Using device 1 (rank 1, local rank 1, local size 3) : Tesla P100-PCIE-12GB
Using device 2 (rank 2, local rank 2, local size 3) : Quadro GP100
Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-12GB
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on 1 cores, 3 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 SiH O
POSCAR found : 3 types and 35 ions
NWRITE = 1
NWRITE = 1
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 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 0.177956511959E+04 0.17796E+04 -0.38762E+04 1680 0.778E+02
DAV: 2 0.109092832781E+04 -0.68864E+03 -0.64641E+03 2370 0.165E+02
DAV: 3 0.918753729796E+03 -0.17217E+03 -0.16706E+03 3045 0.689E+01
DAV: 4 0.904954542413E+03 -0.13799E+02 -0.13528E+02 2406 0.217E+01
DAV: 5 0.904430786455E+03 -0.52376E+00 -0.52179E+00 2496 0.511E+00 0.125E+03
DAV: 6 0.970300172248E+03 0.65869E+02 -0.84828E+02 2781 0.592E+01 0.379E+02
DAV: 7 0.979604871688E+03 0.93047E+01 -0.29577E+02 2463 0.378E+01 0.234E+02
DAV: 8 0.973491317162E+03 -0.61136E+01 -0.57220E+02 2667 0.481E+01 0.156E+02
DAV: 9 0.104088871914E+04 0.67397E+02 -0.13587E+02 2334 0.223E+01 0.145E+02
DAV: 10 0.104040755546E+04 -0.48116E+00 -0.32797E+01 2316 0.101E+01 0.255E+02
DAV: 11 0.104026371864E+04 -0.14384E+00 -0.21202E+00 2685 0.287E+00 0.263E+02
DAV: 12 0.104025350302E+04 -0.10216E-01 -0.21701E-01 2505 0.852E-01 0.249E+02
DAV: 13 0.104160484307E+04 0.13513E+01 -0.15630E+00 2595 0.149E+00 0.280E+02
DAV: 14 0.104495200549E+04 0.33472E+01 -0.48942E+00 2091 0.490E+00 0.279E+02
DAV: 15 0.104384805994E+04 -0.11039E+01 -0.23427E+00 2037 0.263E+00 0.248E+02
DAV: 16 0.104102431549E+04 -0.28237E+01 -0.16554E+01 1992 0.969E+00 0.222E+02
DAV: 17 0.104629703239E+04 0.52727E+01 -0.16457E+01 2100 0.838E+00 0.234E+02
DAV: 18 0.104614471876E+04 -0.15231E+00 -0.28261E+00 2577 0.313E+00 0.220E+02
DAV: 19 0.103933160172E+04 -0.68131E+01 -0.63645E+00 1944 0.492E+00 0.212E+02
DAV: 20 0.103762852018E+04 -0.17031E+01 -0.49290E+00 2505 0.409E+00 0.230E+02
DAV: 21 0.103646308035E+04 -0.11654E+01 -0.44549E+00 2076 0.429E+00 0.205E+02
DAV: 22 0.104042809003E+04 0.39650E+01 -0.23345E+01 1986 0.987E+00 0.167E+02
DAV: 23 0.104335039517E+04 0.29223E+01 -0.93994E+00 2487 0.681E+00 0.155E+02
DAV: 24 0.103655966810E+04 -0.67907E+01 -0.32439E+00 1983 0.412E+00 0.156E+02
DAV: 25 0.103575861958E+04 -0.80105E+00 -0.16153E+00 2214 0.279E+00 0.145E+02
DAV: 26 0.104434416396E+04 0.85855E+01 -0.10124E+01 2145 0.684E+00 0.149E+02
DAV: 27 0.104378790804E+04 -0.55626E+00 -0.16485E+00 2388 0.276E+00 0.153E+02
DAV: 28 0.104154480016E+04 -0.22431E+01 -0.75624E-01 2100 0.202E+00 0.142E+02
DAV: 29 0.104400541774E+04 0.24606E+01 -0.19743E+00 2118 0.314E+00 0.123E+02
DAV: 30 0.104464529670E+04 0.63988E+00 -0.59292E-01 2595 0.160E+00 0.123E+02
DAV: 31 0.104344664940E+04 -0.11986E+01 -0.11282E-01 1929 0.863E-01 0.124E+02
DAV: 32 0.104210756935E+04 -0.13391E+01 -0.15530E-01 2136 0.898E-01 0.121E+02
DAV: 33 0.103832448807E+04 -0.37831E+01 -0.82659E-01 2199 0.199E+00 0.115E+02
DAV: 34 0.103629121809E+04 -0.20333E+01 -0.51702E-01 2622 0.141E+00 0.113E+02
DAV: 35 0.103464272662E+04 -0.16485E+01 -0.39845E-01 2145 0.133E+00 0.112E+02
DAV: 36 0.103400495111E+04 -0.63778E+00 -0.58941E-01 1974 0.154E+00 0.111E+02
DAV: 37 0.103312303929E+04 -0.88191E+00 -0.17903E+00 1758 0.259E+00 0.101E+02
DAV: 38 0.103244652247E+04 -0.67652E+00 -0.62502E-01 2181 0.156E+00 0.993E+01
DAV: 39 0.103115349919E+04 -0.12930E+01 -0.72151E-01 2031 0.167E+00 0.987E+01
DAV: 40 0.102738136428E+04 -0.37721E+01 -0.16765E+00 2415 0.254E+00 0.105E+02
DAV: 41 0.102724287244E+04 -0.13849E+00 -0.20055E-01 2289 0.904E-01 0.106E+02
DAV: 42 0.102725704590E+04 0.14173E-01 -0.10722E-02 2811 0.208E-01 0.107E+02
DAV: 43 0.102723171259E+04 -0.25333E-01 -0.11389E-03 2478 0.779E-02 0.107E+02
DAV: 44 0.102714659804E+04 -0.85115E-01 -0.26100E-02 1866 0.357E-01 0.106E+02
DAV: 45 0.102781333970E+04 0.66674E+00 -0.14260E+00 1815 0.247E+00 0.935E+01
DAV: 46 0.102782170862E+04 0.83689E-02 -0.14357E+00 2100 0.247E+00 0.839E+01
DAV: 47 0.102553263964E+04 -0.22891E+01 -0.66757E-01 2127 0.168E+00 0.918E+01
DAV: 48 0.102486062242E+04 -0.67202E+00 -0.42869E-01 2208 0.132E+00 0.884E+01
DAV: 49 0.102382946710E+04 -0.10312E+01 -0.14882E-01 2361 0.786E-01 0.892E+01
DAV: 50 0.102262897900E+04 -0.12005E+01 -0.19802E-01 2046 0.893E-01 0.895E+01
DAV: 51 0.102253839182E+04 -0.90587E-01 -0.56016E-01 1938 0.157E+00 0.935E+01
DAV: 52 0.102217343305E+04 -0.36496E+00 -0.16580E-01 2055 0.830E-01 0.928E+01
DAV: 53 0.102210369468E+04 -0.69738E-01 -0.60516E-02 2253 0.461E-01 0.917E+01
DAV: 54 0.102207960569E+04 -0.24089E-01 -0.40421E-02 2145 0.430E-01 0.909E+01
DAV: 55 0.102105930078E+04 -0.10203E+01 -0.10233E-01 2118 0.701E-01 0.883E+01
DAV: 56 0.102784526524E+04 0.67860E+01 -0.54446E+01 1887 0.150E+01 0.122E+02
DAV: 57 0.102856046793E+04 0.71520E+00 -0.90688E+00 2160 0.604E+00 0.160E+02
DAV: 58 0.102988655231E+04 0.13261E+01 -0.20476E+00 2202 0.315E+00 0.152E+02
DAV: 59 0.102798057374E+04 -0.19060E+01 -0.64808E+00 1755 0.568E+00 0.157E+02
DAV: 60 0.102642326953E+04 -0.15573E+01 -0.45940E+00 1704 0.457E+00 0.160E+02
DAV: 61 0.102442453865E+04 -0.19987E+01 -0.10978E+01 1833 0.759E+00 0.179E+02
DAV: 62 0.102852305323E+04 0.40985E+01 -0.38259E+00 1890 0.447E+00 0.198E+02
DAV: 63 0.103418967141E+04 0.56666E+01 -0.17860E+01 1755 0.984E+00 0.242E+02
DAV: 64 0.103543735099E+04 0.12477E+01 -0.42332E+00 2262 0.425E+00 0.262E+02
DAV: 65 0.103538551320E+04 -0.51838E-01 -0.70395E-01 2085 0.192E+00 0.253E+02
DAV: 66 0.103512638400E+04 -0.25913E+00 -0.25853E+01 2046 0.988E+00 0.276E+02
DAV: 67 0.103612721612E+04 0.10008E+01 -0.55285E+00 2118 0.471E+00 0.285E+02
DAV: 68 0.103671540115E+04 0.58819E+00 -0.10232E+00 2253 0.192E+00 0.284E+02
DAV: 69 0.103946782548E+04 0.27524E+01 -0.33941E+00 1692 0.382E+00 0.270E+02
DAV: 70 0.104728196841E+04 0.78141E+01 -0.79963E+00 1875 0.603E+00 0.259E+02
DAV: 71 -0.263417529097E+04 -0.36815E+04 -0.34042E+04 2550 0.846E+01 0.131E+04
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 72 0.105777938397E+04 0.36920E+04 -0.41861E+03 1863 0.452E+01 0.327E+02
DAV: 73 0.103749260047E+04 -0.20287E+02 -0.10812E+02 2163 0.187E+01 0.219E+02
DAV: 74 0.104140133961E+04 0.39087E+01 -0.25497E+01 1953 0.101E+01 0.223E+02
DAV: 75 0.104315065307E+04 0.17493E+01 -0.36894E+00 2244 0.383E+00 0.235E+02
DAV: 76 0.104513772265E+04 0.19871E+01 -0.35878E+01 1842 0.118E+01 0.158E+02
DAV: 77 0.103433415732E+04 -0.10804E+02 -0.13609E+02 2523 0.177E+01 0.383E+02
DAV: 78 0.106323576811E+04 0.28902E+02 -0.25004E+02 2079 0.278E+01 0.238E+02
DAV: 79 0.112524047425E+04 0.62005E+02 -0.29963E+03 1737 0.419E+02 0.236E+02
DAV: 80 -0.974045981275E+03 -0.20993E+04 -0.18185E+04 2964 0.281E+01 0.343E+03
DAV: 81 0.631718766432E+03 0.16058E+04 -0.19141E+03 1935 0.506E+01 0.355E+02
DAV: 82 0.109654888643E+04 0.46483E+03 -0.10781E+03 2067 0.408E+01 0.155E+02
DAV: 83 0.110302237550E+04 0.64735E+01 -0.54572E+01 2355 0.143E+01 0.320E+02
DAV: 84 -0.170143327964E+04 -0.28045E+04 -0.22344E+04 2613 0.219E+02 0.111E+04
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 85 -0.273066894628E+04 -0.10292E+04 -0.70980E+03 1890 0.177E+02 0.122E+04
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 86 0.109529872206E+04 0.38260E+04 -0.46384E+03 2316 0.445E+01 0.104E+02
DAV: 87 0.108573608914E+04 -0.95626E+01 -0.47897E+01 2037 0.142E+01 0.926E+01
DAV: 88 0.106845482769E+04 -0.17281E+02 -0.15287E+01 1983 0.776E+00 0.924E+01
DAV: 89 -0.220851152221E+05 -0.23154E+05 -0.21889E+05 3306 0.101E+03 0.176E+04
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
-----------------------------------------------------------------------------
| |
| 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 = 12 2 12 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/172.16.0.58-32000-task66243"
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 3 "/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64/vasp_gpu"
1
1
1
*****************************