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 0.334576160186E+04 0.33458E+04 -0.38239E+04 1408 0.924E+02
DAV: 2 0.271193816623E+04 -0.63382E+03 -0.60690E+03 1896 0.182E+02
DAV: 3 0.255924267263E+04 -0.15270E+03 -0.14193E+03 2456 0.681E+01
DAV: 4 0.252224700448E+04 -0.36996E+02 -0.36383E+02 2032 0.345E+01
DAV: 5 0.252098361960E+04 -0.12634E+01 -0.12584E+01 1832 0.850E+00 0.128E+03
DAV: 6 0.247705845957E+04 -0.43925E+02 -0.12630E+03 2208 0.605E+01 0.475E+02
DAV: 7 0.259395619292E+04 0.11690E+03 -0.10654E+03 2424 0.472E+01 0.215E+02
DAV: 8 0.262205407027E+04 0.28098E+02 -0.27634E+02 1984 0.375E+01 0.302E+02
DAV: 9 0.261682854605E+04 -0.52255E+01 -0.42759E+01 2144 0.122E+01 0.349E+02
DAV: 10 0.261473404359E+04 -0.20945E+01 -0.67565E+00 2208 0.412E+00 0.354E+02
DAV: 11 0.260243362761E+04 -0.12300E+02 -0.41895E+01 2232 0.121E+01 0.156E+02
DAV: 12 0.261324691907E+04 0.10813E+02 -0.93082E+00 1864 0.617E+00 0.114E+02
DAV: 13 0.262833105122E+04 0.15084E+02 -0.17974E+01 2128 0.745E+00 0.247E+02
DAV: 14 0.262945878107E+04 0.11277E+01 -0.46014E+00 1968 0.491E+00 0.322E+02
DAV: 15 0.263150757759E+04 0.20488E+01 -0.17459E+00 2152 0.285E+00 0.333E+02
DAV: 16 0.263283500655E+04 0.13274E+01 -0.92410E-01 2400 0.163E+00 0.350E+02
DAV: 17 0.263285833362E+04 0.23327E-01 -0.13926E-01 2272 0.685E-01 0.361E+02
DAV: 18 0.263290612090E+04 0.47787E-01 -0.31132E-01 2152 0.119E+00 0.345E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 19 0.263288733384E+04 -0.18787E-01 -0.74835E-01 1968 0.106E+00 0.337E+02
DAV: 20 0.263219803719E+04 -0.68930E+00 -0.22170E+00 2032 0.219E+00 0.318E+02
DAV: 21 0.263149640452E+04 -0.70163E+00 -0.56148E-01 2048 0.127E+00 0.304E+02
DAV: 22 0.263274777537E+04 0.12514E+01 -0.15406E+00 2176 0.213E+00 0.310E+02
DAV: 23 0.263284627089E+04 0.98496E-01 -0.32425E+00 2160 0.268E+00 0.307E+02
DAV: 24 0.263326837681E+04 0.42211E+00 -0.16308E+00 1944 0.179E+00 0.312E+02
DAV: 25 0.263281699613E+04 -0.45138E+00 -0.84666E-01 2216 0.145E+00 0.303E+02
DAV: 26 0.263337019258E+04 0.55320E+00 -0.12691E+00 1960 0.248E+00 0.277E+02
DAV: 27 0.263292860302E+04 -0.44159E+00 -0.56522E-01 1792 0.171E+00 0.282E+02
DAV: 28 0.263389081074E+04 0.96221E+00 -0.71886E-01 1960 0.187E+00 0.263E+02
DAV: 29 0.263344354937E+04 -0.44726E+00 -0.64529E-01 2016 0.177E+00 0.245E+02
DAV: 30 0.263502796328E+04 0.15844E+01 -0.15093E+00 1936 0.267E+00 0.229E+02
DAV: 31 0.263494969574E+04 -0.78268E-01 -0.19148E-01 1904 0.106E+00 0.234E+02
DAV: 32 0.263815307565E+04 0.32034E+01 -0.57707E+00 1872 0.472E+00 0.203E+02
DAV: 33 0.263970517592E+04 0.15521E+01 -0.21313E+00 2128 0.255E+00 0.201E+02
DAV: 34 0.263793051124E+04 -0.17747E+01 -0.25821E+00 1728 0.235E+00 0.216E+02
DAV: 35 0.263838653732E+04 0.45603E+00 -0.11729E+00 1824 0.172E+00 0.222E+02
DAV: 36 0.263898746731E+04 0.60093E+00 -0.20733E-01 1648 0.125E+00 0.221E+02
DAV: 37 0.263902504297E+04 0.37576E-01 -0.25703E-02 2112 0.363E-01 0.221E+02
DAV: 38 0.263899454241E+04 -0.30501E-01 -0.31798E-03 2224 0.125E-01 0.222E+02
DAV: 39 0.263900867655E+04 0.14134E-01 -0.54353E-03 1696 0.161E-01 0.222E+02
DAV: 40 0.263904842064E+04 0.39744E-01 -0.24112E+00 2136 0.230E+00 0.211E+02
DAV: 41 0.263904696850E+04 -0.14521E-02 -0.53363E-01 1808 0.136E+00 0.209E+02
DAV: 42 0.263857427704E+04 -0.47269E+00 -0.95996E-02 2056 0.707E-01 0.210E+02
DAV: 43 0.263841107397E+04 -0.16320E+00 -0.48787E-01 1880 0.116E+00 0.213E+02
DAV: 44 0.263956688582E+04 0.11558E+01 -0.33144E-01 1776 0.146E+00 0.215E+02
DAV: 45 0.264034122717E+04 0.77434E+00 -0.13819E-01 1824 0.973E-01 0.210E+02
DAV: 46 0.264031419707E+04 -0.27030E-01 -0.50038E-02 2080 0.508E-01 0.209E+02
DAV: 47 0.264000709197E+04 -0.30711E+00 -0.11917E-01 1840 0.851E-01 0.210E+02
DAV: 48 0.263969177580E+04 -0.31532E+00 -0.96633E-02 1672 0.759E-01 0.214E+02
DAV: 49 0.264026379221E+04 0.57202E+00 -0.82751E-02 1960 0.674E-01 0.210E+02
DAV: 50 0.264044037433E+04 0.17658E+00 -0.10928E-01 2128 0.622E-01 0.209E+02
DAV: 51 0.266112575010E+04 0.20685E+02 -0.73533E+01 1656 0.230E+01 0.332E+02
DAV: 52 0.264497821271E+04 -0.16148E+02 -0.32851E+01 1928 0.120E+01 0.344E+02
DAV: 53 0.264136044704E+04 -0.36178E+01 -0.54958E+00 2120 0.499E+00 0.395E+02
DAV: 54 0.264251581555E+04 0.11554E+01 -0.30804E+00 2000 0.360E+00 0.404E+02
DAV: 55 0.264298675220E+04 0.47094E+00 -0.31378E+00 2088 0.326E+00 0.409E+02
DAV: 56 0.268958510831E+04 0.46598E+02 -0.21787E+02 1608 0.321E+01 0.413E+02
DAV: 57 0.267643161391E+04 -0.13153E+02 -0.27735E+01 1552 0.125E+01 0.398E+02
DAV: 58 -0.995211592221E+04 -0.12629E+05 -0.10498E+05 2104 0.109E+03 0.579E+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 = 13 2 16 |
| |
| ----> 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-task14970"
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
*****************************