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
POSCAR found : 4 types and 75 ions
NWRITE = 1
NWRITE = 1
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 0.190579062473E+04 0.19058E+04 -0.99126E+04 3744 0.850E+02
DAV: 2 0.194514874803E+03 -0.17113E+04 -0.16202E+04 4716 0.204E+02
DAV: 3 -0.629605821044E+02 -0.25748E+03 -0.24284E+03 4527 0.789E+01
DAV: 4 -0.740251342036E+02 -0.11065E+02 -0.10903E+02 4563 0.175E+01
DAV: 5 -0.744665767560E+02 -0.44144E+00 -0.44078E+00 5139 0.311E+00 0.122E+03
DAV: 6 -0.215488727422E+02 0.52918E+02 -0.43172E+02 4284 0.502E+01 0.694E+02
DAV: 7 -0.412217692673E+04 -0.41006E+04 -0.31190E+04 7092 0.191E+02 0.739E+03
DAV: 8 -0.321149654276E+04 0.91068E+03 -0.57387E+03 5148 0.124E+02 0.284E+03
DAV: 9 -0.169766430611E+04 0.15138E+04 -0.94697E+02 4878 0.535E+01 0.490E+02
DAV: 10 -0.434082179156E+03 0.12636E+04 -0.16308E+03 5094 0.508E+01 0.208E+02
DAV: 11 -0.182347738198E+03 0.25173E+03 -0.23541E+03 5274 0.732E+01 0.105E+02
DAV: 12 -0.983248568340E+02 0.84023E+02 -0.88241E+02 4950 0.510E+01 0.750E+01
DAV: 13 -0.858923170241E+01 0.89736E+02 -0.49527E+02 4653 0.375E+01 0.549E+01
DAV: 14 0.181558854697E+02 0.26745E+02 -0.94579E+01 4392 0.181E+01 0.422E+01
DAV: 15 0.173927745512E+02 -0.76311E+00 -0.65825E+01 4491 0.178E+01 0.489E+01
DAV: 16 0.136228531531E+02 -0.37699E+01 -0.41861E+01 4536 0.939E+00 0.418E+01
DAV: 17 0.953996682886E+01 -0.40829E+01 -0.37482E+01 4545 0.747E+00 0.333E+01
DAV: 18 0.790512531964E+01 -0.16348E+01 -0.15002E+01 4491 0.682E+00 0.289E+01
DAV: 19 0.654781557035E+01 -0.13573E+01 -0.96271E+00 4527 0.577E+00 0.246E+01
DAV: 20 0.423942262816E+01 -0.23084E+01 -0.42961E+00 4365 0.338E+00 0.237E+01
DAV: 21 0.264542435113E+01 -0.15940E+01 -0.22352E+00 4446 0.178E+00 0.207E+01
DAV: 22 0.625444951616E+00 -0.20200E+01 -0.11383E+00 4284 0.153E+00 0.223E+01
DAV: 23 -0.209753121339E+01 -0.27230E+01 -0.78416E-01 4392 0.154E+00 0.209E+01
DAV: 24 -0.664655938357E+01 -0.45490E+01 -0.20101E+00 4311 0.252E+00 0.198E+01
DAV: 25 -0.106933542110E+02 -0.40468E+01 -0.19462E+00 4518 0.246E+00 0.187E+01
DAV: 26 -0.123904356825E+02 -0.16971E+01 -0.95689E-01 4563 0.167E+00 0.178E+01
DAV: 27 -0.142111933484E+02 -0.18208E+01 -0.57267E-01 4176 0.150E+00 0.166E+01
DAV: 28 -0.164652936104E+02 -0.22541E+01 -0.83178E-01 4446 0.166E+00 0.152E+01
DAV: 29 -0.175473243412E+02 -0.10820E+01 -0.46494E-01 4716 0.122E+00 0.141E+01
DAV: 30 -0.188117891032E+02 -0.12645E+01 -0.33470E-01 4329 0.100E+00 0.134E+01
DAV: 31 -0.224112379172E+02 -0.35994E+01 -0.13853E+00 4527 0.201E+00 0.122E+01
DAV: 32 -0.244462612469E+02 -0.20350E+01 -0.73703E-01 4095 0.141E+00 0.113E+01
DAV: 33 -0.254129669959E+02 -0.96671E+00 -0.25308E-01 4464 0.857E-01 0.107E+01
DAV: 34 -0.276390387689E+02 -0.22261E+01 -0.70618E-01 4230 0.145E+00 0.101E+01
DAV: 35 -0.314967282178E+02 -0.38577E+01 -0.18603E+00 4167 0.228E+00 0.882E+00
DAV: 36 -0.342829532292E+02 -0.27862E+01 -0.14169E+00 4167 0.189E+00 0.789E+00
-----------------------------------------------------------------------------
| |
| 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-task47753"
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
*****************************