Using device 2 (rank 2, local rank 2, 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 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 0.118293302573E+04 0.11829E+04 -0.38830E+04 1408 0.920E+02
DAV: 2 0.494259284672E+03 -0.68867E+03 -0.66223E+03 1912 0.186E+02
DAV: 3 0.331228562231E+03 -0.16303E+03 -0.15741E+03 2568 0.759E+01
DAV: 4 0.313551914267E+03 -0.17677E+02 -0.16832E+02 2160 0.249E+01
DAV: 5 0.312108236933E+03 -0.14437E+01 -0.14106E+01 2272 0.736E+00 0.141E+03
DAV: 6 0.332062614612E+03 0.19954E+02 -0.12141E+03 2568 0.758E+01 0.309E+02
DAV: 7 0.367297499299E+03 0.35235E+02 -0.92877E+02 2136 0.587E+01 0.119E+02
DAV: 8 0.386876576566E+03 0.19579E+02 -0.47910E+02 2176 0.497E+01 0.101E+02
DAV: 9 0.407223975105E+03 0.20347E+02 -0.16953E+02 1960 0.299E+01 0.119E+02
DAV: 10 0.404880547872E+03 -0.23434E+01 -0.42757E+01 1960 0.134E+01 0.110E+02
DAV: 11 0.409356293813E+03 0.44757E+01 -0.25637E+01 2136 0.939E+00 0.836E+01
DAV: 12 0.380759953401E+03 -0.28596E+02 -0.18249E+02 2192 0.194E+01 0.131E+02
DAV: 13 0.396704178507E+03 0.15944E+02 -0.37117E+01 1848 0.107E+01 0.665E+01
DAV: 14 0.398483619623E+03 0.17794E+01 -0.36481E+01 2000 0.823E+00 0.658E+01
DAV: 15 0.405124965543E+03 0.66413E+01 -0.11478E+01 1768 0.420E+00 0.654E+01
DAV: 16 0.405416300752E+03 0.29134E+00 -0.84904E+00 1856 0.335E+00 0.549E+01
DAV: 17 0.409539961262E+03 0.41237E+01 -0.19457E+00 2008 0.220E+00 0.473E+01
DAV: 18 0.412857098039E+03 0.33171E+01 -0.93135E+00 1760 0.285E+00 0.404E+01
DAV: 19 0.412972255562E+03 0.11516E+00 -0.26365E-01 1904 0.101E+00 0.387E+01
DAV: 20 0.412685985153E+03 -0.28627E+00 -0.15109E-01 1736 0.705E-01 0.403E+01
DAV: 21 0.411479680514E+03 -0.12063E+01 -0.11033E+00 1824 0.137E+00 0.450E+01
DAV: 22 0.411265930887E+03 -0.21375E+00 -0.19141E+00 1776 0.131E+00 0.540E+01
DAV: 23 0.419733654842E+03 0.84677E+01 -0.32309E+01 1536 0.595E+00 0.643E+01
DAV: 24 0.425222605183E+03 0.54890E+01 -0.72760E+00 1520 0.448E+00 0.692E+01
DAV: 25 0.423356494399E+03 -0.18661E+01 -0.74245E+00 1600 0.495E+00 0.573E+01
DAV: 26 0.427378282700E+03 0.40218E+01 -0.82296E+00 1656 0.473E+00 0.474E+01
DAV: 27 0.420729021326E+03 -0.66493E+01 -0.51530E+00 1544 0.324E+00 0.423E+01
DAV: 28 0.419707643851E+03 -0.10214E+01 -0.70846E-01 1712 0.152E+00 0.383E+01
DAV: 29 0.416957501380E+03 -0.27501E+01 -0.82476E+00 1496 0.383E+00 0.316E+01
DAV: 30 0.417034045413E+03 0.76544E-01 -0.34446E-01 1944 0.103E+00 0.299E+01
DAV: 31 0.416937512104E+03 -0.96533E-01 -0.80352E-02 1976 0.460E-01 0.290E+01
DAV: 32 0.416907369856E+03 -0.30142E-01 -0.11376E-01 1768 0.462E-01 0.289E+01
DAV: 33 0.416896021419E+03 -0.11348E-01 -0.79119E-03 2088 0.148E-01 0.289E+01
DAV: 34 0.416842085454E+03 -0.53936E-01 -0.26852E-02 1696 0.253E-01 0.291E+01
DAV: 35 0.417060214131E+03 0.21813E+00 -0.13701E+00 1776 0.178E+00 0.318E+01
DAV: 36 0.415759378551E+03 -0.13008E+01 -0.35888E+00 1776 0.238E+00 0.333E+01
DAV: 37 0.415688386316E+03 -0.70992E-01 -0.16207E-01 2032 0.740E-01 0.341E+01
DAV: 38 0.415749840216E+03 0.61454E-01 -0.12492E-02 2096 0.202E-01 0.340E+01
DAV: 39 0.415591988650E+03 -0.15785E+00 -0.42716E-02 1856 0.356E-01 0.347E+01
DAV: 40 0.415540018453E+03 -0.51970E-01 -0.74545E-02 1864 0.417E-01 0.349E+01
DAV: 41 0.415740396611E+03 0.20038E+00 -0.30766E-01 1904 0.726E-01 0.337E+01
DAV: 42 0.416358460137E+03 0.61806E+00 -0.57541E+00 1768 0.277E+00 0.308E+01
DAV: 43 0.416227298114E+03 -0.13116E+00 -0.34762E-01 1856 0.948E-01 0.297E+01
DAV: 44 0.416888692933E+03 0.66139E+00 -0.72774E-01 1664 0.125E+00 0.299E+01
DAV: 45 0.416657870974E+03 -0.23082E+00 -0.13004E-01 1816 0.466E-01 0.308E+01
-----------------------------------------------------------------------------
| |
| 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-task12864"
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
*****************************