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 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 0.109712572512E+04 0.10971E+04 -0.38423E+04 1408 0.923E+02
DAV: 2 0.460691887576E+03 -0.63643E+03 -0.61273E+03 1896 0.179E+02
DAV: 3 0.338243695712E+03 -0.12245E+03 -0.11631E+03 2272 0.672E+01
DAV: 4 0.320497741550E+03 -0.17746E+02 -0.17198E+02 2224 0.244E+01
DAV: 5 0.319776425163E+03 -0.72132E+00 -0.71727E+00 1920 0.535E+00 0.112E+03
DAV: 6 0.275149076362E+03 -0.44627E+02 -0.17901E+03 2288 0.665E+01 0.424E+02
DAV: 7 0.372357078044E+03 0.97208E+02 -0.63393E+02 2408 0.506E+01 0.206E+02
DAV: 8 0.372626049843E+03 0.26897E+00 -0.20264E+02 2144 0.260E+01 0.321E+02
DAV: 9 0.373545873384E+03 0.91982E+00 -0.31666E+01 2256 0.955E+00 0.371E+02
DAV: 10 0.380639068073E+03 0.70932E+01 -0.21431E+01 1864 0.743E+00 0.404E+02
DAV: 11 0.380134288019E+03 -0.50478E+00 -0.20625E+01 2016 0.849E+00 0.444E+02
DAV: 12 0.379344919424E+03 -0.78937E+00 -0.43426E+01 2088 0.144E+01 0.269E+02
DAV: 13 0.378393524225E+03 -0.95140E+00 -0.10049E+01 1872 0.653E+00 0.203E+02
DAV: 14 0.383141872783E+03 0.47483E+01 -0.17243E+01 1960 0.932E+00 0.178E+02
DAV: 15 0.383890543154E+03 0.74867E+00 -0.35848E+00 1872 0.361E+00 0.175E+02
DAV: 16 0.384136600569E+03 0.24606E+00 -0.43869E-01 2128 0.131E+00 0.178E+02
DAV: 17 0.382795002237E+03 -0.13416E+01 -0.55588E-01 1960 0.119E+00 0.175E+02
DAV: 18 0.385165360272E+03 0.23704E+01 -0.13703E+01 1744 0.700E+00 0.164E+02
DAV: 19 0.396169223931E+03 0.11004E+02 -0.24984E+01 1608 0.103E+01 0.213E+02
DAV: 20 0.406118194113E+03 0.99490E+01 -0.18875E+01 1992 0.910E+00 0.244E+02
DAV: 21 0.398173304245E+03 -0.79449E+01 -0.20185E+01 2040 0.982E+00 0.973E+01
DAV: 22 0.416039068154E+03 0.17866E+02 -0.18443E+01 1616 0.103E+01 0.146E+02
DAV: 23 0.414662239924E+03 -0.13768E+01 -0.20397E+00 2032 0.320E+00 0.173E+02
DAV: 24 0.407376270022E+03 -0.72860E+01 -0.13704E+00 1816 0.278E+00 0.142E+02
DAV: 25 0.405478526792E+03 -0.18977E+01 -0.49231E-01 1952 0.154E+00 0.122E+02
DAV: 26 0.392656641527E+03 -0.12822E+02 -0.19315E+01 1728 0.836E+00 0.107E+02
DAV: 27 0.394777561451E+03 0.21209E+01 -0.31927E+00 1968 0.381E+00 0.127E+02
DAV: 28 0.395645011081E+03 0.86745E+00 -0.17901E+00 1904 0.322E+00 0.173E+02
DAV: 29 0.394660971777E+03 -0.98404E+00 -0.81687E-01 1832 0.218E+00 0.192E+02
DAV: 30 0.395313071022E+03 0.65210E+00 -0.75001E-01 1568 0.217E+00 0.183E+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-task14242"
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
*****************************