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 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 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 0.137946188228E+04 0.13795E+04 -0.39384E+04 1448 0.923E+02 DAV: 2 0.643592316120E+03 -0.73587E+03 -0.70636E+03 2104 0.188E+02 DAV: 3 0.473071793327E+03 -0.17052E+03 -0.16493E+03 2448 0.809E+01 DAV: 4 0.460154110004E+03 -0.12918E+02 -0.12588E+02 2064 0.241E+01 DAV: 5 0.459396762378E+03 -0.75735E+00 -0.74101E+00 2288 0.568E+00 0.252E+03 DAV: 6 0.494685369902E+03 0.35289E+02 -0.14870E+03 2072 0.770E+01 0.100E+03 DAV: 7 0.165686519543E+03 -0.32900E+03 -0.54480E+03 2688 0.110E+02 0.107E+03 DAV: 8 0.612212814647E+03 0.44653E+03 -0.22331E+03 2304 0.900E+01 0.764E+02 DAV: 9 0.563883469325E+03 -0.48329E+02 -0.47607E+02 2112 0.412E+01 0.355E+02 DAV: 10 0.567633829232E+03 0.37504E+01 -0.46642E+01 2008 0.124E+01 0.249E+02 DAV: 11 0.572910546889E+03 0.52767E+01 -0.57257E+00 1992 0.476E+00 0.239E+02 DAV: 12 0.581438134855E+03 0.85276E+01 -0.13364E+01 2040 0.635E+00 0.290E+02 DAV: 13 0.561866161267E+03 -0.19572E+02 -0.12358E+02 2168 0.235E+01 0.573E+02 DAV: 14 0.581799962102E+03 0.19934E+02 -0.65326E+01 2080 0.185E+01 0.832E+02 DAV: 15 0.585011719596E+03 0.32118E+01 -0.11128E+01 2064 0.723E+00 0.815E+02 DAV: 16 0.582222478262E+03 -0.27892E+01 -0.26805E+01 2280 0.121E+01 0.726E+02 DAV: 17 0.583908343327E+03 0.16859E+01 -0.75441E+00 1872 0.507E+00 0.665E+02 DAV: 18 0.585751167082E+03 0.18428E+01 -0.10529E+01 1968 0.512E+00 0.554E+02 DAV: 19 0.587881471878E+03 0.21303E+01 -0.78394E+00 2016 0.513E+00 0.460E+02 DAV: 20 0.594033635616E+03 0.61522E+01 -0.71680E+00 2216 0.514E+00 0.328E+02 DAV: 21 0.594037574580E+03 0.39390E-02 -0.14172E+00 1712 0.243E+00 0.286E+02 DAV: 22 0.594061253202E+03 0.23679E-01 -0.10658E-01 2192 0.719E-01 0.282E+02 DAV: 23 0.594273805250E+03 0.21255E+00 -0.63599E-02 1920 0.518E-01 0.269E+02 DAV: 24 0.594260390834E+03 -0.13414E-01 -0.17190E-02 1816 0.280E-01 0.263E+02 DAV: 25 0.594287326715E+03 0.26936E-01 -0.33714E-02 1568 0.332E-01 0.258E+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-task14308" 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 *****************************