Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80
Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 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 35 ions
NWRITE = 1
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 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...
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 0.121490196361E+04 0.12149E+04 -0.37714E+04 1408 0.918E+02
DAV: 2 0.600868776513E+03 -0.61403E+03 -0.58978E+03 1928 0.176E+02
DAV: 3 0.469301772501E+03 -0.13157E+03 -0.12426E+03 2344 0.666E+01
DAV: 4 0.450546105016E+03 -0.18756E+02 -0.18489E+02 2120 0.257E+01
DAV: 5 0.449843880791E+03 -0.70222E+00 -0.69934E+00 1960 0.595E+00 0.119E+03
DAV: 6 0.469773277920E+03 0.19929E+02 -0.13528E+03 2400 0.677E+01 0.390E+02
DAV: 7 0.525437165884E+03 0.55664E+02 -0.19649E+02 2240 0.298E+01 0.184E+02
DAV: 8 0.523719160641E+03 -0.17180E+01 -0.76398E+01 2280 0.164E+01 0.350E+02
DAV: 9 0.532968439235E+03 0.92493E+01 -0.30832E+01 2392 0.940E+00 0.386E+02
DAV: 10 0.532910395640E+03 -0.58044E-01 -0.39061E+00 1968 0.378E+00 0.400E+02
DAV: 11 0.531087728795E+03 -0.18227E+01 -0.39215E+01 2072 0.117E+01 0.443E+02
DAV: 12 0.526193237477E+03 -0.48945E+01 -0.27991E+01 2040 0.108E+01 0.519E+02
DAV: 13 0.520577044559E+03 -0.56162E+01 -0.48580E+01 2096 0.105E+01 0.656E+02
DAV: 14 0.519981465088E+03 -0.59558E+00 -0.26198E+01 2040 0.873E+00 0.798E+02
DAV: 15 0.519493236113E+03 -0.48823E+00 -0.36278E+00 1872 0.406E+00 0.838E+02
DAV: 16 0.518517244104E+03 -0.97599E+00 -0.43798E-01 2376 0.132E+00 0.871E+02
DAV: 17 0.518930057726E+03 0.41281E+00 -0.11704E-01 1824 0.666E-01 0.872E+02
DAV: 18 0.519434010441E+03 0.50395E+00 -0.52775E-02 1896 0.440E-01 0.860E+02
DAV: 19 0.519443470766E+03 0.94603E-02 -0.15065E-02 1768 0.285E-01 0.857E+02
DAV: 20 0.520432255049E+03 0.98878E+00 -0.18452E-01 1960 0.859E-01 0.833E+02
DAV: 21 0.522120860880E+03 0.16886E+01 -0.76773E-01 1952 0.162E+00 0.790E+02
DAV: 22 0.521470274404E+03 -0.65059E+00 -0.23334E-01 1840 0.955E-01 0.804E+02
DAV: 23 0.521603448803E+03 0.13317E+00 -0.33746E-01 1952 0.108E+00 0.794E+02
DAV: 24 0.521014154790E+03 -0.58929E+00 -0.11208E-01 1856 0.679E-01 0.808E+02
DAV: 25 0.520338886362E+03 -0.67527E+00 -0.19903E-01 1984 0.911E-01 0.831E+02
DAV: 26 0.520186726326E+03 -0.15216E+00 -0.49061E-02 1920 0.492E-01 0.836E+02
DAV: 27 0.520210331017E+03 0.23605E-01 -0.29605E-02 1816 0.368E-01 0.838E+02
DAV: 28 0.519437934058E+03 -0.77240E+00 -0.15079E-01 1880 0.690E-01 0.856E+02
DAV: 29 0.519610582628E+03 0.17265E+00 -0.16572E-02 1624 0.333E-01 0.854E+02
DAV: 30 0.520082290463E+03 0.47171E+00 -0.55591E-01 1920 0.122E+00 0.851E+02
DAV: 31 0.519957806570E+03 -0.12448E+00 -0.43389E-02 1624 0.497E-01 0.853E+02
DAV: 32 0.519467720578E+03 -0.49009E+00 -0.95894E-02 1944 0.543E-01 0.867E+02
DAV: 33 0.519463436294E+03 -0.42843E-02 -0.10354E-02 1696 0.254E-01 0.867E+02
DAV: 34 0.518640709100E+03 -0.82273E+00 -0.17663E-01 1864 0.674E-01 0.875E+02
DAV: 35 0.519387265335E+03 0.74656E+00 -0.76361E-01 1656 0.153E+00 0.851E+02
DAV: 36 0.519313696729E+03 -0.73569E-01 -0.34382E-01 1728 0.109E+00 0.850E+02
DAV: 37 0.519306170309E+03 -0.75264E-02 -0.23992E-02 1960 0.291E-01 0.851E+02
DAV: 38 0.519633736304E+03 0.32757E+00 -0.17061E-02 1992 0.272E-01 0.844E+02
DAV: 39 0.520540261137E+03 0.90652E+00 -0.70450E-01 1592 0.169E+00 0.821E+02
DAV: 40 0.520227778424E+03 -0.31248E+00 -0.19548E+00 1584 0.251E+00 0.836E+02
DAV: 41 0.520475326371E+03 0.24755E+00 -0.60988E-01 1952 0.127E+00 0.831E+02
DAV: 42 0.523829919933E+03 0.33546E+01 -0.14420E+01 1688 0.638E+00 0.814E+02
DAV: 43 0.523642075479E+03 -0.18784E+00 -0.87348E-01 1808 0.152E+00 0.812E+02
DAV: 44 0.523599428530E+03 -0.42647E-01 -0.12353E-01 1624 0.863E-01 0.809E+02
DAV: 45 0.523799310723E+03 0.19988E+00 -0.48496E-02 1880 0.507E-01 0.810E+02
DAV: 46 0.525628290166E+03 0.18290E+01 -0.37269E+00 1744 0.396E+00 0.812E+02
DAV: 47 0.531289335226E+03 0.56610E+01 -0.28676E+01 1528 0.788E+00 0.791E+02
DAV: 48 0.535103718149E+03 0.38144E+01 -0.56075E+00 1768 0.489E+00 0.782E+02
DAV: 49 0.534660980319E+03 -0.44274E+00 -0.77598E-01 2064 0.180E+00 0.779E+02
DAV: 50 0.535485418417E+03 0.82444E+00 -0.11046E+00 1944 0.191E+00 0.747E+02
DAV: 51 0.653010419596E+03 0.11753E+03 -0.75723E+02 2032 0.689E+01 0.253E+02
DAV: 52 0.697133873444E+03 0.44123E+02 -0.17065E+02 1776 0.321E+01 0.547E+02
DAV: 53 0.696792292245E+03 -0.34158E+00 -0.30868E+01 1872 0.138E+01 0.570E+02
DAV: 54 0.718284694158E+03 0.21492E+02 -0.50695E+02 1664 0.717E+01 0.577E+02
DAV: 55 0.720163589612E+03 0.18789E+01 -0.12956E+01 1656 0.866E+00 0.560E+02
DAV: 56 0.747362839246E+03 0.27199E+02 -0.46421E+02 1976 0.435E+01 0.815E+02
DAV: 57 0.761119011195E+03 0.13756E+02 -0.13696E+02 2072 0.221E+01 0.713E+02
DAV: 58 0.655487989035E+03 -0.10563E+03 -0.59100E+02 2256 0.279E+01 0.640E+02
DAV: 59 0.650516926176E+03 -0.49711E+01 -0.78897E+01 1792 0.106E+01 0.765E+02
DAV: 60 0.751905643642E+03 0.10139E+03 -0.96692E+01 2192 0.780E+00 0.509E+02
DAV: 61 -0.363850934396E+03 -0.11158E+04 -0.89144E+03 1992 0.188E+02 0.137E+03
DAV: 62 -0.184917314533E+05 -0.18128E+05 -0.16998E+05 2312 0.116E+03 0.542E+02
DAV: 63 0.841202751592E+03 0.19333E+05 -0.17764E+03 1656 0.512E+01 0.427E+02
DAV: 64 0.885215583585E+03 0.44013E+02 -0.13311E+02 1792 0.271E+01 0.566E+02
-----------------------------------------------------------------------------
| |
| 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 = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/172.16.0.59-32000-task14810"
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 4 "/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64/vasp_gpu"
1
1
1
1
*****************************