Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB
Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on 1 cores, 3 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 ClH N
POSCAR found : 5 types and 75 ions
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 CUFFT plans with grid size 54 x 126 x 40...
creating 32 CUFFT plans with grid size 54 x 126 x 40...
creating 32 CUFFT plans with grid size 54 x 126 x 40...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.272037851069E+04 0.27204E+04 -0.10324E+05 3168 0.103E+03
DAV: 2 0.682535529034E+03 -0.20378E+04 -0.19641E+04 4167 0.251E+02
DAV: 3 0.292603152071E+03 -0.38993E+03 -0.37239E+03 4563 0.108E+02
DAV: 4 0.265600134745E+03 -0.27003E+02 -0.26040E+02 4257 0.275E+01
DAV: 5 0.264438878970E+03 -0.11613E+01 -0.11516E+01 4401 0.556E+00 0.167E+03
DAV: 6 0.278349663293E+03 0.13911E+02 -0.89722E+02 4779 0.603E+01 0.370E+02
DAV: 7 0.348416928048E+01 -0.27487E+03 -0.23301E+03 5427 0.100E+02 0.896E+02
DAV: 8 0.216707948332E+03 0.21322E+03 -0.37879E+03 4860 0.973E+01 0.172E+02
DAV: 9 0.159693206409E+03 -0.57015E+02 -0.31717E+03 4878 0.977E+01 0.300E+02
DAV: 10 0.301188274522E+03 0.14150E+03 -0.76205E+02 4167 0.501E+01 0.327E+02
DAV: 11 0.280372047704E+03 -0.20816E+02 -0.17265E+02 3942 0.223E+01 0.251E+02
DAV: 12 0.300872112811E+03 0.20500E+02 -0.59449E+01 3960 0.194E+01 0.148E+02
DAV: 13 0.303954502859E+03 0.30824E+01 -0.33334E+01 4518 0.138E+01 0.187E+02
DAV: 14 0.274218645846E+03 -0.29736E+02 -0.13536E+02 4653 0.245E+01 0.272E+02
DAV: 15 0.190874774848E+03 -0.83344E+02 -0.61740E+01 4086 0.216E+01 0.542E+02
DAV: 16 0.875468074470E+01 -0.18212E+03 -0.81488E+01 3573 0.223E+01 0.816E+02
DAV: 17 -0.133548865948E+02 -0.22110E+02 -0.16360E+02 4833 0.195E+01 0.869E+02
DAV: 18 0.326662707150E+02 0.46021E+02 -0.36558E+02 3582 0.170E+01 0.868E+02
DAV: 19 0.112425913706E+03 0.79760E+02 -0.36977E+01 3879 0.104E+01 0.762E+02
DAV: 20 0.108352099714E+03 -0.40738E+01 -0.80964E+00 3690 0.452E+00 0.738E+02
DAV: 21 0.145389918236E+03 0.37038E+02 -0.27921E+01 3258 0.951E+00 0.695E+02
DAV: 22 0.176257454049E+03 0.30868E+02 -0.21350E+01 3177 0.884E+00 0.639E+02
DAV: 23 0.176273428812E+03 0.15975E-01 -0.25084E+00 3726 0.286E+00 0.633E+02
DAV: 24 0.168744627224E+03 -0.75288E+01 -0.14280E+00 3744 0.325E+00 0.652E+02
DAV: 25 0.209230272223E+03 0.40486E+02 -0.46103E+00 3285 0.448E+00 0.636E+02
DAV: 26 0.379146778382E+03 0.16992E+03 -0.19382E+02 3699 0.147E+01 0.371E+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 = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/172.16.0.39-32000-task48234"
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 3 "/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64/vasp_gpu"
1
1
1
*****************************