Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80
Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80
Using device 0 (rank 0, local rank 0, 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 0.182151425971E+04 0.18215E+04 -0.38789E+04 1440 0.924E+02
DAV: 2 0.103484348253E+04 -0.78667E+03 -0.76144E+03 2168 0.198E+02
DAV: 3 0.794176046953E+03 -0.24067E+03 -0.23568E+03 2200 0.969E+01
DAV: 4 0.751024491195E+03 -0.43152E+02 -0.42577E+02 1624 0.479E+01
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 5 0.742574742359E+03 -0.84497E+01 -0.83374E+01 1592 0.233E+01 0.283E+03
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 6 0.914538110475E+03 0.17196E+03 -0.49401E+02 1816 0.527E+01 0.589E+02
DAV: 7 0.909429910892E+03 -0.51082E+01 -0.13658E+02 1760 0.338E+01 0.439E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 8 0.898175818280E+03 -0.11254E+02 -0.16524E+02 2016 0.385E+01 0.559E+02
DAV: 9 0.921233986677E+03 0.23058E+02 -0.52638E+01 1736 0.174E+01 0.385E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 10 0.919860203941E+03 -0.13738E+01 -0.12415E+01 1816 0.754E+00 0.361E+02
DAV: 11 0.923540038184E+03 0.36798E+01 -0.31004E+01 2160 0.102E+01 0.270E+02
DAV: 12 0.923681588823E+03 0.14155E+00 -0.15384E+01 1920 0.614E+00 0.375E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 13 0.921880381069E+03 -0.18012E+01 -0.65605E+00 2024 0.366E+00 0.358E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 14 0.921952796222E+03 0.72415E-01 -0.50671E-01 1752 0.159E+00 0.357E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 15 0.922557799614E+03 0.60500E+00 -0.22953E+00 1840 0.296E+00 0.337E+02
DAV: 16 0.914472472698E+03 -0.80853E+01 -0.15408E+01 2024 0.535E+00 0.320E+02
DAV: 17 0.921354811130E+03 0.68823E+01 -0.42989E+01 2096 0.115E+01 0.364E+02
DAV: 18 0.921440768615E+03 0.85957E-01 -0.15014E+01 1992 0.769E+00 0.370E+02
DAV: 19 0.923262630201E+03 0.18219E+01 -0.50080E+00 2064 0.421E+00 0.362E+02
DAV: 20 0.923150005963E+03 -0.11262E+00 -0.67366E-01 1704 0.170E+00 0.348E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 21 0.922959813562E+03 -0.19019E+00 -0.54605E-01 1968 0.132E+00 0.333E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 22 0.922793675628E+03 -0.16614E+00 -0.32671E+00 1632 0.154E+00 0.327E+02
DAV: 23 0.922891602275E+03 0.97927E-01 -0.10310E+00 1680 0.149E+00 0.322E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 24 0.922749122360E+03 -0.14248E+00 -0.22244E-01 1552 0.802E-01 0.322E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 25 0.922739623405E+03 -0.94990E-02 -0.24073E-02 1760 0.273E-01 0.322E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 26 0.922761465795E+03 0.21842E-01 -0.31086E-01 1504 0.715E-01 0.320E+02
DAV: 27 0.924226248512E+03 0.14648E+01 -0.64779E+00 1440 0.352E+00 0.318E+02
DAV: 28 0.923025338271E+03 -0.12009E+01 -0.31847E+00 1464 0.255E+00 0.325E+02
DAV: 29 0.923110180606E+03 0.84842E-01 -0.48544E-01 1472 0.109E+00 0.325E+02
DAV: 30 0.925309794228E+03 0.21996E+01 -0.20489E+01 1424 0.700E+00 0.337E+02
DAV: 31 0.952059589439E+03 0.26750E+02 -0.39987E+01 1432 0.116E+01 0.342E+02
DAV: 32 0.952238296612E+03 0.17871E+00 -0.23763E+00 2040 0.258E+00 0.332E+02
DAV: 33 0.953876608130E+03 0.16383E+01 -0.73606E-01 1784 0.170E+00 0.332E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 34 0.952526838122E+03 -0.13498E+01 -0.33768E-01 1600 0.148E+00 0.335E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 35 -0.155888112683E+03 -0.11084E+04 -0.10103E+04 2144 0.150E+01 0.109E+04
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 36 0.989683588163E+03 0.11456E+04 -0.18150E+03 1664 0.320E+01 0.310E+02
DAV: 37 0.956303202995E+03 -0.33380E+02 -0.31023E+02 1960 0.315E+01 0.618E+02
DAV: 38 0.103139391486E+04 0.75091E+02 -0.19263E+02 1768 0.343E+01 0.499E+02
DAV: 39 0.975875368486E+03 -0.55519E+02 -0.84618E+01 1840 0.177E+01 0.399E+02
DAV: 40 0.976531202460E+03 0.65583E+00 -0.21762E+01 2144 0.847E+00 0.343E+02
DAV: 41 0.980457592741E+03 0.39264E+01 -0.16352E+01 1632 0.800E+00 0.360E+02
DAV: 42 0.960350217975E+03 -0.20107E+02 -0.14094E+02 2176 0.331E+00 0.355E+02
DAV: 43 0.978474007430E+03 0.18124E+02 -0.75951E+01 2136 0.752E+00 0.341E+02
DAV: 44 0.983609520317E+03 0.51355E+01 -0.73578E+01 1952 0.658E+00 0.344E+02
DAV: 45 0.980506519100E+03 -0.31030E+01 -0.32856E+01 1952 0.372E+00 0.348E+02
DAV: 46 0.981840256348E+03 0.13337E+01 -0.68510E+01 1720 0.522E+00 0.343E+02
DAV: 47 0.979737905509E+03 -0.21024E+01 -0.82878E+00 1992 0.199E+00 0.342E+02
DAV: 48 0.984858033389E+03 0.51201E+01 -0.16996E+00 1664 0.135E+00 0.341E+02
DAV: 49 0.659029929201E+03 -0.32583E+03 -0.30509E+03 1728 0.629E+00 0.104E+03
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 50 0.578886919008E+03 -0.80143E+02 -0.82056E+02 1840 0.341E+01 0.163E+03
DAV: 51 0.102231313479E+04 0.44343E+03 -0.37927E+03 1816 0.620E+01 0.342E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 52 0.100912349335E+04 -0.13190E+02 -0.69862E+01 2072 0.147E+01 0.416E+02
DAV: 53 0.979579128621E+03 -0.29544E+02 -0.10910E+02 2160 0.938E+00 0.331E+03
DAV: 54 0.100520363781E+04 0.25625E+02 -0.34570E+02 2024 0.133E+01 0.448E+02
DAV: 55 0.995377367059E+03 -0.98263E+01 -0.33485E+01 1664 0.142E+01 0.525E+02
DAV: 56 -0.156552014637E+05 -0.16651E+05 -0.14634E+05 2008 0.173E+03 0.557E+03
DAV: 57 0.157928196453E+04 0.17234E+05 -0.13559E+05 2144 0.563E+02 0.578E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 58 0.115242628613E+04 -0.42686E+03 -0.47881E+02 1864 0.444E+01 0.485E+02
DAV: 59 0.116383433207E+04 0.11408E+02 -0.25307E+02 1792 0.375E+01 0.364E+02
DAV: 60 0.117328797133E+04 0.94536E+01 -0.74903E+01 2008 0.178E+01 0.394E+02
DAV: 61 -0.132637237322E+04 -0.24997E+04 -0.21475E+04 2296 0.675E+01 0.174E+03
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 62 0.536297337294E+03 0.18627E+04 -0.86960E+02 2112 0.523E+01 0.319E+03
DAV: 63 0.123488131988E+04 0.69858E+03 -0.12086E+03 2176 0.294E+01 0.304E+02
DAV: 64 0.119923242783E+04 -0.35649E+02 -0.95661E+01 1680 0.233E+01 0.292E+02
DAV: 65 0.124039182673E+04 0.41159E+02 -0.51117E+01 2128 0.121E+01 0.377E+02
DAV: 66 0.986582215171E+03 -0.25381E+03 -0.28663E+02 1800 0.366E+01 0.503E+02
DAV: 67 0.101899259033E+04 0.32410E+02 -0.15594E+02 1912 0.264E+01 0.485E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 68 0.103639520372E+04 0.17403E+02 -0.14082E+02 2072 0.198E+01 0.431E+02
DAV: 69 0.107659226124E+04 0.40197E+02 -0.82337E+01 2088 0.146E+01 0.392E+02
DAV: 70 -0.202139126971E+05 -0.21291E+05 -0.18098E+05 2304 0.137E+02 0.100E+04
-----------------------------------------------------------------------------
| |
| 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 = 10 2 16 |
| |
| ----> 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-task15072"
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
*****************************