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 0.137358595411E+05 0.13736E+05 -0.72035E+05 9112 0.997E+02 DAV: 2 -0.252604466346E+02 -0.13761E+05 -0.13276E+05 7896 0.412E+02 DAV: 3 -0.719352174858E+03 -0.69409E+03 -0.65971E+03 9944 0.802E+01 DAV: 4 -0.749327340111E+03 -0.29975E+02 -0.28825E+02 9208 0.131E+01 DAV: 5 -0.751061717396E+03 -0.17344E+01 -0.17005E+01 10288 0.269E+00 0.114E+03 DAV: 6 -0.264202497194E+04 -0.18910E+04 -0.11997E+04 10576 0.126E+02 0.331E+02 DAV: 7 -0.693894598740E+05 -0.66747E+05 -0.86512E+05 11184 0.406E+02 0.289E+03 DAV: 8 -0.662776783734E+05 0.31118E+04 -0.49250E+04 10184 0.287E+02 0.427E+03 DAV: 9 -0.345993722258E+05 0.31678E+05 -0.89270E+03 10944 0.128E+02 0.391E+03 DAV: 10 -0.220573881893E+05 0.12542E+05 -0.99456E+03 10060 0.108E+02 0.349E+03 DAV: 11 -0.106207293947E+05 0.11437E+05 -0.10689E+04 9944 0.832E+01 0.264E+03 DAV: 12 -0.265142468914E+04 0.79693E+04 -0.32235E+04 10584 0.137E+02 0.107E+03 DAV: 13 -0.994408206861E+03 0.16570E+04 -0.25435E+04 9728 0.111E+02 0.433E+02 DAV: 14 -0.167538909711E+04 -0.68098E+03 -0.16034E+04 9860 0.955E+01 0.357E+02 DAV: 15 -0.942229921101E+03 0.73316E+03 -0.38466E+03 9968 0.571E+01 0.252E+02 DAV: 16 -0.751915662144E+03 0.19031E+03 -0.81796E+02 9864 0.286E+01 0.224E+02 DAV: 17 -0.723279459301E+03 0.28636E+02 -0.17366E+02 9432 0.164E+01 0.220E+02 DAV: 18 -0.685828084515E+03 0.37451E+02 -0.70740E+01 9408 0.113E+01 0.224E+02 DAV: 19 -0.687350046836E+03 -0.15220E+01 -0.54768E+01 9280 0.103E+01 0.228E+02 DAV: 20 -0.668222889431E+03 0.19127E+02 -0.52380E+01 9336 0.106E+01 0.236E+02 DAV: 21 -0.618295948482E+03 0.49927E+02 -0.58000E+01 9496 0.985E+00 0.203E+02 DAV: 22 -0.609578009627E+03 0.87179E+01 -0.47590E+01 9248 0.752E+00 0.189E+02 DAV: 23 -0.597996998427E+03 0.11581E+02 -0.28329E+01 9576 0.455E+00 0.179E+02 DAV: 24 -0.597024227589E+03 0.97277E+00 -0.39049E+00 9240 0.234E+00 0.179E+02 DAV: 25 -0.590997113946E+03 0.60271E+01 -0.88485E+00 9184 0.328E+00 0.173E+02 DAV: 26 -0.583662559330E+03 0.73346E+01 -0.94794E+00 9384 0.447E+00 0.168E+02 DAV: 27 -0.575235798614E+03 0.84268E+01 -0.96961E+00 9080 0.471E+00 0.154E+02 DAV: 28 -0.572898328516E+03 0.23375E+01 -0.73590E+00 9240 0.409E+00 0.150E+02 DAV: 29 -0.571022648965E+03 0.18757E+01 -0.40592E+00 9224 0.301E+00 0.147E+02 DAV: 30 -0.570408908340E+03 0.61374E+00 -0.67819E-01 9008 0.119E+00 0.149E+02 DAV: 31 -0.570369848056E+03 0.39060E-01 -0.14698E-01 9448 0.625E-01 0.150E+02 DAV: 32 -0.572220667445E+03 -0.18508E+01 -0.33931E+00 9632 0.307E+00 0.155E+02 DAV: 33 -0.571732987246E+03 0.48768E+00 -0.21926E+00 9360 0.220E+00 0.164E+02 DAV: 34 -0.573665020902E+03 -0.19320E+01 -0.13190E+00 9320 0.185E+00 0.171E+02 DAV: 35 -0.575337521508E+03 -0.16725E+01 -0.84887E-01 9520 0.153E+00 0.179E+02 DAV: 36 -0.575457375339E+03 -0.11985E+00 -0.90911E-02 8952 0.356E-01 0.181E+02 DAV: 37 -0.575340846861E+03 0.11653E+00 -0.17525E-02 9488 0.181E-01 0.182E+02 DAV: 38 -0.578068031974E+03 -0.27272E+01 -0.47124E-01 9048 0.105E+00 0.190E+02 DAV: 39 -0.580175435615E+03 -0.21074E+01 -0.39959E-01 9232 0.954E-01 0.202E+02 DAV: 40 -0.580670036886E+03 -0.49460E+00 -0.67947E-02 9728 0.326E-01 0.206E+02 DAV: 41 -0.580605439860E+03 0.64597E-01 -0.34840E-03 8608 0.627E-02 0.206E+02 DAV: 42 -0.580918697877E+03 -0.31326E+00 -0.47124E-03 9432 0.110E-01 0.207E+02 DAV: 43 -0.580377589759E+03 0.54111E+00 -0.61811E-02 9256 0.432E-01 0.203E+02 DAV: 44 -0.579789041171E+03 0.58855E+00 -0.22555E-02 9280 0.214E-01 0.200E+02 DAV: 45 -0.580661291511E+03 -0.87225E+00 -0.29837E-02 8728 0.272E-01 0.204E+02 DAV: 46 -0.578229973716E+03 0.24313E+01 -0.30243E-01 8664 0.710E-01 0.187E+02 DAV: 47 -0.573849915548E+03 0.43801E+01 -0.10009E+00 9152 0.140E+00 0.162E+02 DAV: 48 -0.572174024551E+03 0.16759E+01 -0.33743E-01 9664 0.737E-01 0.151E+02 DAV: 49 -0.571179024793E+03 0.99500E+00 -0.13986E-01 9192 0.550E-01 0.139E+02 DAV: 50 -0.567927368582E+03 0.32517E+01 -0.12776E+00 8992 0.166E+00 0.106E+02 DAV: 51 -0.567646805595E+03 0.28056E+00 -0.21496E+01 9120 0.698E+00 0.216E+01 DAV: 52 -0.565682524144E+03 0.19643E+01 -0.28919E+00 8816 0.206E+00 0.195E+01 DAV: 53 -0.565433694490E+03 0.24883E+00 -0.26305E-01 9608 0.543E-01 0.181E+01 DAV: 54 -0.564272759419E+03 0.11609E+01 -0.21876E-01 9144 0.630E-01 0.157E+01 DAV: 55 -0.564129385377E+03 0.14337E+00 -0.71992E-01 9288 0.109E+00 0.110E+01 DAV: 56 -0.564165433508E+03 -0.36048E-01 -0.29932E+00 9088 0.183E+00 0.582E+00 DAV: 57 -0.563944284949E+03 0.22115E+00 -0.22881E-01 9072 0.749E-01 0.496E+00 DAV: 58 -0.563752316117E+03 0.19197E+00 -0.11204E-01 9248 0.594E-01 0.456E+00 DAV: 59 -0.563589177457E+03 0.16314E+00 -0.16439E-01 9280 0.571E-01 0.341E+00 DAV: 60 -0.563577301260E+03 0.11876E-01 -0.18406E-01 9272 0.433E-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= -.56357730E+03 E0= -.56353630E+03 d E =-.123004E+00