018443369E+04 0.11926E+02 -0.43313E+00 9400 0.241E+00 0.384E+02 DAV: 50 0.446283727487E+04 0.26528E+01 -0.46542E-01 9856 0.698E-01 0.382E+02 DAV: 51 0.412764569430E+04 -0.33519E+03 -0.39625E+02 9600 0.328E+01 0.429E+02 DAV: 52 0.417437479709E+04 0.46729E+02 -0.14766E+02 9776 0.951E+00 0.454E+02 DAV: 53 0.417743744267E+04 0.30626E+01 -0.11232E+01 9456 0.312E+00 0.458E+02 DAV: 54 0.418006626944E+04 0.26288E+01 -0.15298E+00 9960 0.108E+00 0.461E+02 DAV: 55 0.418287088718E+04 0.28046E+01 -0.45336E+01 9240 0.107E+01 0.504E+02 DAV: 56 0.439939202936E+04 0.21652E+03 -0.56441E+02 9032 0.316E+01 0.286E+02 DAV: 57 0.452647244689E+04 0.12708E+03 -0.14708E+02 9728 0.173E+01 0.282E+02 DAV: 58 0.455550711088E+04 0.29035E+02 -0.44017E+01 9944 0.765E+00 0.278E+02 DAV: 59 0.455932464761E+04 0.38175E+01 -0.19379E+01 10080 0.599E+00 0.279E+02 DAV: 60 0.456583956104E+04 0.65149E+01 -0.15419E+01 9968 0.670E+00 ----------------------------------------------------------------------------- | | | 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= 0.45658396E+04 E0= 0.45658241E+04 d E =0.463756E-01