Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB
Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
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 SiN O B H
POSCAR found : 5 types and 44 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 28 x 126 x 40...
creating 32 CUFFT plans with grid size 28 x 126 x 40...
creating 32 CUFFT plans with grid size 28 x 126 x 40...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.257522402733E+04 0.25752E+04 -0.55226E+04 840 0.100E+03
DAV: 2 0.150586191881E+04 -0.10694E+04 -0.10235E+04 1176 0.244E+02
DAV: 3 0.129427737052E+04 -0.21158E+03 -0.20407E+03 1350 0.103E+02
DAV: 4 0.128261410041E+04 -0.11663E+02 -0.11517E+02 1095 0.251E+01
DAV: 5 0.128222646943E+04 -0.38763E+00 -0.38629E+00 1194 0.488E+00 0.332E+03
DAV: 6 0.137173088623E+04 0.89504E+02 -0.10778E+03 1242 0.678E+01 0.170E+03
DAV: 7 0.109166758614E+04 -0.28006E+03 -0.26930E+03 1431 0.804E+01 0.592E+02
DAV: 8 0.329138385921E+03 -0.76253E+03 -0.19890E+04 1650 0.177E+02 0.469E+02
DAV: 9 0.138328042535E+04 0.10541E+04 -0.28239E+03 1260 0.113E+02 0.211E+02
DAV: 10 0.135850497480E+04 -0.24775E+02 -0.66109E+02 1104 0.500E+01 0.188E+02
DAV: 11 0.129541007695E+04 -0.63095E+02 -0.11053E+02 1113 0.265E+01 0.162E+02
DAV: 12 0.129665675435E+04 0.12467E+01 -0.19869E+01 1086 0.990E+00 0.172E+02
DAV: 13 0.131777111179E+04 0.21114E+02 -0.16152E+01 1212 0.108E+01 0.206E+02
DAV: 14 0.129778977457E+04 -0.19981E+02 -0.51789E+00 1077 0.468E+00 0.219E+02
DAV: 15 0.130616143797E+04 0.83717E+01 -0.29135E+01 1275 0.137E+01 0.260E+02
DAV: 16 0.134294222135E+04 0.36781E+02 -0.36988E+01 1176 0.170E+01 0.202E+02
DAV: 17 0.138620082762E+04 0.43259E+02 -0.28835E+02 1149 0.441E+01 0.315E+02
DAV: 18 0.137630949833E+04 -0.98913E+01 -0.10882E+02 1140 0.199E+01 0.401E+02
DAV: 19 0.136635600073E+04 -0.99535E+01 -0.11305E+01 1284 0.664E+00 0.435E+02
DAV: 20 0.134335229759E+04 -0.23004E+02 -0.13566E+01 1158 0.894E+00 0.459E+02
DAV: 21 0.130227234388E+04 -0.41080E+02 -0.40040E+02 996 0.574E+01 0.473E+02
DAV: 22 0.135736099635E+04 0.55089E+02 -0.53379E+01 1293 0.211E+01 0.437E+02
DAV: 23 0.138239419913E+04 0.25033E+02 -0.10808E+02 1176 0.180E+01 0.405E+02
DAV: 24 0.138556392755E+04 0.31697E+01 -0.38492E+01 1194 0.121E+01 0.399E+02
DAV: 25 0.140875044479E+04 0.23187E+02 -0.14998E+01 1185 0.101E+01 0.336E+02
DAV: 26 0.139979468925E+04 -0.89558E+01 -0.50529E+01 1194 0.904E+00 0.350E+02
DAV: 27 0.141918617341E+04 0.19391E+02 -0.33503E+01 1221 0.152E+01 0.347E+02
DAV: 28 0.141685547644E+04 -0.23307E+01 -0.17460E+01 1275 0.123E+01 0.356E+02
DAV: 29 0.141294029491E+04 -0.39152E+01 -0.19426E+01 1077 0.751E+00 0.396E+02
DAV: 30 0.141347004263E+04 0.52975E+00 -0.69994E+00 1086 0.743E+00 0.389E+02
DAV: 31 0.140765255731E+04 -0.58175E+01 -0.27786E+01 978 0.126E+01 0.395E+02
DAV: 32 -0.145202692232E+06 -0.14661E+06 -0.14187E+06 1608 0.858E+02 0.695E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
-----------------------------------------------------------------------------
| |
| 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 = 12 2 12 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/172.16.0.58-32000-task200827"
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
*****************************