Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
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
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 0.367544958348E+04 0.36754E+04 -0.10321E+05 3159 0.103E+03
DAV: 2 0.156713833817E+04 -0.21083E+04 -0.20275E+04 4149 0.256E+02
DAV: 3 0.120873039509E+04 -0.35841E+03 -0.34642E+03 4023 0.109E+02
DAV: 4 0.118831864152E+04 -0.20412E+02 -0.19735E+02 4311 0.254E+01
DAV: 5 0.118760277436E+04 -0.71587E+00 -0.70762E+00 4266 0.443E+00 0.405E+03
DAV: 6 0.126615173802E+04 0.78549E+02 -0.35821E+02 4158 0.514E+01 0.180E+03
DAV: 7 0.704279732755E+03 -0.56187E+03 -0.28415E+03 5085 0.107E+02 0.327E+02
DAV: 8 -0.455313036324E+03 -0.11596E+04 -0.27214E+04 5697 0.191E+02 0.130E+03
DAV: 9 0.317164340508E+01 0.45848E+03 -0.36135E+03 3870 0.115E+02 0.961E+02
DAV: 10 0.114802675330E+04 0.11449E+04 -0.23909E+03 4599 0.654E+01 0.655E+02
DAV: 11 0.130067832659E+04 0.15265E+03 -0.47057E+03 4950 0.964E+01 0.138E+02
DAV: 12 0.120052098787E+04 -0.10016E+03 -0.27229E+03 4869 0.804E+01 0.211E+02
DAV: 13 0.125040583464E+04 0.49885E+02 -0.11858E+03 4140 0.623E+01 0.330E+02
DAV: 14 0.124408916735E+04 -0.63167E+01 -0.31816E+02 3879 0.266E+01 0.475E+02
DAV: 15 0.124233399220E+04 -0.17552E+01 -0.19726E+01 3708 0.748E+00 0.504E+02
DAV: 16 0.123820794435E+04 -0.41260E+01 -0.10321E+01 4122 0.375E+00 0.511E+02
DAV: 17 0.124849351213E+04 0.10286E+02 -0.83705E+00 3933 0.580E+00 0.515E+02
DAV: 18 0.126521517937E+04 0.16722E+02 -0.50842E+01 3393 0.117E+01 0.454E+02
DAV: 19 0.126103051431E+04 -0.41847E+01 -0.18442E+02 4437 0.206E+01 0.406E+02
DAV: 20 0.129672180726E+04 0.35691E+02 -0.17455E+02 3429 0.176E+01 0.353E+02
DAV: 21 0.129573233997E+04 -0.98947E+00 -0.23798E+01 3924 0.637E+00 0.317E+02
DAV: 22 0.129490179306E+04 -0.83055E+00 -0.18211E+00 3636 0.243E+00 0.315E+02
DAV: 23 0.129489733478E+04 -0.44583E-02 -0.27860E-01 3933 0.854E-01 0.316E+02
DAV: 24 0.129616197676E+04 0.12646E+01 -0.20557E+00 3798 0.150E+00 0.317E+02
DAV: 25 0.129760983357E+04 0.14479E+01 -0.10326E+00 3861 0.158E+00 0.316E+02
DAV: 26 0.131784363909E+04 0.20234E+02 -0.61987E+01 3798 0.979E+00 0.309E+02
DAV: 27 0.133685413721E+04 0.19010E+02 -0.51886E+01 3465 0.119E+01 0.267E+02
DAV: 28 0.133614549523E+04 -0.70864E+00 -0.39372E+00 3564 0.359E+00 0.261E+02
DAV: 29 0.133875811192E+04 0.26126E+01 -0.26087E+00 3636 0.246E+00 0.260E+02
DAV: 30 0.133595434837E+04 -0.28038E+01 -0.55064E-01 3393 0.132E+00 0.256E+02
DAV: 31 0.133679464137E+04 0.84029E+00 -0.73488E-02 3789 0.424E-01 0.256E+02
DAV: 32 0.133526302763E+04 -0.15316E+01 -0.56351E-01 3501 0.100E+00 0.251E+02
DAV: 33 0.133639574279E+04 0.11327E+01 -0.20336E+00 3456 0.239E+00 0.231E+02
DAV: 34 0.134045455721E+04 0.40588E+01 -0.11231E+01 3465 0.374E+00 0.213E+02
DAV: 35 -0.196508392511E+04 -0.33055E+04 -0.30639E+04 4446 0.429E+01 0.113E+04
DAV: 36 -0.224864525528E+03 0.17402E+04 -0.15766E+03 3843 0.430E+01 0.117E+04
DAV: 37 0.135920509814E+04 0.15841E+04 -0.34016E+03 3906 0.164E+01 0.149E+02
DAV: 38 0.133322547908E+04 -0.25980E+02 -0.64729E+01 3663 0.113E+01 0.807E+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 = 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-task48192"
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
*****************************