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
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 0.169082808607E+04 0.16908E+04 -0.38498E+04 1432 0.923E+02
DAV: 2 0.103170072086E+04 -0.65913E+03 -0.63280E+03 1984 0.182E+02
DAV: 3 0.869324162730E+03 -0.16238E+03 -0.15590E+03 2264 0.724E+01
DAV: 4 0.842029053845E+03 -0.27295E+02 -0.26944E+02 2000 0.313E+01
DAV: 5 0.841079998938E+03 -0.94905E+00 -0.94432E+00 1904 0.750E+00 0.125E+03
DAV: 6 0.860465229231E+03 0.19385E+02 -0.14741E+03 2168 0.617E+01 0.485E+02
DAV: 7 0.943994156620E+03 0.83529E+02 -0.18487E+02 2048 0.270E+01 0.172E+02
DAV: 8 0.942033892013E+03 -0.19603E+01 -0.49185E+01 2208 0.141E+01 0.349E+02
DAV: 9 0.943463507227E+03 0.14296E+01 -0.12375E+01 2616 0.464E+00 0.376E+02
DAV: 10 0.939164955270E+03 -0.42986E+01 -0.18276E+01 2504 0.644E+00 0.359E+02
DAV: 11 0.937304597013E+03 -0.18604E+01 -0.77383E+00 2224 0.414E+00 0.247E+02
DAV: 12 0.937409046237E+03 0.10445E+00 -0.85940E-01 1896 0.186E+00 0.222E+02
DAV: 13 0.937238247435E+03 -0.17080E+00 -0.46586E-01 2168 0.119E+00 0.216E+02
DAV: 14 0.942392391245E+03 0.51541E+01 -0.21406E+00 2040 0.276E+00 0.306E+02
DAV: 15 0.951072346129E+03 0.86800E+01 -0.18274E+01 2288 0.644E+00 0.525E+02
DAV: 16 0.952497973262E+03 0.14256E+01 -0.17782E+01 2168 0.587E+00 0.678E+02
DAV: 17 0.952577809429E+03 0.79836E-01 -0.21897E+00 2064 0.280E+00 0.673E+02
DAV: 18 0.952459399378E+03 -0.11841E+00 -0.37796E-01 2480 0.942E-01 0.672E+02
DAV: 19 0.952446483691E+03 -0.12916E-01 -0.58999E-02 2248 0.361E-01 0.675E+02
DAV: 20 0.952422305120E+03 -0.24179E-01 -0.57472E-01 2240 0.935E-01 0.680E+02
DAV: 21 0.952325982053E+03 -0.96323E-01 -0.17026E-01 1848 0.836E-01 0.686E+02
DAV: 22 0.952298422462E+03 -0.27560E-01 -0.80725E-02 2088 0.619E-01 0.679E+02
DAV: 23 0.952863717331E+03 0.56529E+00 -0.53303E-01 1920 0.148E+00 0.687E+02
DAV: 24 0.952791339798E+03 -0.72378E-01 -0.95765E-02 1768 0.644E-01 0.683E+02
DAV: 25 0.952685701242E+03 -0.10564E+00 -0.73712E-01 2104 0.170E+00 0.684E+02
DAV: 26 0.952505925628E+03 -0.17978E+00 -0.33557E-01 1960 0.117E+00 0.708E+02
DAV: 27 0.953028858141E+03 0.52293E+00 -0.58421E-01 1784 0.182E+00 0.715E+02
DAV: 28 0.953043947639E+03 0.15089E-01 -0.37137E-01 1656 0.118E+00 0.707E+02
DAV: 29 0.952972537577E+03 -0.71410E-01 -0.17814E-01 1912 0.811E-01 0.700E+02
DAV: 30 0.952973567995E+03 0.10304E-02 -0.24246E-02 1848 0.314E-01 0.699E+02
DAV: 31 0.954439150322E+03 0.14656E+01 -0.41778E+00 1656 0.429E+00 0.704E+02
DAV: 32 0.954618301643E+03 0.17915E+00 -0.13711E+00 1816 0.191E+00 0.704E+02
DAV: 33 0.954487347889E+03 -0.13095E+00 -0.19786E+00 2008 0.258E+00 0.704E+02
DAV: 34 0.954262133854E+03 -0.22521E+00 -0.11334E+00 2024 0.192E+00 0.708E+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-task14836"
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
*****************************