Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
Using device 0 (rank 0, local rank 0, 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 0.127675842989E+04 0.12768E+04 -0.38267E+04 1408 0.923E+02
DAV: 2 0.656210289851E+03 -0.62055E+03 -0.59644E+03 1944 0.177E+02
DAV: 3 0.531766191502E+03 -0.12444E+03 -0.11106E+03 2240 0.657E+01
DAV: 4 0.510661432964E+03 -0.21105E+02 -0.20757E+02 2232 0.261E+01
DAV: 5 0.509656438666E+03 -0.10050E+01 -0.99196E+00 2208 0.604E+00 0.119E+03
DAV: 6 0.513967407159E+03 0.43110E+01 -0.54272E+02 2424 0.511E+01 0.279E+02
DAV: 7 0.310811754616E+03 -0.20316E+03 -0.28610E+03 2624 0.784E+01 0.668E+02
DAV: 8 0.448017259072E+03 0.13721E+03 -0.74531E+02 1936 0.641E+01 0.699E+02
DAV: 9 0.474507157496E+03 0.26490E+02 -0.11429E+02 1960 0.216E+01 0.388E+02
DAV: 10 0.545859579449E+03 0.71352E+02 -0.11227E+02 2168 0.220E+01 0.168E+02
DAV: 11 0.571442318925E+03 0.25583E+02 -0.83394E+01 2128 0.231E+01 0.571E+01
DAV: 12 0.573806130695E+03 0.23638E+01 -0.28909E+01 2000 0.128E+01 0.614E+01
DAV: 13 0.580609628784E+03 0.68035E+01 -0.39196E+01 2176 0.150E+01 0.571E+01
DAV: 14 0.579705065083E+03 -0.90456E+00 -0.16692E+01 1952 0.622E+00 0.686E+01
DAV: 15 0.580205330656E+03 0.50027E+00 -0.41592E+00 2056 0.327E+00 0.693E+01
DAV: 16 0.580190486386E+03 -0.14844E-01 -0.24971E-01 2008 0.115E+00 0.673E+01
DAV: 17 0.580010956519E+03 -0.17953E+00 -0.36596E-02 2624 0.429E-01 0.670E+01
DAV: 18 0.580309911684E+03 0.29896E+00 -0.65952E-02 2096 0.427E-01 0.654E+01
DAV: 19 0.583661405855E+03 0.33515E+01 -0.34466E+00 2584 0.547E+00 0.658E+01
DAV: 20 0.581235892409E+03 -0.24255E+01 -0.10647E+01 2512 0.784E+00 0.898E+01
DAV: 21 0.577877606205E+03 -0.33583E+01 -0.84689E+00 1968 0.418E+00 0.104E+02
DAV: 22 0.577911809624E+03 0.34203E-01 -0.21393E+00 2232 0.198E+00 0.115E+02
DAV: 23 0.579006383404E+03 0.10946E+01 -0.12446E+00 2120 0.151E+00 0.110E+02
DAV: 24 0.579248159652E+03 0.24178E+00 -0.65337E-01 2056 0.113E+00 0.119E+02
DAV: 25 0.579572803272E+03 0.32464E+00 -0.55955E-02 1816 0.565E-01 0.119E+02
DAV: 26 0.579502820044E+03 -0.69983E-01 -0.11357E-02 2320 0.272E-01 0.119E+02
DAV: 27 0.577636186220E+03 -0.18666E+01 -0.58396E-01 2288 0.120E+00 0.132E+02
DAV: 28 0.577027670815E+03 -0.60852E+00 -0.81520E-01 1896 0.183E+00 0.133E+02
DAV: 29 0.577260454365E+03 0.23278E+00 -0.13467E-01 1576 0.102E+00 0.140E+02
DAV: 30 0.577933158325E+03 0.67270E+00 -0.75560E-02 2336 0.485E-01 0.141E+02
DAV: 31 0.577588768673E+03 -0.34439E+00 -0.26526E-01 1952 0.810E-01 0.150E+02
DAV: 32 0.577819372784E+03 0.23060E+00 -0.11559E-01 2000 0.665E-01 0.152E+02
DAV: 33 0.577391440534E+03 -0.42793E+00 -0.82619E-01 1920 0.195E+00 0.156E+02
DAV: 34 0.576754509539E+03 -0.63693E+00 -0.23383E-01 1880 0.111E+00 0.160E+02
DAV: 35 0.576726154195E+03 -0.28355E-01 -0.33764E-02 2216 0.552E-01 0.164E+02
DAV: 36 0.576670331830E+03 -0.55822E-01 -0.18387E-02 2408 0.278E-01 0.167E+02
DAV: 37 0.577052949431E+03 0.38262E+00 -0.78032E-02 2128 0.570E-01 0.168E+02
DAV: 38 0.575867539875E+03 -0.11854E+01 -0.27448E-01 2352 0.917E-01 0.175E+02
DAV: 39 0.574203431022E+03 -0.16641E+01 -0.51511E-01 2304 0.105E+00 0.176E+02
DAV: 40 0.574574364859E+03 0.37093E+00 -0.11994E-01 1960 0.782E-01 0.172E+02
DAV: 41 0.574916007906E+03 0.34164E+00 -0.22322E-01 1824 0.102E+00 0.177E+02
DAV: 42 0.575251955443E+03 0.33595E+00 -0.83495E-02 2120 0.583E-01 0.177E+02
DAV: 43 0.575529194322E+03 0.27724E+00 -0.24731E-02 2024 0.404E-01 0.173E+02
DAV: 44 0.575162527132E+03 -0.36667E+00 -0.15489E-01 1608 0.570E-01 0.169E+02
DAV: 45 0.575176387733E+03 0.13861E-01 -0.11879E-02 1672 0.243E-01 0.171E+02
DAV: 46 0.575217859262E+03 0.41472E-01 -0.39639E-02 1840 0.385E-01 0.169E+02
DAV: 47 0.575169918266E+03 -0.47941E-01 -0.42287E-01 1912 0.114E+00 0.164E+02
DAV: 48 0.574718233029E+03 -0.45169E+00 -0.60910E-01 1688 0.138E+00 0.173E+02
DAV: 49 0.574893655652E+03 0.17542E+00 -0.62291E+00 1408 0.515E+00 0.172E+02
DAV: 50 0.576077354782E+03 0.11837E+01 -0.16982E+00 2184 0.273E+00 0.185E+02
DAV: 51 0.597190369579E+03 0.21113E+02 -0.22136E+02 1728 0.281E+01 0.172E+02
DAV: 52 0.594724762949E+03 -0.24656E+01 -0.30144E+01 2200 0.102E+01 0.103E+02
DAV: 53 0.594640105828E+03 -0.84657E-01 -0.52614E+00 2152 0.460E+00 0.120E+02
DAV: 54 0.594791204807E+03 0.15110E+00 -0.68734E-01 2280 0.156E+00 0.125E+02
DAV: 55 0.594180767401E+03 -0.61044E+00 -0.20324E-01 2192 0.115E+00 0.127E+02
DAV: 56 0.601403968371E+03 0.72232E+01 -0.15228E+01 1680 0.798E+00 0.134E+02
DAV: 57 0.609171103096E+03 0.77671E+01 -0.47976E+00 1872 0.536E+00 0.156E+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-task14277"
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
*****************************