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 O SiC H N
POSCAR found : 5 types and 23 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 50 x 50 x 54...
creating 32 CUFFT plans with grid size 50 x 50 x 54...
creating 32 CUFFT plans with grid size 50 x 50 x 54...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.407347845237E+03 0.40735E+03 -0.13876E+04 1383 0.699E+02
DAV: 2 0.752107899679E+02 -0.33214E+03 -0.32088E+03 1917 0.175E+02
DAV: 3 -0.168432896247E+02 -0.92054E+02 -0.89982E+02 1776 0.940E+01
DAV: 4 -0.227961631525E+02 -0.59529E+01 -0.58369E+01 1623 0.270E+01
DAV: 5 -0.229249308180E+02 -0.12877E+00 -0.12862E+00 1659 0.388E+00 0.363E+02
DAV: 6 -0.186410035908E+02 0.42839E+01 -0.48465E+02 1674 0.502E+01 0.429E+01
DAV: 7 -0.289664476371E+01 0.15744E+02 -0.20413E+02 1395 0.452E+01 0.706E+01
DAV: 8 0.977724168752E+01 0.12674E+02 -0.20941E+01 1452 0.210E+01 0.306E+01
DAV: 9 0.102507643406E+02 0.47352E+00 -0.67302E+00 1530 0.933E+00 0.322E+01
DAV: 10 0.984865790088E+01 -0.40211E+00 -0.13369E+00 1581 0.301E+00 0.339E+01
DAV: 11 0.943540449783E+01 -0.41325E+00 -0.38932E+00 1479 0.464E+00 0.275E+01
DAV: 12 0.921767580727E+01 -0.21773E+00 -0.78869E-01 1431 0.260E+00 0.214E+01
DAV: 13 0.468304016337E+02 0.37613E+02 -0.83436E+01 1509 0.251E+01 0.319E+01
DAV: 14 0.437552589909E+02 -0.30751E+01 -0.55621E+00 1662 0.891E+00 0.271E+01
DAV: 15 0.356375465704E+02 -0.81177E+01 -0.25077E+00 1596 0.565E+00 0.183E+01
DAV: 16 0.293201272315E+02 -0.63174E+01 -0.14518E+00 1650 0.403E+00 0.129E+01
DAV: 17 0.238653975810E+02 -0.54547E+01 -0.11708E+00 1638 0.299E+00 0.984E+00
DAV: 18 0.180799187601E+02 -0.57855E+01 -0.26100E+00 1425 0.451E+00 0.828E+00
DAV: 19 0.163899103606E+02 -0.16900E+01 -0.85297E-01 1704 0.224E+00 0.954E+00
DAV: 20 0.158081457313E+02 -0.58176E+00 -0.99116E-02 1530 0.895E-01 0.861E+00
DAV: 21 0.147629500316E+02 -0.10452E+01 -0.34484E-01 1590 0.143E+00 0.820E+00
DAV: 22 0.147623122576E+02 -0.63777E-03 -0.11677E-02 1542 0.348E-01 0.809E+00
DAV: 23 0.155718512158E+02 0.80954E+00 -0.27786E-01 1464 0.133E+00 0.881E+00
DAV: 24 0.155438852814E+02 -0.27966E-01 -0.58070E-03 1578 0.258E-01 0.877E+00
DAV: 25 0.156624576402E+02 0.11857E+00 -0.85168E-03 1428 0.268E-01 0.885E+00
DAV: 26 0.143960082061E+02 -0.12664E+01 -0.75127E-01 1404 0.231E+00 0.831E+00
DAV: 27 0.142200596223E+02 -0.17595E+00 -0.54253E-02 1839 0.677E-01 0.852E+00
DAV: 28 0.133439984266E+02 -0.87606E+00 -0.96041E-01 1455 0.205E+00 0.677E+00
DAV: 29 0.134037384844E+02 0.59740E-01 -0.42591E-01 1425 0.136E+00 0.689E+00
DAV: 30 0.137990667649E+02 0.39533E+00 -0.16599E-01 1614 0.106E+00 0.718E+00
DAV: 31 0.140562367136E+02 0.25717E+00 -0.12892E-01 1563 0.966E-01 0.776E+00
DAV: 32 0.144235296472E+02 0.36729E+00 -0.14151E-01 1491 0.112E+00 0.835E+00
DAV: 33 0.152503535126E+02 0.82682E+00 -0.45430E-01 1560 0.201E+00 0.104E+01
DAV: 34 0.153343586113E+02 0.84005E-01 -0.23695E-01 1629 0.125E+00 0.116E+01
DAV: 35 0.145169377116E+02 -0.81742E+00 -0.47693E-01 1554 0.140E+00 0.112E+01
DAV: 36 0.153443864517E+02 0.82745E+00 -0.57259E-01 1389 0.198E+00 0.118E+01
DAV: 37 0.145845458550E+02 -0.75984E+00 -0.14821E+00 1431 0.301E+00 0.106E+01
DAV: 38 0.149757508058E+02 0.39120E+00 -0.95984E-01 1428 0.214E+00 0.105E+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-task289858"
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
*****************************