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
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
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 0.947604193803E+03 0.94760E+03 -0.38668E+04 1408 0.920E+02
DAV: 2 0.276602837070E+03 -0.67100E+03 -0.64593E+03 1872 0.182E+02
DAV: 3 0.145808983384E+03 -0.13079E+03 -0.12839E+03 2408 0.715E+01
DAV: 4 0.137953102828E+03 -0.78559E+01 -0.77942E+01 2088 0.194E+01
DAV: 5 0.137679352498E+03 -0.27375E+00 -0.27251E+00 2256 0.371E+00 0.708E+02
DAV: 6 0.183785199285E+03 0.46106E+02 -0.58163E+02 2296 0.470E+01 0.498E+01
DAV: 7 0.147086933988E+03 -0.36698E+02 -0.67233E+02 2264 0.521E+01 0.146E+02
DAV: 8 0.198352016775E+03 0.51265E+02 -0.17638E+02 1952 0.302E+01 0.142E+02
DAV: 9 0.213085439882E+03 0.14733E+02 -0.70164E+01 1944 0.183E+01 0.749E+01
DAV: 10 0.210922360737E+03 -0.21631E+01 -0.25820E+01 1888 0.917E+00 0.626E+01
DAV: 11 0.210053403503E+03 -0.86896E+00 -0.13353E+01 1904 0.529E+00 0.730E+01
DAV: 12 0.211565148570E+03 0.15117E+01 -0.12796E+01 1904 0.413E+00 0.851E+01
DAV: 13 0.211260754960E+03 -0.30439E+00 -0.34658E+00 2104 0.259E+00 0.107E+02
DAV: 14 0.207706117233E+03 -0.35546E+01 -0.15718E+01 1632 0.575E+00 0.992E+01
DAV: 15 0.210812484227E+03 0.31064E+01 -0.33084E+01 1632 0.101E+01 0.137E+02
DAV: 16 0.209213446632E+03 -0.15990E+01 -0.93651E+00 1904 0.540E+00 0.157E+02
DAV: 17 0.210819574256E+03 0.16061E+01 -0.48892E+00 1768 0.434E+00 0.116E+02
DAV: 18 0.210690086782E+03 -0.12949E+00 -0.41601E-01 1744 0.157E+00 0.112E+02
DAV: 19 0.210731328278E+03 0.41241E-01 -0.22857E-01 1864 0.970E-01 0.121E+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-task12951"
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
*****************************