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 H
POSCAR found : 3 types and 36 ions
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
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 96 x 40...
creating 32 CUFFT plans with grid size 54 x 96 x 40...
creating 32 CUFFT plans with grid size 54 x 96 x 40...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.748934436276E+03 0.74893E+03 -0.41332E+04 3465 0.800E+02
DAV: 2 0.558242616129E+02 -0.69311E+03 -0.64940E+03 4662 0.166E+02
DAV: 3 -0.494901686198E+02 -0.10531E+03 -0.10182E+03 4770 0.613E+01
DAV: 4 -0.552120371190E+02 -0.57219E+01 -0.56570E+01 5085 0.159E+01
DAV: 5 -0.554207164231E+02 -0.20868E+00 -0.20841E+00 5211 0.299E+00 0.569E+01
DAV: 6 -0.234724101426E+02 0.31948E+02 -0.18190E+02 4329 0.365E+01 0.448E+01
DAV: 7 -0.192332236550E+02 0.42392E+01 -0.81867E+01 3906 0.223E+01 0.287E+01
DAV: 8 -0.687109591088E+01 0.12362E+02 -0.43636E+01 4437 0.160E+01 0.185E+01
DAV: 9 0.148172283362E+01 0.83528E+01 -0.35782E+01 3888 0.121E+01 0.112E+01
DAV: 10 -0.374343564742E+01 -0.52252E+01 -0.22999E+01 4185 0.724E+00 0.274E+01
DAV: 11 -0.759733697157E+00 0.29837E+01 -0.11210E+01 3996 0.298E+00 0.860E+00
DAV: 12 -0.162808994044E+01 -0.86836E+00 -0.75822E+00 3969 0.223E+00 0.819E+00
DAV: 13 -0.308441874094E+01 -0.14563E+01 -0.13062E+00 3987 0.174E+00 0.719E+00
DAV: 14 -0.536759757953E+01 -0.22832E+01 -0.19337E+00 3861 0.220E+00 0.657E+00
DAV: 15 -0.965594222519E+01 -0.42883E+01 -0.33585E+00 3744 0.325E+00 0.720E+00
DAV: 16 -0.113738806596E+02 -0.17179E+01 -0.15887E+00 4221 0.146E+00 0.894E+00
DAV: 17 -0.112364505781E+02 0.13743E+00 -0.10744E-01 4500 0.572E-01 0.937E+00
DAV: 18 -0.113120084270E+02 -0.75558E-01 -0.40360E-01 3987 0.329E-01 0.918E+00
DAV: 19 -0.114784576139E+02 -0.16645E+00 -0.10998E-01 3780 0.381E-01 0.726E+00
DAV: 20 -0.132012877287E+02 -0.17228E+01 -0.10963E+00 3735 0.142E+00 0.101E+01
DAV: 21 -0.131663285543E+02 0.34959E-01 -0.26056E-02 4311 0.368E-01 0.102E+01
DAV: 22 -0.134899122924E+02 -0.32358E+00 -0.82897E-02 3906 0.472E-01 0.120E+01
DAV: 23 -0.137871874585E+02 -0.29728E+00 -0.26355E-01 3834 0.606E-01 0.972E+00
DAV: 24 -0.149044108249E+02 -0.11172E+01 -0.11418E+00 3789 0.143E+00 0.974E+00
DAV: 25 -0.157423875346E+02 -0.83798E+00 -0.22498E+00 3654 0.215E+00 0.104E+01
DAV: 26 -0.157882928592E+02 -0.45905E-01 -0.63285E-02 4266 0.440E-01 0.101E+01
DAV: 27 -0.152977682406E+02 0.49052E+00 -0.70863E-01 3591 0.951E-01 0.946E+00
DAV: 28 -0.142624911978E+02 0.10353E+01 -0.14062E+00 3564 0.152E+00 0.103E+01
DAV: 29 -0.143630228653E+02 -0.10053E+00 -0.19931E-01 4428 0.582E-01 0.111E+01
DAV: 30 -0.144313753994E+02 -0.68353E-01 -0.97950E-02 4059 0.287E-01 0.128E+01
DAV: 31 -0.147873447790E+02 -0.35597E+00 -0.67077E-02 3465 0.312E-01 0.129E+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-task39745"
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
*****************************