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 0.278744385412E+04 0.27874E+04 -0.10360E+05 3168 0.103E+03
DAV: 2 0.776076227790E+03 -0.20114E+04 -0.19414E+04 4185 0.250E+02
DAV: 3 0.427978349121E+03 -0.34810E+03 -0.32797E+03 4464 0.102E+02
DAV: 4 0.404479627543E+03 -0.23499E+02 -0.22925E+02 4329 0.249E+01
DAV: 5 0.403480480130E+03 -0.99915E+00 -0.98668E+00 4671 0.526E+00 0.262E+03
DAV: 6 0.378501016106E+03 -0.24979E+02 -0.58576E+02 4626 0.573E+01 0.861E+02
DAV: 7 -0.118033903339E+04 -0.15588E+04 -0.14693E+04 5589 0.134E+02 0.733E+02
DAV: 8 0.306195253017E+03 0.14865E+04 -0.11140E+04 4581 0.132E+02 0.359E+02
DAV: 9 0.434082597847E+03 0.12789E+03 -0.25094E+03 3879 0.962E+01 0.223E+02
DAV: 10 0.297620829844E+03 -0.13646E+03 -0.13787E+03 4761 0.707E+01 0.185E+02
DAV: 11 0.406595286752E+03 0.10897E+03 -0.91554E+02 4338 0.539E+01 0.130E+02
DAV: 12 0.433237063051E+03 0.26642E+02 -0.44179E+02 4311 0.380E+01 0.121E+02
DAV: 13 0.474087800436E+03 0.40851E+02 -0.25093E+02 4491 0.197E+01 0.140E+02
DAV: 14 0.462148636320E+03 -0.11939E+02 -0.95925E+01 4716 0.193E+01 0.108E+02
DAV: 15 0.476083426081E+03 0.13935E+02 -0.70888E+01 4230 0.995E+00 0.101E+02
DAV: 16 0.475354969105E+03 -0.72846E+00 -0.22761E+01 4356 0.713E+00 0.969E+01
DAV: 17 0.481321823839E+03 0.59669E+01 -0.12012E+01 4059 0.459E+00 0.808E+01
DAV: 18 0.478189769848E+03 -0.31321E+01 -0.30005E+01 4464 0.961E+00 0.648E+01
DAV: 19 0.466629339300E+03 -0.11560E+02 -0.45113E+01 4653 0.142E+01 0.830E+01
DAV: 20 0.489020513713E+03 0.22391E+02 -0.57562E+01 4077 0.809E+00 0.628E+01
DAV: 21 0.491086244960E+03 0.20657E+01 -0.39260E+00 3465 0.334E+00 0.672E+01
DAV: 22 0.489681835821E+03 -0.14044E+01 -0.18895E+01 4860 0.424E+00 0.748E+01
DAV: 23 0.489324624261E+03 -0.35721E+00 -0.87776E-01 3375 0.165E+00 0.772E+01
DAV: 24 0.489745979188E+03 0.42135E+00 -0.87220E-01 4077 0.135E+00 0.755E+01
DAV: 25 0.489560918175E+03 -0.18506E+00 -0.65141E+00 4068 0.250E+00 0.772E+01
DAV: 26 0.491255340326E+03 0.16944E+01 -0.40999E+01 3591 0.879E+00 0.813E+01
DAV: 27 0.490440886973E+03 -0.81445E+00 -0.26364E+00 3339 0.205E+00 0.840E+01
DAV: 28 0.492367666444E+03 0.19268E+01 -0.28826E+00 4275 0.146E+00 0.785E+01
DAV: 29 -0.382076352203E+02 -0.53058E+03 -0.52836E+03 4536 0.513E+00 0.925E+01
DAV: 30 0.495661542540E+03 0.53387E+03 -0.43688E+03 4104 0.256E+01 0.754E+01
DAV: 31 0.491233320970E+03 -0.44282E+01 -0.81821E+00 3573 0.322E+00 0.753E+01
DAV: 32 0.487062770139E+03 -0.41706E+01 -0.43638E+00 3501 0.237E+00 0.765E+01
DAV: 33 0.487828565438E+03 0.76580E+00 -0.89288E+00 3519 0.307E+00 0.752E+01
DAV: 34 0.488835751039E+03 0.10072E+01 -0.21347E+00 3627 0.156E+00 0.730E+01
DAV: 35 0.487997575046E+03 -0.83818E+00 -0.21133E+00 3465 0.148E+00 0.729E+01
DAV: 36 0.487986606621E+03 -0.10968E-01 -0.63766E-02 3474 0.495E-01 0.729E+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-task48231"
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
*****************************