Using device 0 (rank 0, local rank 0, 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 1 (rank 1, local rank 1, 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 0.849133625328E+05 0.84913E+05 -0.72890E+05 10364 0.103E+03 DAV: 2 0.709572149269E+05 -0.13956E+05 -0.13487E+05 7824 0.421E+02 DAV: 3 0.701921840744E+05 -0.76503E+03 -0.72229E+03 10176 0.868E+01 DAV: 4 0.701527137687E+05 -0.39470E+02 -0.37467E+02 9008 0.148E+01 DAV: 5 0.701500837406E+05 -0.26300E+01 -0.25723E+01 10736 0.321E+00 0.220E+03 DAV: 6 0.696464115449E+05 -0.50367E+03 -0.39304E+03 11112 0.840E+01 0.609E+02 DAV: 7 0.178178233864E+05 -0.51829E+05 -0.54043E+05 11124 0.519E+02 0.283E+03 DAV: 8 0.310031629318E+05 0.13185E+05 -0.42862E+04 9632 0.254E+02 0.328E+03 DAV: 9 0.310213323293E+05 0.18169E+02 -0.70760E+03 11208 0.870E+01 0.365E+03 DAV: 10 0.338286823879E+05 0.28074E+04 -0.12448E+03 13464 0.334E+01 0.367E+03 DAV: 11 0.571152093961E+05 0.23287E+05 -0.24371E+03 9592 0.846E+01 0.228E+03 DAV: 12 0.736822624565E+05 0.16567E+05 -0.44845E+04 10016 0.154E+02 0.157E+03 DAV: 13 0.731006253958E+05 -0.58164E+03 -0.36803E+04 9000 0.158E+02 0.100E+03 DAV: 14 0.699856207450E+05 -0.31150E+04 -0.47624E+04 9736 0.139E+02 0.349E+02 DAV: 15 0.684091127873E+05 -0.15765E+04 -0.20427E+04 9964 0.888E+01 0.507E+02 DAV: 16 0.670632611244E+05 -0.13459E+04 -0.59789E+03 9292 0.631E+01 0.673E+02 DAV: 17 0.668211611189E+05 -0.24210E+03 -0.10808E+03 8568 0.181E+01 0.714E+02 DAV: 18 0.670168637253E+05 0.19570E+03 -0.91173E+01 8848 0.150E+01 0.677E+02 DAV: 19 0.671222883523E+05 0.10542E+03 -0.35615E+01 8700 0.727E+00 0.615E+02 DAV: 20 0.678286084575E+05 0.70632E+03 -0.24607E+02 8576 0.239E+01 0.585E+02 DAV: 21 0.683506040777E+05 0.52200E+03 -0.91368E+01 9128 0.977E+00 0.550E+02 DAV: 22 0.686934013019E+05 0.34280E+03 -0.77246E+01 9016 0.101E+01 0.539E+02 DAV: 23 0.692123084579E+05 0.51891E+03 -0.71032E+01 9112 0.108E+01 0.461E+02 DAV: 24 0.696331247190E+05 0.42082E+03 -0.16073E+02 8528 0.150E+01 0.416E+02 DAV: 25 0.695590967945E+05 -0.74028E+02 -0.12500E+02 9088 0.129E+01 0.423E+02 DAV: 26 0.697704972678E+05 0.21140E+03 -0.32175E+01 8712 0.102E+01 0.431E+02 DAV: 27 0.699316361619E+05 0.16114E+03 -0.40288E+01 8968 0.112E+01 0.392E+02 DAV: 28 0.700288769620E+05 0.97241E+02 -0.37802E+01 9040 0.128E+01 0.398E+02 DAV: 29 0.701028893153E+05 0.74012E+02 -0.31372E+01 9208 0.981E+00 0.381E+02 DAV: 30 0.700974699957E+05 -0.54193E+01 -0.46634E+01 8448 0.874E+00 0.384E+02 DAV: 31 0.702217955368E+05 0.12433E+03 -0.50517E+01 9464 0.113E+01 0.354E+02 DAV: 32 0.702642244160E+05 0.42429E+02 -0.39260E+01 9696 0.108E+01 0.340E+02 DAV: 33 0.702629981217E+05 -0.12263E+01 -0.18922E+01 9504 0.447E+00 0.338E+02 DAV: 34 0.702539723293E+05 -0.90258E+01 -0.39984E+00 9704 0.236E+00 0.343E+02 DAV: 35 0.702530811395E+05 -0.89119E+00 -0.87135E+00 9752 0.506E+00 0.335E+02 DAV: 36 0.702503331100E+05 -0.27480E+01 -0.45184E+01 9088 0.827E+00 0.315E+02 DAV: 37 0.702606386208E+05 0.10306E+02 -0.15705E+01 9712 0.556E+00 0.302E+02 DAV: 38 0.702597021526E+05 -0.93647E+00 -0.33704E+01 9848 0.976E+00 0.276E+02 DAV: 39 0.702829464404E+05 0.23244E+02 -0.70440E+01 10144 0.152E+01 0.243E+02 DAV: 40 0.702778403750E+05 -0.51061E+01 -0.45734E+01 9968 0.104E+01 0.257E+02 DAV: 41 0.702801103532E+05 0.22700E+01 -0.72592E+00 9552 0.382E+00 0.249E+02 DAV: 42 0.702769120908E+05 -0.31983E+01 -0.26310E+01 9400 0.859E+00 0.221E+02 DAV: 43 0.702743402715E+05 -0.25718E+01 -0.52873E+01 10344 0.129E+01 0.178E+02 DAV: 44 0.702858612784E+05 0.11521E+02 -0.95701E+00 9680 0.359E+00 0.171E+02 DAV: 45 0.703019256363E+05 0.16064E+02 -0.20006E+01 9192 0.618E+00 0.168E+02 DAV: 46 0.703073779171E+05 0.54523E+01 -0.17515E+01 9800 0.612E+00 0.157E+02 DAV: 47 0.703064053954E+05 -0.97252E+00 -0.88439E+00 10232 0.487E+00 0.156E+02 DAV: 48 0.703093544936E+05 0.29491E+01 -0.61697E+00 9632 0.399E+00 0.154E+02 DAV: 49 0.703137557135E+05 0.44012E+01 -0.19074E+00 9640 0.177E+00 0.152E+02 DAV: 50 0.703150073837E+05 0.12517E+01 -0.62644E-01 9784 0.702E-01 0.150E+02 DAV: 51 0.702930178088E+05 -0.21990E+02 -0.72347E+01 9960 0.156E+01 0.169E+02 DAV: 52 0.702919785288E+05 -0.10393E+01 -0.10260E+01 9144 0.286E+00 0.174E+02 DAV: 53 0.702857223594E+05 -0.62562E+01 -0.26901E+00 9976 0.232E+00 0.179E+02 DAV: 54 0.702781246591E+05 -0.75977E+01 -0.24284E+00 9400 0.265E+00 0.184E+02 DAV: 55 0.702773338405E+05 -0.79082E+00 -0.29235E+00 9352 0.276E+00 0.177E+02 DAV: 56 0.702600186153E+05 -0.17315E+02 -0.60529E+01 8848 0.154E+01 0.165E+02 DAV: 57 0.702560120921E+05 -0.40065E+01 -0.25683E+01 9748 0.778E+00 0.170E+02 DAV: 58 0.702726644462E+05 0.16652E+02 -0.98659E+00 8856 0.480E+00 0.166E+02 DAV: 59 0.702882238660E+05 0.15559E+02 -0.80564E+00 9568 0.425E+00 0.167E+02 DAV: 60 0.703035280158E+05 0.15304E+02 -0.84265E+00 9160 0.457E+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= 0.70303528E+05 E0= 0.70303538E+05 d E =-.303383E-01