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
*******************************************************************************
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 0.116014762268E+04 0.11601E+04 -0.38248E+04 1408 0.923E+02
DAV: 2 0.550653153059E+03 -0.60949E+03 -0.58690E+03 1872 0.176E+02
DAV: 3 0.430448433888E+03 -0.12020E+03 -0.11081E+03 2160 0.635E+01
DAV: 4 0.406536078523E+03 -0.23912E+02 -0.23021E+02 2288 0.275E+01
DAV: 5 0.405150263887E+03 -0.13858E+01 -0.13686E+01 1904 0.656E+00 0.122E+03
DAV: 6 0.349678142428E+03 -0.55472E+02 -0.17697E+03 2264 0.764E+01 0.464E+02
DAV: 7 0.439036844162E+03 0.89359E+02 -0.75069E+02 2184 0.440E+01 0.251E+02
DAV: 8 0.439268589596E+03 0.23175E+00 -0.20509E+02 2048 0.271E+01 0.316E+02
DAV: 9 0.436787077655E+03 -0.24815E+01 -0.21862E+01 2320 0.816E+00 0.366E+02
DAV: 10 0.461124102405E+03 0.24337E+02 -0.46235E+01 2216 0.121E+01 0.379E+02
DAV: 11 0.460933372969E+03 -0.19073E+00 -0.73096E+00 1784 0.572E+00 0.440E+02
DAV: 12 0.480458740987E+03 0.19525E+02 -0.61934E+01 2240 0.163E+01 0.435E+02
DAV: 13 0.478799158137E+03 -0.16596E+01 -0.36929E+01 2144 0.112E+01 0.449E+02
DAV: 14 0.478431956644E+03 -0.36720E+00 -0.47151E+00 2000 0.417E+00 0.459E+02
DAV: 15 0.465125045550E+03 -0.13307E+02 -0.20047E+01 2400 0.508E+00 0.489E+02
DAV: 16 0.452009388866E+03 -0.13116E+02 -0.94307E+00 2056 0.556E+00 0.540E+02
DAV: 17 0.447624341206E+03 -0.43850E+01 -0.26130E+00 2184 0.348E+00 0.571E+02
DAV: 18 0.446820720286E+03 -0.80362E+00 -0.54879E-01 2256 0.154E+00 0.600E+02
DAV: 19 0.445397090222E+03 -0.14236E+01 -0.10858E+00 2264 0.192E+00 0.611E+02
DAV: 20 0.449807841865E+03 0.44108E+01 -0.50654E+00 1912 0.272E+00 0.632E+02
DAV: 21 0.451665415368E+03 0.18576E+01 -0.72328E+00 2200 0.415E+00 0.646E+02
DAV: 22 0.451723200990E+03 0.57786E-01 -0.18310E+00 2040 0.230E+00 0.671E+02
DAV: 23 0.451726226285E+03 0.30253E-02 -0.21047E-01 2104 0.962E-01 0.688E+02
DAV: 24 0.451777272072E+03 0.51046E-01 -0.32928E-01 2168 0.692E-01 0.700E+02
DAV: 25 0.452654428482E+03 0.87716E+00 -0.87092E-02 1952 0.531E-01 0.703E+02
DAV: 26 0.452509787537E+03 -0.14464E+00 -0.14340E-01 2032 0.626E-01 0.710E+02
DAV: 27 0.452505471474E+03 -0.43161E-02 -0.14926E-02 1736 0.299E-01 0.714E+02
DAV: 28 0.454917087317E+03 0.24116E+01 -0.42865E-01 2096 0.805E-01 0.695E+02
DAV: 29 0.454440220422E+03 -0.47687E+00 -0.50441E-02 1696 0.480E-01 0.692E+02
DAV: 30 0.459868482588E+03 0.54283E+01 -0.19926E+00 1920 0.233E+00 0.663E+02
DAV: 31 0.477623324868E+03 0.17755E+02 -0.18148E+01 2120 0.675E+00 0.604E+02
DAV: 32 0.473135420746E+03 -0.44879E+01 -0.60155E+00 2016 0.536E+00 0.546E+02
DAV: 33 0.463112260985E+03 -0.10023E+02 -0.52705E+00 2264 0.488E+00 0.567E+02
DAV: 34 0.465125990281E+03 0.20137E+01 -0.20942E+00 2072 0.292E+00 0.577E+02
DAV: 35 0.467024861220E+03 0.18989E+01 -0.37742E-01 2144 0.128E+00 0.566E+02
DAV: 36 0.465720333770E+03 -0.13045E+01 -0.46928E-01 1984 0.175E+00 0.567E+02
DAV: 37 0.469345008400E+03 0.36247E+01 -0.53726E-01 2104 0.151E+00 0.567E+02
DAV: 38 0.473282751357E+03 0.39377E+01 -0.10967E+00 2064 0.216E+00 0.550E+02
DAV: 39 0.473592267879E+03 0.30952E+00 -0.38490E-01 2352 0.129E+00 0.542E+02
DAV: 40 0.473684916335E+03 0.92648E-01 -0.31912E-02 2064 0.450E-01 0.543E+02
DAV: 41 0.473711398841E+03 0.26483E-01 -0.37282E-03 2568 0.117E-01 0.543E+02
DAV: 42 0.474866228957E+03 0.11548E+01 -0.16265E-01 2064 0.840E-01 0.549E+02
DAV: 43 0.475285945028E+03 0.41972E+00 -0.47263E-02 1872 0.506E-01 0.542E+02
DAV: 44 0.473502109359E+03 -0.17838E+01 -0.11128E+00 1880 0.187E+00 0.522E+02
DAV: 45 0.474187171559E+03 0.68506E+00 -0.11155E+00 2024 0.241E+00 0.498E+02
DAV: 46 0.474325491429E+03 0.13832E+00 -0.12334E+00 1976 0.207E+00 0.487E+02
DAV: 47 0.473604640916E+03 -0.72085E+00 -0.14788E-01 1904 0.983E-01 0.490E+02
DAV: 48 0.473699011037E+03 0.94370E-01 -0.27948E-02 2096 0.401E-01 0.490E+02
DAV: 49 0.473556340932E+03 -0.14267E+00 -0.81975E-02 1840 0.738E-01 0.486E+02
DAV: 50 0.477908891731E+03 0.43526E+01 -0.29524E+00 2040 0.327E+00 0.462E+02
DAV: 51 0.485050332850E+03 0.71414E+01 -0.18719E+02 1888 0.325E+01 0.477E+02
DAV: 52 0.480224285491E+03 -0.48260E+01 -0.48211E+01 1984 0.159E+01 0.336E+02
DAV: 53 0.476283890538E+03 -0.39404E+01 -0.19112E+01 1800 0.912E+00 0.360E+02
DAV: 54 0.514824018926E+03 0.38540E+02 -0.14052E+02 1952 0.189E+01 0.459E+02
DAV: 55 0.546933409321E+03 0.32109E+02 -0.54158E+01 1632 0.147E+01 0.473E+02
DAV: 56 -0.119788828871E+04 -0.17448E+04 -0.14213E+04 1936 0.311E+02 0.521E+02
DAV: 57 0.592235540291E+03 0.17901E+04 -0.38345E+04 2232 0.119E+02 0.500E+02
DAV: 58 -0.342017950524E+04 -0.40124E+04 -0.38009E+04 2152 0.113E+01 0.580E+02
DAV: 59 -0.850841231507E+04 -0.50882E+04 -0.13231E+05 2056 0.532E+02 0.599E+02
DAV: 60 -0.422398627053E+04 0.42844E+04 -0.37489E+04 1792 0.220E+02 0.667E+02
DAV: 61 0.532924585182E+03 0.47569E+04 -0.40868E+03 1752 0.105E+02 0.356E+02
DAV: 62 0.549696125361E+03 0.16772E+02 -0.10193E+02 1840 0.215E+01 0.315E+02
DAV: 63 0.647983729647E+02 -0.48490E+03 -0.46191E+03 2128 0.318E+01 0.496E+02
DAV: 64 0.548606872997E+03 0.48381E+03 -0.12594E+03 2144 0.271E+01 0.388E+02
DAV: 65 0.562306074774E+03 0.13699E+02 -0.30256E+03 1616 0.488E+02 0.110E+03
DAV: 66 0.491171961470E+03 -0.71134E+02 -0.25865E+02 1816 0.260E+01 0.365E+02
DAV: 67 0.482537637877E+03 -0.86343E+01 -0.82689E+01 2152 0.139E+01 0.295E+02
DAV: 68 0.477440027370E+03 -0.50976E+01 -0.31034E+01 1848 0.990E+00 0.353E+02
DAV: 69 0.476811235666E+03 -0.62879E+00 -0.87741E+00 2008 0.519E+00 0.355E+02
DAV: 70 0.476916178797E+03 0.10494E+00 -0.89878E-01 2064 0.185E+00 0.378E+02
DAV: 71 0.487117482465E+03 0.10201E+02 -0.48152E+01 1920 0.157E+01 0.378E+02
DAV: 72 0.469264533448E+03 -0.17853E+02 -0.28271E+01 1984 0.945E+00 0.358E+02
DAV: 73 0.472136938658E+03 0.28724E+01 -0.12853E+01 2120 0.711E+00 0.370E+02
DAV: 74 0.473036907118E+03 0.89997E+00 -0.25403E+00 2216 0.340E+00 0.356E+02
DAV: 75 0.474775922915E+03 0.17390E+01 -0.16982E+00 2240 0.334E+00 0.338E+02
DAV: 76 0.473398207296E+03 -0.13777E+01 -0.19531E+01 2016 0.108E+01 0.316E+02
DAV: 77 0.473295877140E+03 -0.10233E+00 -0.18272E+01 2144 0.836E+00 0.241E+02
DAV: 78 0.474896120752E+03 0.16002E+01 -0.76842E+00 1544 0.522E+00 0.213E+02
DAV: 79 0.474834191916E+03 -0.61929E-01 -0.44232E+00 1848 0.463E+00 0.218E+02
DAV: 80 0.476048970257E+03 0.12148E+01 -0.20728E+00 1880 0.295E+00 0.195E+02
DAV: 81 0.479253294652E+03 0.32043E+01 -0.22642E+01 1576 0.103E+01 0.190E+02
DAV: 82 0.489596329751E+03 0.10343E+02 -0.19661E+01 2040 0.931E+00 0.172E+02
DAV: 83 0.507173090061E+03 0.17577E+02 -0.37148E+01 2032 0.115E+01 0.192E+02
DAV: 84 0.509824275990E+03 0.26512E+01 -0.30142E+00 2208 0.369E+00 0.197E+02
DAV: 85 0.516162611018E+03 0.63383E+01 -0.21280E+00 1880 0.358E+00 0.191E+02
DAV: 86 0.491780264005E+03 -0.24382E+02 -0.21834E+02 1728 0.261E+01 0.225E+02
DAV: 87 0.480487193240E+03 -0.11293E+02 -0.52911E+01 1872 0.133E+01 0.162E+02
DAV: 88 0.487670315501E+03 0.71831E+01 -0.19302E+01 1976 0.916E+00 0.171E+02
DAV: 89 0.489745837668E+03 0.20755E+01 -0.29030E+00 2224 0.387E+00 0.180E+02
DAV: 90 0.487692212495E+03 -0.20536E+01 -0.63112E-01 1904 0.226E+00 0.190E+02
DAV: 91 0.528419975312E+03 0.40728E+02 -0.29429E+02 1744 0.451E+01 0.496E+02
DAV: 92 0.245156105733E+03 -0.28326E+03 -0.11332E+03 2016 0.403E+01 0.454E+02
DAV: 93 0.516267436808E+03 0.27111E+03 -0.11023E+03 1880 0.320E+01 0.518E+02
DAV: 94 0.513628150826E+03 -0.26393E+01 -0.28941E+01 2224 0.713E+00 0.515E+02
DAV: 95 0.514632455235E+03 0.10043E+01 -0.68937E+00 1816 0.684E+00 0.499E+02
DAV: 96 0.506106200143E+03 -0.85263E+01 -0.66236E+01 2192 0.196E+01 0.428E+02
DAV: 97 0.516715218714E+03 0.10609E+02 -0.45610E+01 2064 0.155E+01 0.425E+02
DAV: 98 0.516033924070E+03 -0.68129E+00 -0.99305E+00 2456 0.586E+00 0.513E+02
DAV: 99 0.512711612896E+03 -0.33223E+01 -0.12180E+01 1952 0.642E+00 0.572E+02
DAV: 100 0.513307718582E+03 0.59611E+00 -0.31108E+00 2184 0.396E+00 0.576E+02
DAV: 101 0.507541267991E+03 -0.57665E+01 -0.11237E+01 1808 0.829E+00 0.552E+02
DAV: 102 0.512219775792E+03 0.46785E+01 -0.55796E+00 2120 0.589E+00 0.541E+02
DAV: 103 0.528536401939E+03 0.16317E+02 -0.26422E+01 1664 0.129E+01 0.563E+02
DAV: 104 0.528451395065E+03 -0.85007E-01 -0.47369E+00 2208 0.433E+00 0.545E+02
DAV: 105 0.520325246526E+03 -0.81261E+01 -0.96557E+00 1904 0.654E+00 0.556E+02
DAV: 106 0.523118001691E+03 0.27928E+01 -0.23350E+01 2032 0.114E+01 0.594E+02
DAV: 107 0.527499312772E+03 0.43813E+01 -0.98998E+00 2024 0.760E+00 0.585E+02
DAV: 108 0.526640467126E+03 -0.85885E+00 -0.63299E+00 2040 0.595E+00 0.607E+02
DAV: 109 0.469840580515E+03 -0.56800E+02 -0.48210E+02 2056 0.851E+00 0.898E+03
DAV: 110 0.531167607627E+03 0.61327E+02 -0.13389E+03 1696 0.398E+01 0.606E+02
DAV: 111 0.540875401987E+03 0.97078E+01 -0.38621E+01 1816 0.135E+01 0.603E+02
DAV: 112 0.517273517979E+03 -0.23602E+02 -0.92098E+01 2160 0.103E+01 0.578E+02
DAV: 113 0.544393756666E+03 0.27120E+02 -0.24116E+02 1888 0.118E+01 0.574E+02
DAV: 114 0.555053113926E+03 0.10659E+02 -0.22067E+01 1824 0.114E+01 0.534E+02
DAV: 115 -0.745190816299E+04 -0.80070E+04 -0.69654E+04 2296 0.144E+02 0.537E+03
DAV: 116 0.611085311725E+03 0.80630E+04 -0.21400E+03 1656 0.569E+01 0.568E+02
DAV: 117 0.563679144295E+03 -0.47406E+02 -0.22837E+02 2056 0.308E+01 0.499E+02
DAV: 118 0.527193053276E+03 -0.36486E+02 -0.10611E+02 1984 0.205E+01 0.541E+02
DAV: 119 0.532096141403E+03 0.49031E+01 -0.13797E+01 2096 0.798E+00 0.544E+02
DAV: 120 0.521363158988E+03 -0.10733E+02 -0.39491E+00 1880 0.505E+00 0.542E+02
DAV: 121 0.513580642824E+03 -0.77825E+01 -0.83183E+00 1696 0.679E+00 0.555E+02
DAV: 122 0.507930871359E+03 -0.56498E+01 -0.19419E+00 2120 0.356E+00 0.562E+02
DAV: 123 0.506529479678E+03 -0.14014E+01 -0.64529E-01 2152 0.200E+00 0.566E+02
DAV: 124 0.507757818887E+03 0.12283E+01 -0.27080E-01 1928 0.149E+00 0.563E+02
DAV: 125 0.505855609204E+03 -0.19022E+01 -0.21925E-01 1808 0.134E+00 0.570E+02
DAV: 126 0.506143993693E+03 0.28838E+00 -0.81999E+01 1960 0.180E+01 0.471E+02
DAV: 127 0.492428468796E+03 -0.13716E+02 -0.40305E+01 1944 0.139E+01 0.482E+02
DAV: 128 0.483431504994E+03 -0.89970E+01 -0.23665E+01 2216 0.100E+01 0.562E+02
DAV: 129 0.485234051148E+03 0.18025E+01 -0.75721E+00 2280 0.545E+00 0.579E+02
DAV: 130 0.485451590587E+03 0.21754E+00 -0.18818E+00 2408 0.230E+00 0.590E+02
DAV: 131 0.498274981230E+03 0.12823E+02 -0.15529E+01 2200 0.763E+00 0.576E+02
DAV: 132 0.493354107112E+03 -0.49209E+01 -0.17024E+01 2112 0.840E+00 0.619E+02
DAV: 133 0.489427836066E+03 -0.39263E+01 -0.13974E+01 2088 0.746E+00 0.688E+02
DAV: 134 0.492994123390E+03 0.35663E+01 -0.22405E+00 1944 0.391E+00 0.691E+02
DAV: 135 0.494198724968E+03 0.12046E+01 -0.57430E-01 2400 0.141E+00 0.688E+02
DAV: 136 0.490832946438E+03 -0.33658E+01 -0.35538E+01 2024 0.967E+00 0.702E+02
DAV: 137 0.486569128969E+03 -0.42638E+01 -0.15936E+01 1992 0.781E+00 0.749E+02
DAV: 138 0.490417260803E+03 0.38481E+01 -0.62900E+00 1992 0.556E+00 0.748E+02
DAV: 139 0.490210383040E+03 -0.20688E+00 -0.16233E+00 1904 0.291E+00 0.725E+02
DAV: 140 0.486807536104E+03 -0.34028E+01 -0.71466E+00 1984 0.621E+00 0.720E+02
DAV: 141 0.515956914023E+03 0.29149E+02 -0.70463E+02 1632 0.735E+01 0.436E+02
DAV: 142 0.505612815431E+03 -0.10344E+02 -0.13695E+02 1904 0.254E+01 0.260E+02
DAV: 143 0.524601463109E+03 0.18989E+02 -0.18115E+02 1944 0.323E+01 0.281E+02
DAV: 144 0.521887382431E+03 -0.27141E+01 -0.41389E+01 2064 0.111E+01 0.251E+02
DAV: 145 0.506832158492E+03 -0.15055E+02 -0.12475E+01 1768 0.876E+00 0.220E+02
DAV: 146 0.488322036085E+03 -0.18510E+02 -0.67473E+01 1912 0.142E+01 0.222E+02
DAV: 147 0.496805702893E+03 0.84837E+01 -0.23814E+01 1880 0.119E+01 0.282E+02
DAV: 148 0.508016119913E+03 0.11210E+02 -0.33026E+01 1840 0.109E+01 0.283E+02
DAV: 149 0.518814123762E+03 0.10798E+02 -0.52771E+01 1944 0.175E+01 0.315E+02
DAV: 150 0.516418646317E+03 -0.23955E+01 -0.23079E+01 2232 0.844E+00 0.397E+02
DAV: 151 0.506159727779E+03 -0.10259E+02 -0.13749E+01 1960 0.893E+00 0.417E+02
DAV: 152 0.506251330283E+03 0.91603E-01 -0.28616E+00 1928 0.368E+00 0.469E+02
DAV: 153 0.505633231841E+03 -0.61810E+00 -0.13281E+00 2392 0.195E+00 0.479E+02
DAV: 154 0.505444058279E+03 -0.18917E+00 -0.72974E-01 2032 0.185E+00 0.485E+02
DAV: 155 0.507160753038E+03 0.17167E+01 -0.30146E+01 1888 0.925E+00 0.474E+02
DAV: 156 0.512084881114E+03 0.49241E+01 -0.10765E+01 1824 0.766E+00 0.491E+02
DAV: 157 0.509173766113E+03 -0.29111E+01 -0.50756E+00 1784 0.489E+00 0.490E+02
DAV: 158 0.508822279354E+03 -0.35149E+00 -0.10580E+00 2400 0.213E+00 0.481E+02
DAV: 159 0.509331310819E+03 0.50903E+00 -0.62066E-01 1784 0.208E+00 0.484E+02
DAV: 160 0.510022171317E+03 0.69086E+00 -0.54010E-01 1968 0.195E+00 0.479E+02
DAV: 161 0.505175804303E+03 -0.48464E+01 -0.11155E+01 1808 0.784E+00 0.466E+02
DAV: 162 0.505160182219E+03 -0.15622E-01 -0.58125E+00 2144 0.595E+00 0.448E+02
DAV: 163 0.507021252545E+03 0.18611E+01 -0.14715E+01 1896 0.823E+00 0.408E+02
DAV: 164 0.518551248275E+03 0.11530E+02 -0.21492E+01 1728 0.126E+01 0.390E+02
DAV: 165 0.519788123013E+03 0.12369E+01 -0.59430E+00 2144 0.619E+00 0.347E+02
DAV: 166 0.521797956691E+03 0.20098E+01 -0.63448E+00 1904 0.696E+00 0.362E+02
DAV: 167 0.527312626825E+03 0.55147E+01 -0.16096E+01 1784 0.102E+01 0.378E+02
DAV: 168 0.527986866900E+03 0.67424E+00 -0.23969E+00 2160 0.335E+00 0.376E+02
DAV: 169 0.528083395140E+03 0.96528E-01 -0.20000E-01 2360 0.962E-01 0.373E+02
DAV: 170 0.531247270670E+03 0.31639E+01 -0.18439E+00 1800 0.386E+00 0.374E+02
DAV: 171 0.523133107858E+03 -0.81142E+01 -0.12275E+02 1912 0.256E+01 0.350E+02
DAV: 172 0.534148198914E+03 0.11015E+02 -0.47736E+01 1864 0.171E+01 0.407E+02
DAV: 173 0.563852002569E+03 0.29704E+02 -0.97451E+02 1784 0.138E+02 0.417E+02
DAV: 174 0.551554898086E+03 -0.12297E+02 -0.20152E+01 1768 0.909E+00 0.422E+02
DAV: 175 0.556926514057E+03 0.53716E+01 -0.40582E+00 1832 0.457E+00 0.421E+02
DAV: 176 0.475731302565E+03 -0.81195E+02 -0.54889E+02 2016 0.334E+01 0.465E+02
DAV: 177 0.555795219500E+02 -0.42015E+03 -0.89723E+05 1720 0.139E+04 0.546E+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-task12915"
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
*****************************