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
-----------------------------------------------------------------------------
| |
| 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 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 0.227911596522E+04 0.22791E+04 -0.10094E+05 3717 0.851E+02
DAV: 2 0.250024945981E+03 -0.20291E+04 -0.19343E+04 4806 0.223E+02
DAV: 3 -0.597281008408E+02 -0.30975E+03 -0.30423E+03 4302 0.920E+01
DAV: 4 -0.702286233354E+02 -0.10501E+02 -0.10451E+02 4680 0.184E+01
DAV: 5 -0.704895004837E+02 -0.26088E+00 -0.26071E+00 4662 0.265E+00 0.327E+03
DAV: 6 0.144170788233E+03 0.21466E+03 -0.41275E+02 3915 0.458E+01 0.109E+03
DAV: 7 -0.394822509111E+03 -0.53899E+03 -0.50267E+03 4221 0.290E+01 0.277E+02
DAV: 8 0.156823862302E+03 0.55165E+03 -0.37810E+03 3951 0.330E+01 0.123E+02
DAV: 9 0.142101645037E+03 -0.14722E+02 -0.99904E+01 4113 0.156E+01 0.108E+02
DAV: 10 0.117187433671E+03 -0.24914E+02 -0.10715E+02 4266 0.197E+01 0.248E+02
DAV: 11 0.106988947015E+03 -0.10198E+02 -0.45015E+01 4554 0.147E+01 0.148E+02
DAV: 12 0.956484291919E+02 -0.11341E+02 -0.12086E+02 4257 0.104E+01 0.852E+01
DAV: 13 0.921836572879E+02 -0.34648E+01 -0.17340E+01 4176 0.733E+00 0.386E+01
DAV: 14 0.904199405082E+02 -0.17637E+01 -0.62894E+00 4230 0.415E+00 0.293E+01
DAV: 15 0.810130579912E+02 -0.94069E+01 -0.83556E+00 4185 0.482E+00 0.107E+01
DAV: 16 0.735920075395E+02 -0.74211E+01 -0.33085E+00 4014 0.315E+00 0.935E+00
DAV: 17 0.709785919108E+02 -0.26134E+01 -0.15566E+00 4194 0.168E+00 0.877E+00
DAV: 18 0.645276971229E+02 -0.64509E+01 -0.19547E+00 3987 0.221E+00 0.112E+01
DAV: 19 0.638098648817E+02 -0.71783E+00 -0.12375E-01 4518 0.558E-01 0.103E+01
DAV: 20 0.642867912010E+02 0.47693E+00 -0.42965E-02 4068 0.345E-01 0.977E+00
DAV: 21 0.646513770365E+02 0.36459E+00 -0.13098E+01 3924 0.489E+00 0.140E+01
DAV: 22 0.618189444871E+02 -0.28324E+01 -0.12970E+00 4221 0.178E+00 0.906E+00
DAV: 23 0.651745841087E+02 0.33556E+01 -0.12245E+01 4005 0.456E+00 0.114E+01
DAV: 24 0.652373245017E+02 0.62740E-01 -0.28319E-01 4428 0.789E-01 0.116E+01
DAV: 25 0.652290908576E+02 -0.82336E-02 -0.63742E-03 4878 0.134E-01 0.116E+01
DAV: 26 0.652110838474E+02 -0.18007E-01 -0.56251E-04 4320 0.455E-02 0.116E+01
DAV: 27 0.647334603363E+02 -0.47762E+00 -0.28033E-02 4023 0.291E-01 0.116E+01
DAV: 28 0.529141243056E+02 -0.11819E+02 -0.70018E+00 3978 0.416E+00 0.214E+01
DAV: 29 0.438744411946E+02 -0.90397E+01 -0.77278E+00 4140 0.368E+00 0.333E+01
DAV: 30 0.411298271001E+02 -0.27446E+01 -0.14120E+00 4410 0.174E+00 0.339E+01
DAV: 31 0.384825328619E+02 -0.26473E+01 -0.18221E+00 4086 0.177E+00 0.352E+01
DAV: 32 0.382891475999E+02 -0.19339E+00 -0.23376E-01 4338 0.639E-01 0.325E+01
DAV: 33 0.380617565320E+02 -0.22739E+00 -0.10219E+00 4194 0.108E+00 0.324E+01
DAV: 34 0.374467481517E+02 -0.61501E+00 -0.20099E+00 4428 0.168E+00 0.347E+01
DAV: 35 0.373263154247E+02 -0.12043E+00 -0.46653E-01 4338 0.585E-01 0.356E+01
DAV: 36 0.376159414158E+02 0.28963E+00 -0.18763E-01 4050 0.721E-01 0.324E+01
DAV: 37 0.390039698363E+02 0.13880E+01 -0.45703E+00 3933 0.298E+00 0.207E+01
DAV: 38 0.366965369389E+02 -0.23074E+01 -0.38585E+00 3852 0.273E+00 0.543E+01
DAV: 39 0.375076290735E+02 0.81109E+00 -0.19304E+00 3933 0.202E+00 0.567E+01
DAV: 40 0.380082471662E+02 0.50062E+00 -0.69533E-01 4518 0.609E-01 0.602E+01
DAV: 41 0.382011274651E+02 0.19288E+00 -0.17443E-01 4005 0.641E-01 0.600E+01
DAV: 42 0.366600345553E+02 -0.15411E+01 -0.10408E+00 3933 0.134E+00 0.648E+01
DAV: 43 0.379860006937E+02 0.13260E+01 -0.20598E+00 3807 0.133E+00 0.620E+01
DAV: 44 0.396421805241E+02 0.16562E+01 -0.10924E+00 4032 0.129E+00 0.647E+01
DAV: 45 0.437303930477E+02 0.40882E+01 -0.19130E+00 3978 0.216E+00 0.698E+01
DAV: 46 0.491692207449E+02 0.54388E+01 -0.47870E+00 4023 0.364E+00 0.935E+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-task47679"
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
*****************************