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
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
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 0.182120342552E+04 0.18212E+04 -0.38789E+04 1440 0.924E+02
DAV: 2 0.103452947943E+04 -0.78667E+03 -0.76144E+03 2168 0.198E+02
DAV: 3 0.793871630700E+03 -0.24066E+03 -0.23567E+03 2200 0.969E+01
DAV: 4 0.750733300262E+03 -0.43138E+02 -0.42564E+02 1624 0.479E+01
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 5 0.742286387860E+03 -0.84469E+01 -0.83346E+01 1592 0.233E+01 0.282E+03
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 6 0.914218032534E+03 0.17193E+03 -0.49423E+02 1816 0.527E+01 0.589E+02
DAV: 7 0.909123115663E+03 -0.50949E+01 -0.13648E+02 1760 0.338E+01 0.439E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 8 0.897914625964E+03 -0.11208E+02 -0.16522E+02 2016 0.385E+01 0.559E+02
DAV: 9 0.920938052575E+03 0.23023E+02 -0.52495E+01 1736 0.174E+01 0.385E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 10 0.919549352642E+03 -0.13887E+01 -0.12530E+01 1824 0.755E+00 0.360E+02
DAV: 11 0.923131312695E+03 0.35820E+01 -0.31000E+01 2144 0.102E+01 0.269E+02
DAV: 12 0.923334135373E+03 0.20282E+00 -0.14821E+01 1912 0.602E+00 0.377E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 13 0.920263994464E+03 -0.30701E+01 -0.11508E+01 2056 0.481E+00 0.355E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 14 0.920893628254E+03 0.62963E+00 -0.10658E+00 1688 0.209E+00 0.354E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 15 0.916379821772E+03 -0.45138E+01 -0.10864E+01 2008 0.362E+00 0.350E+02
DAV: 16 0.915562063935E+03 -0.81776E+00 -0.81475E+00 1936 0.423E+00 0.329E+02
DAV: 17 0.918067442850E+03 0.25054E+01 -0.38841E+01 2016 0.986E+00 0.421E+02
DAV: 18 0.925744223218E+03 0.76768E+01 -0.37265E+01 1528 0.105E+01 0.452E+02
DAV: 19 0.928101687610E+03 0.23575E+01 -0.48243E+00 1896 0.466E+00 0.467E+02
DAV: 20 0.937114284930E+03 0.90126E+01 -0.95468E+00 1776 0.721E+00 0.462E+02
DAV: 21 0.947788809586E+03 0.10675E+02 -0.19756E+01 1480 0.915E+00 0.484E+02
DAV: 22 0.952448220082E+03 0.46594E+01 -0.16749E+00 1968 0.262E+00 0.488E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 23 0.952591216465E+03 0.14300E+00 -0.24490E-01 2072 0.113E+00 0.480E+02
DAV: 24 0.957609980812E+03 0.50188E+01 -0.37202E-01 1664 0.149E+00 0.498E+02
DAV: 25 0.951417319060E+03 -0.61927E+01 -0.11222E+00 1696 0.229E+00 0.490E+02
DAV: 26 0.948156514894E+03 -0.32608E+01 -0.51602E+00 1720 0.468E+00 0.423E+02
DAV: 27 0.934986508279E+03 -0.13170E+02 -0.23197E+01 2048 0.499E+00 0.343E+02
DAV: 28 0.930310398253E+03 -0.46761E+01 -0.15908E+01 1880 0.649E+00 0.322E+02
DAV: 29 0.929255234632E+03 -0.10552E+01 -0.39801E+00 1904 0.261E+00 0.317E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 30 0.928535517610E+03 -0.71972E+00 -0.40919E-01 1840 0.126E+00 0.314E+02
DAV: 31 0.932044627421E+03 0.35091E+01 -0.31329E+01 1440 0.943E+00 0.294E+02
DAV: 32 0.935922814066E+03 0.38782E+01 -0.78587E+00 1576 0.549E+00 0.282E+02
DAV: 33 0.937424736935E+03 0.15019E+01 -0.49172E+00 1816 0.421E+00 0.276E+02
DAV: 34 0.934809323368E+03 -0.26154E+01 -0.50661E+00 1760 0.414E+00 0.276E+02
DAV: 35 0.938431768901E+03 0.36224E+01 -0.24167E+00 1904 0.327E+00 0.273E+02
DAV: 36 0.941013474985E+03 0.25817E+01 -0.28605E+00 1792 0.335E+00 0.271E+02
DAV: 37 0.944125356054E+03 0.31119E+01 -0.27795E+00 1944 0.273E+00 0.267E+02
DAV: 38 0.945431768180E+03 0.13064E+01 -0.18666E+01 1608 0.650E+00 0.253E+02
DAV: 39 0.964091879782E+03 0.18660E+02 -0.18821E+02 1504 0.154E+01 0.246E+02
DAV: 40 0.962598438164E+03 -0.14934E+01 -0.15318E+00 1600 0.290E+00 0.241E+02
DAV: 41 0.967308971308E+03 0.47105E+01 -0.14853E+00 1560 0.280E+00 0.236E+02
DAV: 42 0.958937118946E+03 -0.83719E+01 -0.42786E-01 1792 0.136E+00 0.236E+02
DAV: 43 0.959361823162E+03 0.42470E+00 -0.46886E-02 2048 0.524E-01 0.234E+02
DAV: 44 0.966011602014E+03 0.66498E+01 -0.11762E+00 1496 0.204E+00 0.238E+02
DAV: 45 0.958109194312E+03 -0.79024E+01 -0.58851E-01 1640 0.135E+00 0.236E+02
DAV: 46 -0.133863122838E+04 -0.22967E+04 -0.20319E+04 2016 0.261E+01 0.760E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 47 0.966322701129E+03 0.23050E+04 -0.64905E+02 1776 0.291E+01 0.289E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 48 0.971877138218E+03 0.55544E+01 -0.17420E+02 1728 0.171E+01 0.212E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 49 0.974510628478E+03 0.26335E+01 -0.22722E+02 1800 0.170E+01 0.240E+02
DAV: 50 0.963567348761E+03 -0.10943E+02 -0.32645E+01 2104 0.700E+00 0.277E+02
DAV: 51 0.138520503231E+03 -0.82505E+03 -0.77604E+03 1888 0.453E+01 0.577E+03
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 52 -0.258420595696E+04 -0.27227E+04 -0.94257E+03 2040 0.193E+02 0.115E+04
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 53 0.111955575570E+04 0.37038E+04 -0.32124E+03 2120 0.320E+01 0.252E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 54 0.113956180475E+04 0.20006E+02 -0.10853E+02 1696 0.258E+01 0.273E+02
DAV: 55 0.112754061648E+04 -0.12021E+02 -0.10042E+02 1640 0.260E+01 0.387E+02
DAV: 56 0.110713105044E+04 -0.20410E+02 -0.68476E+01 1728 0.208E+01 0.288E+02
DAV: 57 0.100498530679E+04 -0.10215E+03 -0.80699E+01 1632 0.202E+01 0.226E+02
DAV: 58 0.965712790489E+03 -0.39273E+02 -0.11045E+02 1984 0.196E+01 0.249E+02
DAV: 59 0.977053931632E+03 0.11341E+02 -0.47585E+01 1760 0.166E+01 0.226E+02
DAV: 60 0.991606610067E+03 0.14553E+02 -0.27077E+01 1616 0.124E+01 0.226E+02
DAV: 61 0.994207047977E+03 0.26004E+01 -0.33617E+01 1632 0.140E+01 0.288E+02
DAV: 62 0.101421009900E+04 0.20003E+02 -0.27149E+01 1728 0.111E+01 0.298E+02
DAV: 63 0.101556565347E+04 0.13556E+01 -0.64328E+00 1792 0.628E+00 0.295E+02
DAV: 64 0.102304197776E+04 0.74763E+01 -0.85472E+00 1608 0.722E+00 0.272E+02
DAV: 65 0.966959733946E+03 -0.56082E+02 -0.96425E+01 1856 0.597E+00 0.182E+03
DAV: 66 -0.594612450790E+03 -0.15616E+04 -0.69850E+03 1880 0.201E+02 0.932E+03
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 67 0.107508362786E+04 0.16697E+04 -0.29007E+03 1864 0.450E+01 0.271E+02
DAV: 68 0.127725597613E+04 0.20217E+03 -0.12635E+02 1920 0.271E+01 0.292E+02
DAV: 69 0.106118240307E+04 -0.21607E+03 -0.11596E+02 1720 0.277E+01 0.335E+02
DAV: 70 0.106821978520E+04 0.70374E+01 -0.34688E+01 1856 0.104E+01 0.320E+02
DAV: 71 0.973415446944E+03 -0.94804E+02 -0.98513E+01 1488 0.218E+01 0.479E+02
DAV: 72 0.991440610193E+03 0.18025E+02 -0.67851E+01 1808 0.192E+01 0.593E+02
DAV: 73 0.976793261318E+03 -0.14647E+02 -0.18541E+02 1824 0.262E+01 0.602E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 74 0.993574601993E+03 0.16781E+02 -0.13620E+01 1680 0.626E+00 0.587E+02
DAV: 75 0.979885150128E+03 -0.13689E+02 -0.59915E+01 1776 0.109E+01 0.618E+02
DAV: 76 0.960108811195E+03 -0.19776E+02 -0.30297E+02 1688 0.356E+01 0.424E+02
DAV: 77 0.948823335669E+03 -0.11285E+02 -0.61158E+01 1768 0.142E+01 0.234E+02
DAV: 78 0.953454192758E+03 0.46309E+01 -0.32711E+01 1880 0.113E+01 0.182E+02
DAV: 79 0.944250771716E+03 -0.92034E+01 -0.30537E+01 1712 0.111E+01 0.190E+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-task15100"
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
*****************************