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
Using device 1 (rank 1, local rank 1, 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 0.134821769926E+04 0.13482E+04 -0.38002E+04 1408 0.922E+02
DAV: 2 0.740722140413E+03 -0.60750E+03 -0.58219E+03 1920 0.176E+02
DAV: 3 0.590507218302E+03 -0.15021E+03 -0.14310E+03 2680 0.687E+01
DAV: 4 0.571479074192E+03 -0.19028E+02 -0.18761E+02 2040 0.262E+01
DAV: 5 0.570791257730E+03 -0.68782E+00 -0.68425E+00 2112 0.630E+00 0.135E+03
DAV: 6 0.589630660706E+03 0.18839E+02 -0.10828E+03 2392 0.693E+01 0.314E+02
DAV: 7 0.609742007492E+03 0.20111E+02 -0.40694E+02 2312 0.419E+01 0.241E+02
DAV: 8 0.633766752846E+03 0.24025E+02 -0.41695E+02 2104 0.423E+01 0.194E+02
DAV: 9 0.648146081697E+03 0.14379E+02 -0.10873E+02 1920 0.193E+01 0.224E+02
DAV: 10 0.648559547932E+03 0.41347E+00 -0.15093E+01 2264 0.733E+00 0.290E+02
DAV: 11 0.624109133668E+03 -0.24450E+02 -0.16699E+02 2248 0.282E+01 0.297E+02
DAV: 12 0.650850309854E+03 0.26741E+02 -0.90767E+01 1848 0.182E+01 0.335E+02
DAV: 13 0.654960948398E+03 0.41106E+01 -0.38409E+01 1976 0.138E+01 0.307E+02
DAV: 14 0.655809524172E+03 0.84858E+00 -0.89210E+00 1816 0.561E+00 0.279E+02
DAV: 15 0.658044562965E+03 0.22350E+01 -0.65464E+00 1832 0.409E+00 0.242E+02
DAV: 16 0.661144895331E+03 0.31003E+01 -0.61535E+00 2344 0.567E+00 0.215E+02
DAV: 17 0.661094332261E+03 -0.50563E-01 -0.26882E+00 1856 0.286E+00 0.194E+02
DAV: 18 0.661463278310E+03 0.36895E+00 -0.12307E+00 1856 0.236E+00 0.206E+02
DAV: 19 0.664080935691E+03 0.26177E+01 -0.19371E+00 2000 0.289E+00 0.222E+02
DAV: 20 0.668235834890E+03 0.41549E+01 -0.16773E+01 1960 0.818E+00 0.204E+02
DAV: 21 0.669012478317E+03 0.77664E+00 -0.35491E+00 1944 0.340E+00 0.173E+02
DAV: 22 0.669007266129E+03 -0.52122E-02 -0.81993E-01 2136 0.133E+00 0.166E+02
DAV: 23 0.668633629187E+03 -0.37364E+00 -0.21689E+00 1888 0.226E+00 0.169E+02
DAV: 24 0.670234459035E+03 0.16008E+01 -0.18277E+01 1528 0.592E+00 0.150E+02
DAV: 25 0.671734980547E+03 0.15005E+01 -0.23750E+00 1864 0.254E+00 0.140E+02
DAV: 26 0.673973621838E+03 0.22386E+01 -0.34060E+00 1696 0.352E+00 0.130E+02
DAV: 27 0.674169543870E+03 0.19592E+00 -0.22468E-01 1792 0.114E+00 0.130E+02
DAV: 28 0.670499223372E+03 -0.36703E+01 -0.44037E+00 1736 0.378E+00 0.114E+02
DAV: 29 0.670467571961E+03 -0.31651E-01 -0.32615E-01 1944 0.111E+00 0.115E+02
DAV: 30 0.670613815653E+03 0.14624E+00 -0.37012E-02 2272 0.389E-01 0.115E+02
DAV: 31 0.670824332841E+03 0.21052E+00 -0.55527E-02 1840 0.406E-01 0.115E+02
DAV: 32 0.670945435080E+03 0.12110E+00 -0.29613E-02 1760 0.267E-01 0.115E+02
DAV: 33 0.671010008431E+03 0.64573E-01 -0.86781E-02 1632 0.543E-01 0.112E+02
DAV: 34 0.671014772013E+03 0.47636E-02 -0.65575E-02 1944 0.480E-01 0.108E+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-task14400"
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
*****************************