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
Using device 2 (rank 2, local rank 2, 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 0.266940324452E+04 0.26694E+04 -0.10227E+05 3150 0.103E+03
DAV: 2 0.732287603716E+03 -0.19371E+04 -0.18599E+04 4221 0.242E+02
DAV: 3 0.360409715273E+03 -0.37188E+03 -0.35587E+03 4401 0.106E+02
DAV: 4 0.334081018868E+03 -0.26329E+02 -0.25548E+02 4644 0.269E+01
DAV: 5 0.332860029445E+03 -0.12210E+01 -0.12042E+01 4653 0.547E+00 0.187E+03
DAV: 6 0.374423927378E+03 0.41564E+02 -0.11144E+03 4977 0.685E+01 0.251E+02
DAV: 7 0.134506894321E+03 -0.23992E+03 -0.14225E+03 4770 0.792E+01 0.374E+02
DAV: 8 -0.158984095326E+03 -0.29349E+03 -0.86681E+03 5751 0.120E+02 0.228E+02
DAV: 9 0.473527781863E+03 0.63251E+03 -0.64519E+03 5265 0.117E+02 0.922E+01
DAV: 10 0.407694389910E+03 -0.65833E+02 -0.14633E+03 4149 0.641E+01 0.185E+02
DAV: 11 0.395011577199E+03 -0.12683E+02 -0.15339E+02 4041 0.190E+01 0.178E+02
DAV: 12 0.382607665050E+03 -0.12404E+02 -0.49937E+01 4581 0.922E+00 0.198E+02
DAV: 13 0.388113168734E+03 0.55055E+01 -0.27965E+01 4050 0.824E+00 0.190E+02
DAV: 14 0.381776880845E+03 -0.63363E+01 -0.40694E+01 3924 0.689E+00 0.190E+02
DAV: 15 0.380855579309E+03 -0.92130E+00 -0.27431E+00 3492 0.448E+00 0.186E+02
DAV: 16 0.175339566913E+03 -0.20552E+03 -0.12666E+03 4203 0.620E+01 0.164E+02
DAV: 17 0.139741155433E+03 -0.35598E+02 -0.14701E+02 3240 0.207E+01 0.169E+02
DAV: 18 -0.648839110560E+05 -0.65024E+05 -0.62298E+05 5832 0.499E+02 0.105E+04
DAV: 19 -0.324675833905E+03 0.64559E+05 -0.14230E+04 3213 0.196E+02 0.751E+03
DAV: 20 -0.195550070809E+03 0.12913E+03 -0.18879E+03 4257 0.491E+01 0.206E+02
DAV: 21 -0.459390954591E+06 -0.45920E+06 -0.16880E+06 4599 0.275E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 299.00001 new 298.99102
0.209E+03
DAV: 22 0.109972561682E+03 0.45950E+06 -0.34952E+04 4779 0.192E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 298.99102 new 298.99982
0.282E+02
DAV: 23 -0.670637471165E+04 -0.68163E+04 -0.63321E+04 5112 0.109E+02 0.546E+03
DAV: 24 -0.174815652328E+05 -0.10775E+05 -0.14059E+04 4905 0.336E+02 0.603E+03
-----------------------------------------------------------------------------
| |
| 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-task48189"
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
*****************************