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 0 (rank 0, local rank 0, 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 ******************************************************************************* 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 SiO H POSCAR found : 3 types and 35 ions NWRITE = 1 NWRITE = 1 NWRITE = 1 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 CUDA streams... creating 32 CUDA streams... creating 32 CUFFT plans with grid size 54 x 96 x 40... creating 32 CUFFT plans with grid size 54 x 96 x 40... creating 32 CUFFT plans with grid size 54 x 96 x 40... creating 32 CUFFT plans with grid size 54 x 96 x 40... FFT: planning ... WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.155144510457E+04 0.15514E+04 -0.38594E+04 1408 0.923E+02 DAV: 2 0.826951568135E+03 -0.72449E+03 -0.69560E+03 2192 0.190E+02 DAV: 3 0.633681102504E+03 -0.19327E+03 -0.18665E+03 2624 0.821E+01 DAV: 4 0.606715165267E+03 -0.26966E+02 -0.26375E+02 2136 0.329E+01 DAV: 5 0.605544069881E+03 -0.11711E+01 -0.11620E+01 2096 0.818E+00 0.261E+03 DAV: 6 0.670697917881E+03 0.65154E+02 -0.16065E+03 2472 0.905E+01 0.435E+02 DAV: 7 0.689783539091E+03 0.19086E+02 -0.75271E+02 2288 0.508E+01 0.670E+02 DAV: 8 0.613485798891E+03 -0.76298E+02 -0.24620E+03 2528 0.708E+01 0.305E+02 DAV: 9 0.764886958751E+03 0.15140E+03 -0.67667E+02 2136 0.614E+01 0.220E+02 DAV: 10 0.741536265494E+03 -0.23351E+02 -0.20636E+02 2056 0.269E+01 0.409E+02 DAV: 11 0.735214839505E+03 -0.63214E+01 -0.27284E+01 2352 0.109E+01 0.592E+02 DAV: 12 0.731882678293E+03 -0.33322E+01 -0.85547E+00 2104 0.591E+00 0.725E+02 DAV: 13 0.735330562412E+03 0.34479E+01 -0.63793E+00 2136 0.383E+00 0.702E+02 DAV: 14 0.741589356906E+03 0.62588E+01 -0.41106E+01 2016 0.892E+00 0.605E+02 DAV: 15 0.702065760069E+03 -0.39524E+02 -0.63759E+01 2032 0.156E+01 0.864E+02 DAV: 16 0.691481653240E+03 -0.10584E+02 -0.88963E+01 2008 0.147E+01 0.115E+03 DAV: 17 0.694715803354E+03 0.32342E+01 -0.92100E+00 1832 0.671E+00 0.115E+03 DAV: 18 0.660563754030E+03 -0.34152E+02 -0.55361E+01 1928 0.123E+01 0.134E+03 DAV: 19 0.658462421068E+03 -0.21013E+01 -0.59946E+00 1920 0.498E+00 0.136E+03 DAV: 20 0.645947321504E+03 -0.12515E+02 -0.12863E+01 1968 0.971E+00 0.146E+03 DAV: 21 0.652301222492E+03 0.63539E+01 -0.29110E+01 1936 0.977E+00 0.150E+03 DAV: 22 0.654681106645E+03 0.23799E+01 -0.43437E+00 2192 0.464E+00 0.151E+03 DAV: 23 0.653388689901E+03 -0.12924E+01 -0.53977E-01 1976 0.166E+00 0.152E+03 DAV: 24 0.649927175221E+03 -0.34615E+01 -0.34287E+00 1848 0.484E+00 0.152E+03 DAV: 25 0.663515030127E+03 0.13588E+02 -0.13846E+01 2032 0.651E+00 0.146E+03 DAV: 26 0.676840255301E+03 0.13325E+02 -0.17697E+01 2136 0.752E+00 0.134E+03 DAV: 27 0.700424152558E+03 0.23584E+02 -0.11333E+01 2128 0.727E+00 0.120E+03 DAV: 28 0.710838590689E+03 0.10414E+02 -0.59926E+00 2168 0.547E+00 0.112E+03 DAV: 29 0.717215746370E+03 0.63772E+01 -0.25051E+00 2168 0.327E+00 0.107E+03 DAV: 30 0.720923602437E+03 0.37079E+01 -0.32078E+00 1984 0.395E+00 0.103E+03 DAV: 31 0.736395065954E+03 0.15471E+02 -0.93821E+00 2016 0.641E+00 0.911E+02 DAV: 32 0.736671089090E+03 0.27602E+00 -0.15900E+00 2072 0.292E+00 0.883E+02 DAV: 33 0.736496698073E+03 -0.17439E+00 -0.12036E-01 1984 0.977E-01 0.883E+02 DAV: 34 0.736038957980E+03 -0.45774E+00 -0.17255E+00 1720 0.347E+00 0.915E+02 DAV: 35 0.737636753450E+03 0.15978E+01 -0.41562E-01 1672 0.181E+00 0.905E+02 DAV: 36 0.739579296915E+03 0.19425E+01 -0.22852E+00 1872 0.358E+00 0.893E+02 DAV: 37 0.762387706584E+03 0.22808E+02 -0.63573E+01 1552 0.177E+01 0.753E+02 DAV: 38 0.770482040526E+03 0.80943E+01 -0.13994E+01 2048 0.888E+00 0.603E+02 DAV: 39 0.766569935635E+03 -0.39121E+01 -0.37707E+00 1944 0.488E+00 0.557E+02 DAV: 40 0.765631907708E+03 -0.93803E+00 -0.47387E-01 2200 0.160E+00 0.553E+02 DAV: 41 0.765470172535E+03 -0.16174E+00 -0.29066E-02 2192 0.436E-01 0.555E+02 DAV: 42 0.765126700505E+03 -0.34347E+00 -0.59850E-02 1896 0.634E-01 0.557E+02 DAV: 43 0.766001354642E+03 0.87465E+00 -0.24138E-01 1864 0.122E+00 0.546E+02 DAV: 44 0.763761034584E+03 -0.22403E+01 -0.14322E+00 1752 0.291E+00 0.568E+02 DAV: 45 0.764479284101E+03 0.71825E+00 -0.99815E-01 1976 0.229E+00 0.588E+02 DAV: 46 0.766264848265E+03 0.17856E+01 -0.37287E+00 1912 0.480E+00 0.521E+02 DAV: 47 0.764569713220E+03 -0.16951E+01 -0.22085E+00 2008 0.352E+00 0.488E+02 DAV: 48 0.763035217957E+03 -0.15345E+01 -0.57000E-01 1848 0.186E+00 0.495E+02 DAV: 49 0.762249214041E+03 -0.78600E+00 -0.36835E-01 1640 0.134E+00 0.496E+02 DAV: 50 0.762517416026E+03 0.26820E+00 -0.21166E+00 1768 0.309E+00 0.474E+02 DAV: 51 0.791052406204E+03 0.28535E+02 -0.12204E+02 1584 0.279E+01 0.229E+02 DAV: 52 0.780735631435E+03 -0.10317E+02 -0.22041E+01 1792 0.115E+01 0.220E+02 DAV: 53 0.779943414758E+03 -0.79222E+00 -0.63538E+00 1952 0.561E+00 0.209E+02 DAV: 54 0.779084916019E+03 -0.85850E+00 -0.50556E+00 1648 0.432E+00 0.204E+02 DAV: 55 0.776361700323E+03 -0.27232E+01 -0.49882E+00 1840 0.491E+00 0.184E+02 DAV: 56 0.790590413888E+03 0.14229E+02 -0.16598E+01 1552 0.112E+01 0.239E+02 DAV: 57 0.788349539521E+03 -0.22409E+01 -0.21138E+00 2120 0.335E+00 0.250E+02 DAV: 58 0.785897226100E+03 -0.24523E+01 -0.74492E-01 1664 0.218E+00 0.242E+02 DAV: 59 0.784780155609E+03 -0.11171E+01 -0.15570E+00 1744 0.280E+00 0.233E+02 DAV: 60 0.785326289966E+03 0.54613E+00 -0.26705E-01 1680 0.151E+00 0.236E+02 DAV: 61 0.781105190734E+03 -0.42211E+01 -0.63706E+01 1592 0.160E+01 0.182E+02 DAV: 62 0.780636025290E+03 -0.46917E+00 -0.15085E+01 2232 0.839E+00 0.178E+02 DAV: 63 0.780411386213E+03 -0.22464E+00 -0.25494E+00 2296 0.371E+00 0.202E+02 DAV: 64 0.780454416002E+03 0.43030E-01 -0.21753E-01 2256 0.108E+00 0.205E+02 DAV: 65 0.779152610157E+03 -0.13018E+01 -0.31836E-01 1856 0.149E+00 0.210E+02 DAV: 66 0.756561359144E+03 -0.22591E+02 -0.51743E+01 1704 0.160E+01 0.226E+02 DAV: 67 0.754430436103E+03 -0.21309E+01 -0.16926E+01 1968 0.866E+00 0.226E+02 DAV: 68 0.754910179433E+03 0.47974E+00 -0.11383E+01 1832 0.733E+00 0.237E+02 DAV: 69 0.753972479951E+03 -0.93770E+00 -0.21818E+00 2064 0.333E+00 0.235E+02 DAV: 70 0.753500454866E+03 -0.47203E+00 -0.18341E+00 1896 0.323E+00 0.226E+02 DAV: 71 0.755260835362E+03 0.17604E+01 -0.22919E+01 1648 0.108E+01 0.224E+02 DAV: 72 0.754894655949E+03 -0.36618E+00 -0.41863E+00 2056 0.419E+00 0.220E+02 DAV: 73 0.755950282127E+03 0.10556E+01 -0.55805E+00 1792 0.604E+00 0.191E+02 DAV: 74 0.759340359135E+03 0.33901E+01 -0.23256E+01 1704 0.104E+01 0.200E+02 DAV: 75 0.763812732377E+03 0.44724E+01 -0.10807E+01 2144 0.701E+00 0.232E+02 DAV: 76 0.757089515439E+03 -0.67232E+01 -0.28478E+01 1640 0.122E+01 0.245E+02 DAV: 77 0.756876157145E+03 -0.21336E+00 -0.43830E+00 2152 0.453E+00 0.269E+02 DAV: 78 0.757802829689E+03 0.92667E+00 -0.12454E+00 1928 0.267E+00 0.265E+02 DAV: 79 0.757583535156E+03 -0.21929E+00 -0.25648E-01 1856 0.135E+00 0.269E+02 DAV: 80 0.757574779146E+03 -0.87560E-02 -0.30164E-02 2472 0.347E-01 0.270E+02 DAV: 81 0.753739219214E+03 -0.38356E+01 -0.11915E+01 1896 0.714E+00 0.243E+02 DAV: 82 0.754487903568E+03 0.74868E+00 -0.88521E+00 2072 0.590E+00 0.224E+02 DAV: 83 0.754338831336E+03 -0.14907E+00 -0.30910E+00 1800 0.395E+00 0.226E+02 DAV: 84 0.755683146830E+03 0.13443E+01 -0.35618E+00 1768 0.460E+00 0.218E+02 DAV: 85 0.758328864862E+03 0.26457E+01 -0.76579E+00 1848 0.632E+00 0.195E+02 DAV: 86 0.751583778216E+03 -0.67451E+01 -0.24919E+01 1808 0.103E+01 0.186E+02 DAV: 87 0.754123128407E+03 0.25394E+01 -0.16661E+01 1840 0.739E+00 0.197E+02 DAV: 88 0.753848073038E+03 -0.27506E+00 -0.25493E+00 1848 0.324E+00 0.195E+02 DAV: 89 0.754026411856E+03 0.17834E+00 -0.39152E-01 2304 0.127E+00 0.195E+02 DAV: 90 0.753932638925E+03 -0.93773E-01 -0.10030E-01 1752 0.704E-01 0.194E+02 DAV: 91 0.754020384145E+03 0.87745E-01 -0.52043E-01 1864 0.159E+00 0.188E+02 DAV: 92 0.754106955419E+03 0.86571E-01 -0.12765E-01 1928 0.887E-01 0.187E+02 DAV: 93 0.754089829526E+03 -0.17126E-01 -0.11720E-02 2184 0.257E-01 0.187E+02 DAV: 94 0.754551021284E+03 0.46119E+00 -0.11137E+00 1472 0.225E+00 0.188E+02 DAV: 95 0.755556546992E+03 0.10055E+01 -0.13230E+00 1680 0.236E+00 0.190E+02 DAV: 96 0.760893695320E+03 0.53371E+01 -0.12524E+01 1488 0.878E+00 0.182E+02 DAV: 97 0.755429639042E+03 -0.54641E+01 -0.94719E+00 1664 0.612E+00 0.177E+02 DAV: 98 0.754172455109E+03 -0.12572E+01 -0.31730E+00 1888 0.393E+00 0.185E+02 DAV: 99 0.754006512015E+03 -0.16594E+00 -0.17788E+00 2024 0.237E+00 0.197E+02 DAV: 100 0.753594905373E+03 -0.41161E+00 -0.11473E+00 1952 0.238E+00 0.202E+02 DAV: 101 0.753357097550E+03 -0.23781E+00 -0.22019E+00 2072 0.269E+00 0.207E+02 DAV: 102 0.754101064310E+03 0.74397E+00 -0.43157E+00 1760 0.475E+00 0.186E+02 DAV: 103 0.755995797380E+03 0.18947E+01 -0.10924E+01 1776 0.566E+00 0.182E+02 DAV: 104 0.761324917246E+03 0.53291E+01 -0.13150E+01 1848 0.648E+00 0.187E+02 DAV: 105 0.767101646303E+03 0.57767E+01 -0.67401E+00 2088 0.513E+00 0.178E+02 DAV: 106 0.795098760438E+03 0.27997E+02 -0.53666E+01 1576 0.176E+01 0.152E+02 DAV: 107 0.776060147897E+03 -0.19039E+02 -0.19625E+01 1552 0.101E+01 0.135E+02 DAV: 108 0.765867478718E+03 -0.10193E+02 -0.10895E+01 1824 0.666E+00 0.121E+02 DAV: 109 0.762694439552E+03 -0.31730E+01 -0.10173E+01 1920 0.512E+00 0.134E+02 DAV: 110 0.762849841020E+03 0.15540E+00 -0.80265E-01 2192 0.173E+00 0.137E+02 DAV: 111 0.768627912971E+03 0.57781E+01 -0.11461E+01 1600 0.740E+00 0.130E+02 DAV: 112 0.779995408500E+03 0.11367E+02 -0.19579E+01 1696 0.880E+00 0.139E+02 DAV: 113 0.779706956553E+03 -0.28845E+00 -0.15535E+00 2288 0.270E+00 0.132E+02 DAV: 114 0.778294642639E+03 -0.14123E+01 -0.94545E-01 1592 0.201E+00 0.135E+02 DAV: 115 0.777172198417E+03 -0.11224E+01 -0.22935E+00 1592 0.273E+00 0.131E+02 DAV: 116 0.773452356272E+03 -0.37198E+01 -0.30149E+01 1688 0.959E+00 0.147E+02 DAV: 117 0.772300666363E+03 -0.11517E+01 -0.52385E+00 1816 0.490E+00 0.156E+02 DAV: 118 0.773828961042E+03 0.15283E+01 -0.15908E+01 1560 0.774E+00 0.178E+02 DAV: 119 0.773346856779E+03 -0.48210E+00 -0.97580E+00 1824 0.646E+00 0.194E+02 DAV: 120 0.770488971936E+03 -0.28579E+01 -0.30099E+00 1960 0.375E+00 0.199E+02 DAV: 121 0.768830576842E+03 -0.16584E+01 -0.14733E+02 1536 0.270E+01 0.117E+02 DAV: 122 0.773222266118E+03 0.43917E+01 -0.89670E+01 1688 0.199E+01 0.184E+02 DAV: 123 0.782733688953E+03 0.95114E+01 -0.45784E+01 1792 0.147E+01 0.183E+02 DAV: 124 0.793394264734E+03 0.10661E+02 -0.50312E+01 1824 0.148E+01 0.174E+02 DAV: 125 0.792214751012E+03 -0.11795E+01 -0.52217E+00 2224 0.464E+00 0.167E+02 DAV: 126 0.788394145668E+03 -0.38206E+01 -0.95208E+00 1592 0.681E+00 0.158E+02 DAV: 127 0.787537092290E+03 -0.85705E+00 -0.22597E+00 1872 0.332E+00 0.156E+02 DAV: 128 0.785132028119E+03 -0.24051E+01 -0.14991E+00 1840 0.274E+00 0.160E+02 DAV: 129 0.786065739694E+03 0.93371E+00 -0.38202E+00 1664 0.411E+00 0.162E+02 DAV: 130 0.784554679747E+03 -0.15111E+01 -0.24398E+00 2056 0.282E+00 0.162E+02 DAV: 131 0.793976017893E+03 0.94213E+01 -0.22641E+01 1568 0.109E+01 0.180E+02 DAV: 132 0.789028192847E+03 -0.49478E+01 -0.68892E+00 1880 0.566E+00 0.184E+02 DAV: 133 0.786286196328E+03 -0.27420E+01 -0.27652E+00 1808 0.346E+00 0.183E+02 DAV: 134 0.788102948724E+03 0.18168E+01 -0.18968E+01 1520 0.848E+00 0.180E+02 DAV: 135 0.367361938751E+03 -0.42074E+03 -0.38383E+03 1712 0.502E+01 0.636E+03 DAV: 136 0.801944333582E+03 0.43458E+03 -0.17948E+03 1720 0.368E+01 0.255E+02 DAV: 137 0.783207677497E+03 -0.18737E+02 -0.31854E+02 1704 0.379E+01 0.183E+02 DAV: 138 0.767711775831E+03 -0.15496E+02 -0.90691E+01 1680 0.201E+01 0.242E+02 DAV: 139 0.764178001276E+03 -0.35338E+01 -0.38384E+01 1648 0.135E+01 0.193E+02 DAV: 140 0.765394982164E+03 0.12170E+01 -0.79089E+00 2224 0.578E+00 0.167E+02 DAV: 141 0.767123311790E+03 0.17283E+01 -0.61148E+00 1736 0.536E+00 0.149E+02 DAV: 142 0.766747586830E+03 -0.37572E+00 -0.81018E-01 2064 0.196E+00 0.140E+02 DAV: 143 0.769615822377E+03 0.28682E+01 -0.19628E+00 1792 0.305E+00 0.138E+02 DAV: 144 0.770605935124E+03 0.99011E+00 -0.38535E+00 1848 0.416E+00 0.144E+02 DAV: 145 0.771217313475E+03 0.61138E+00 -0.16695E+00 2168 0.263E+00 0.152E+02 DAV: 146 0.774442581988E+03 0.32253E+01 -0.14675E+01 1480 0.770E+00 0.146E+02 DAV: 147 0.774551554524E+03 0.10897E+00 -0.10832E+00 2120 0.215E+00 0.143E+02 DAV: 148 0.774101650298E+03 -0.44990E+00 -0.13977E+00 1592 0.253E+00 0.141E+02 DAV: 149 0.774236700478E+03 0.13505E+00 -0.38911E-01 1552 0.149E+00 0.143E+02 DAV: 150 0.772300807902E+03 -0.19359E+01 -0.28487E+00 1504 0.348E+00 0.134E+02 DAV: 151 0.771593784385E+03 -0.70702E+00 -0.12347E+01 1552 0.780E+00 0.137E+02 DAV: 152 0.771604861799E+03 0.11077E-01 -0.13900E+00 2184 0.258E+00 0.136E+02 DAV: 153 0.768770539011E+03 -0.28343E+01 -0.49632E+00 1624 0.487E+00 0.159E+02 DAV: 154 0.768793056984E+03 0.22518E-01 -0.42994E+00 1808 0.390E+00 0.169E+02 DAV: 155 0.769877033460E+03 0.10840E+01 -0.21299E+00 1976 0.297E+00 0.179E+02 DAV: 156 0.774096328999E+03 0.42193E+01 -0.25559E+01 1544 0.108E+01 0.149E+02 DAV: 157 0.772558660203E+03 -0.15377E+01 -0.52858E+00 1696 0.517E+00 0.130E+02 DAV: 158 0.770013518504E+03 -0.25451E+01 -0.74193E+00 1632 0.546E+00 0.127E+02 DAV: 159 0.769931756043E+03 -0.81762E-01 -0.28080E+00 1928 0.341E+00 0.124E+02 DAV: 160 0.771398101437E+03 0.14663E+01 -0.21597E+00 1760 0.315E+00 0.122E+02 ----------------------------------------------------------------------------- | | | EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### | | E R R R R O O R R ### ### ### | | E R R R R O O R R ### ### ### | | EEEEE RRRRRR RRRRRR O O RRRRRR # # # | | E R R R R O O R R | | E R R R R O O R R ### ### ### | | EEEEEEE R R R R OOOOOOO R R ### ### ### | | | | Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 | | | | ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- | | | ----------------------------------------------------------------------------- ***************************** Error running VASP parallel with MPI #!/bin/bash cd "/home/user/MD/TaskServer/Tasks/172.16.0.59-32000-task14673" export PATH="/home/user/MD/Linux-x86_64/IntelMPI5/bin:$PATH" export LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/home/user/MD/Linux-x86_64/IntelMPI5/lib:/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64" "/home/user/MD/Linux-x86_64/IntelMPI5/bin/mpirun" -r ssh -np 4 "/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64/vasp_gpu" 1 1 1 1 *****************************