Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
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
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 0.119380585831E+04 0.11938E+04 -0.38504E+04 1408 0.923E+02
DAV: 2 0.537829284298E+03 -0.65598E+03 -0.62937E+03 1976 0.181E+02
DAV: 3 0.377534121690E+03 -0.16030E+03 -0.15626E+03 2648 0.733E+01
DAV: 4 0.360753338347E+03 -0.16781E+02 -0.16657E+02 2048 0.258E+01
DAV: 5 0.360268826116E+03 -0.48451E+00 -0.48276E+00 2080 0.537E+00 0.135E+03
DAV: 6 0.412920343882E+03 0.52652E+02 -0.91361E+02 2328 0.622E+01 0.341E+02
DAV: 7 0.410577348835E+03 -0.23430E+01 -0.52560E+02 2240 0.410E+01 0.378E+02
DAV: 8 0.455022433809E+03 0.44445E+02 -0.19248E+02 1960 0.314E+01 0.284E+02
DAV: 9 0.453785661090E+03 -0.12368E+01 -0.65638E+01 2072 0.144E+01 0.264E+02
DAV: 10 0.451288147040E+03 -0.24975E+01 -0.69622E+00 1984 0.494E+00 0.258E+02
DAV: 11 0.448772161450E+03 -0.25160E+01 -0.45406E+01 2016 0.135E+01 0.125E+02
DAV: 12 0.451797692982E+03 0.30255E+01 -0.10400E+02 2008 0.270E+01 0.739E+01
DAV: 13 0.462748694036E+03 0.10951E+02 -0.23567E+01 1968 0.104E+01 0.762E+01
DAV: 14 0.456729498759E+03 -0.60192E+01 -0.25125E+01 2232 0.119E+01 0.744E+01
DAV: 15 0.456533235135E+03 -0.19626E+00 -0.31795E+00 1976 0.320E+00 0.747E+01
DAV: 16 0.457131417326E+03 0.59818E+00 -0.12630E+00 2064 0.142E+00 0.752E+01
DAV: 17 0.456003547499E+03 -0.11279E+01 -0.10337E+01 1944 0.266E+00 0.752E+01
DAV: 18 0.456918009752E+03 0.91446E+00 -0.63200E+00 1808 0.429E+00 0.846E+01
DAV: 19 0.468986165302E+03 0.12068E+02 -0.39135E+01 1576 0.113E+01 0.113E+02
DAV: 20 0.471764092237E+03 0.27779E+01 -0.56234E+00 1976 0.457E+00 0.131E+02
DAV: 21 0.474411011295E+03 0.26469E+01 -0.41484E+00 1864 0.508E+00 0.164E+02
DAV: 22 0.475053428806E+03 0.64242E+00 -0.13689E+00 1912 0.269E+00 0.169E+02
DAV: 23 0.475971107210E+03 0.91768E+00 -0.29498E+00 1576 0.392E+00 0.172E+02
DAV: 24 0.474903072784E+03 -0.10680E+01 -0.19601E+00 1536 0.341E+00 0.175E+02
DAV: 25 0.473809268418E+03 -0.10938E+01 -0.11410E+00 1712 0.221E+00 0.176E+02
DAV: 26 0.473302816554E+03 -0.50645E+00 -0.12224E+00 1800 0.200E+00 0.185E+02
DAV: 27 0.472593542905E+03 -0.70927E+00 -0.18792E-01 1888 0.993E-01 0.185E+02
DAV: 28 0.471785750387E+03 -0.80779E+00 -0.94947E-01 1896 0.184E+00 0.178E+02
DAV: 29 0.471818358798E+03 0.32608E-01 -0.86708E-02 1816 0.649E-01 0.178E+02
DAV: 30 0.471518415789E+03 -0.29994E+00 -0.60844E-01 1616 0.184E+00 0.178E+02
DAV: 31 0.473678341508E+03 0.21599E+01 -0.46101E+00 1656 0.427E+00 0.185E+02
DAV: 32 0.472114485328E+03 -0.15639E+01 -0.13517E+00 1480 0.276E+00 0.186E+02
DAV: 33 0.470879755717E+03 -0.12347E+01 -0.92282E-01 1736 0.191E+00 0.196E+02
DAV: 34 0.470006487006E+03 -0.87327E+00 -0.55071E+00 1456 0.555E+00 0.231E+02
DAV: 35 0.471050197338E+03 0.10437E+01 -0.21603E+00 1984 0.315E+00 0.249E+02
DAV: 36 0.472419601163E+03 0.13694E+01 -0.53512E+00 1528 0.565E+00 0.248E+02
DAV: 37 0.475968724856E+03 0.35491E+01 -0.81089E+00 1688 0.635E+00 0.242E+02
DAV: 38 0.479218856344E+03 0.32501E+01 -0.42746E+00 1696 0.436E+00 0.242E+02
DAV: 39 0.478030224806E+03 -0.11886E+01 -0.99477E-01 1560 0.272E+00 0.242E+02
DAV: 40 0.477666890547E+03 -0.36333E+00 -0.20164E+00 1680 0.312E+00 0.243E+02
DAV: 41 0.476122984353E+03 -0.15439E+01 -0.11514E+00 1840 0.209E+00 0.251E+02
DAV: 42 0.476910585014E+03 0.78760E+00 -0.39170E-01 1808 0.135E+00 0.256E+02
DAV: 43 0.477723324114E+03 0.81274E+00 -0.33223E-01 1768 0.140E+00 0.247E+02
DAV: 44 0.478182586536E+03 0.45926E+00 -0.19599E-01 1672 0.108E+00 0.242E+02
DAV: 45 0.474299444530E+03 -0.38831E+01 -0.96711E+00 1560 0.670E+00 0.237E+02
DAV: 46 0.474619854108E+03 0.32041E+00 -0.50176E+01 1544 0.152E+01 0.194E+02
DAV: 47 0.474671297197E+03 0.51443E-01 -0.47532E+00 1912 0.447E+00 0.192E+02
DAV: 48 0.475755415317E+03 0.10841E+01 -0.14875E+00 2072 0.269E+00 0.179E+02
DAV: 49 0.475193551150E+03 -0.56186E+00 -0.59710E-01 1688 0.197E+00 0.181E+02
DAV: 50 0.474564264806E+03 -0.62929E+00 -0.54339E-01 1856 0.158E+00 0.175E+02
DAV: 51 0.456966538620E+03 -0.17598E+02 -0.29858E+02 2208 0.279E+01 0.241E+03
DAV: 52 0.343377698978E+03 -0.11359E+03 -0.43157E+02 1912 0.283E+01 0.357E+03
DAV: 53 0.342950919661E+03 -0.42678E+00 -0.80544E+01 1848 0.105E+01 0.415E+03
DAV: 54 0.397255796656E+03 0.54305E+02 -0.16355E+02 1880 0.381E+01 0.351E+03
DAV: 55 0.509879292979E+03 0.11262E+03 -0.11805E+03 1576 0.359E+01 0.205E+02
DAV: 56 0.614705978950E+03 0.10483E+03 -0.45165E+03 1488 0.311E+02 0.102E+02
DAV: 57 0.725621425695E+03 0.11092E+03 -0.33294E+03 1880 0.252E+02 0.144E+02
DAV: 58 0.543963303499E+03 -0.18166E+03 -0.93522E+02 2320 0.227E+01 0.148E+02
DAV: 59 0.287642135366E+03 -0.25632E+03 -0.60621E+03 2064 0.123E+02 0.155E+02
DAV: 60 0.626435395211E+03 0.33879E+03 -0.48519E+02 1848 0.407E+01 0.134E+02
DAV: 61 0.538811712499E+03 -0.87624E+02 -0.24635E+04 1752 0.109E+03 0.929E+01
DAV: 62 0.545872916964E+03 0.70612E+01 -0.60203E+02 1768 0.326E+01 0.755E+01
DAV: 63 0.568364362224E+03 0.22491E+02 -0.39092E+01 1784 0.145E+01 0.766E+01
DAV: 64 0.609733449039E+03 0.41369E+02 -0.47925E+01 1720 0.163E+01 0.101E+02
DAV: 65 -0.118851083113E+04 -0.17982E+04 -0.17908E+04 1992 0.314E+01 0.131E+04
DAV: 66 0.101287593287E+04 0.22014E+04 -0.37634E+03 1936 0.381E+01 0.110E+02
DAV: 67 0.702654627093E+03 -0.31022E+03 -0.16078E+02 1696 0.245E+01 0.121E+02
DAV: 68 0.732188738790E+03 0.29534E+02 -0.73262E+01 1744 0.187E+01 0.136E+02
DAV: 69 0.726105222756E+03 -0.60835E+01 -0.16409E+01 1832 0.919E+00 0.135E+02
DAV: 70 0.344882861159E+03 -0.38122E+03 -0.51999E+03 1952 0.157E+01 0.178E+02
DAV: 71 0.654444442583E+03 0.30956E+03 -0.47370E+03 1816 0.912E+01 0.129E+02
DAV: 72 0.589130883720E+03 -0.65314E+02 -0.20844E+02 2160 0.303E+01 0.115E+02
DAV: 73 0.517665807531E+03 -0.71465E+02 -0.14789E+02 2008 0.268E+01 0.871E+01
DAV: 74 0.499327711209E+03 -0.18338E+02 -0.49722E+01 2040 0.154E+01 0.688E+01
DAV: 75 0.487385495209E+03 -0.11942E+02 -0.20453E+01 1960 0.102E+01 0.614E+01
DAV: 76 0.491146895590E+03 0.37614E+01 -0.13263E+02 1720 0.305E+01 0.665E+01
DAV: 77 0.483217639882E+03 -0.79293E+01 -0.28550E+01 1672 0.115E+01 0.658E+01
DAV: 78 0.478917771861E+03 -0.42999E+01 -0.10596E+01 1960 0.707E+00 0.509E+01
DAV: 79 0.474544108470E+03 -0.43737E+01 -0.74937E+00 1744 0.668E+00 0.414E+01
-----------------------------------------------------------------------------
| |
| 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-task14380"
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
*****************************