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
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 0.146351397852E+04 0.14635E+04 -0.38510E+04 1408 0.923E+02
DAV: 2 0.810290305572E+03 -0.65322E+03 -0.62587E+03 1952 0.181E+02
DAV: 3 0.640857318147E+03 -0.16943E+03 -0.15625E+03 2584 0.739E+01
DAV: 4 0.613347168992E+03 -0.27510E+02 -0.26845E+02 2080 0.313E+01
DAV: 5 0.612150634103E+03 -0.11965E+01 -0.11776E+01 2232 0.757E+00 0.139E+03
DAV: 6 0.570757106043E+03 -0.41394E+02 -0.23198E+03 2504 0.798E+01 0.435E+02
DAV: 7 0.709464904925E+03 0.13871E+03 -0.75047E+02 2424 0.503E+01 0.176E+02
DAV: 8 0.724199309043E+03 0.14734E+02 -0.29053E+02 2096 0.356E+01 0.303E+02
DAV: 9 0.710468089813E+03 -0.13731E+02 -0.64976E+01 2152 0.150E+01 0.386E+02
DAV: 10 0.702207637297E+03 -0.82605E+01 -0.45578E+01 2112 0.124E+01 0.438E+02
DAV: 11 0.717469887785E+03 0.15262E+02 -0.14038E+02 2192 0.216E+01 0.256E+02
DAV: 12 0.721578083883E+03 0.41082E+01 -0.13480E+02 2200 0.186E+01 0.152E+02
DAV: 13 0.729024305467E+03 0.74462E+01 -0.50163E+01 2264 0.117E+01 0.167E+02
DAV: 14 0.730953344343E+03 0.19290E+01 -0.17825E+01 2136 0.664E+00 0.158E+02
DAV: 15 0.729140000170E+03 -0.18133E+01 -0.24124E+01 2336 0.752E+00 0.184E+02
DAV: 16 0.726749610959E+03 -0.23904E+01 -0.37025E+00 1992 0.302E+00 0.165E+02
DAV: 17 0.725983489274E+03 -0.76612E+00 -0.49279E+00 2120 0.211E+00 0.147E+02
DAV: 18 0.718362766188E+03 -0.76207E+01 -0.13291E+01 2048 0.426E+00 0.146E+02
DAV: 19 0.719972139630E+03 0.16094E+01 -0.22169E+00 1960 0.282E+00 0.151E+02
DAV: 20 0.720352668189E+03 0.38053E+00 -0.10259E+00 1968 0.183E+00 0.139E+02
DAV: 21 0.722341201707E+03 0.19885E+01 -0.19629E+00 1816 0.251E+00 0.141E+02
DAV: 22 0.737519393513E+03 0.15178E+02 -0.76021E+01 1520 0.138E+01 0.136E+02
DAV: 23 0.747228924580E+03 0.97095E+01 -0.14084E+01 1824 0.670E+00 0.117E+02
DAV: 24 0.747165420830E+03 -0.63504E-01 -0.17148E+00 2072 0.256E+00 0.124E+02
DAV: 25 0.747132084900E+03 -0.33336E-01 -0.11674E+00 2256 0.112E+00 0.117E+02
DAV: 26 0.747307163593E+03 0.17508E+00 -0.22136E+00 2128 0.136E+00 0.127E+02
DAV: 27 0.746295084355E+03 -0.10121E+01 -0.74532E-01 1896 0.142E+00 0.108E+02
DAV: 28 0.746970801903E+03 0.67572E+00 -0.37665E-01 1824 0.109E+00 0.101E+02
DAV: 29 0.750998090885E+03 0.40273E+01 -0.29168E+00 1592 0.331E+00 0.955E+01
DAV: 30 0.778261219126E+03 0.27263E+02 -0.39151E+03 1416 0.104E+03 0.324E+02
DAV: 31 0.752502856004E+03 -0.25758E+02 -0.36302E+01 1416 0.118E+01 0.932E+01
DAV: 32 -0.325365924977E+05 -0.33289E+05 -0.31700E+05 2304 0.895E+02 0.132E+04
-----------------------------------------------------------------------------
| |
| 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-task14079"
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
*****************************