Using device 0 (rank 0, local rank 0, 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
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 0.167072545107E+04 0.16707E+04 -0.38255E+04 1408 0.924E+02
DAV: 2 0.959996886312E+03 -0.71073E+03 -0.68387E+03 2096 0.187E+02
DAV: 3 0.770686293645E+03 -0.18931E+03 -0.18298E+03 2176 0.856E+01
DAV: 4 0.724662482774E+03 -0.46024E+02 -0.44500E+02 1776 0.472E+01
DAV: 5 0.711029973896E+03 -0.13633E+02 -0.12681E+02 1808 0.244E+01 0.322E+03
DAV: 6 0.846597215562E+03 0.13557E+03 -0.58760E+02 2144 0.608E+01 0.671E+02
DAV: 7 0.847101458692E+03 0.50424E+00 -0.16361E+02 1968 0.352E+01 0.532E+02
DAV: 8 0.800079883658E+03 -0.47022E+02 -0.24295E+02 2128 0.484E+01 0.589E+02
DAV: 9 0.847770630670E+03 0.47691E+02 -0.17731E+02 2088 0.435E+01 0.191E+02
DAV: 10 0.859190139106E+03 0.11420E+02 -0.80300E+01 1952 0.183E+01 0.334E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 11 0.859469623973E+03 0.27948E+00 -0.11697E+01 2072 0.680E+00 0.354E+02
DAV: 12 0.858015068457E+03 -0.14546E+01 -0.39434E+00 2096 0.370E+00 0.360E+02
DAV: 13 0.831931376153E+03 -0.26084E+02 -0.58200E+01 1992 0.172E+01 0.394E+02
DAV: 14 0.829979946627E+03 -0.19514E+01 -0.42825E+01 1960 0.114E+01 0.435E+02
DAV: 15 0.804369837946E+03 -0.25610E+02 -0.69314E+01 1856 0.171E+01 0.555E+02
DAV: 16 0.816662230383E+03 0.12292E+02 -0.37019E+01 2056 0.115E+01 0.621E+02
DAV: 17 0.816128838937E+03 -0.53339E+00 -0.69890E+00 1912 0.560E+00 0.577E+02
DAV: 18 0.814562783967E+03 -0.15661E+01 -0.15087E+00 1920 0.247E+00 0.601E+02
DAV: 19 0.812444337508E+03 -0.21184E+01 -0.61715E-01 2056 0.168E+00 0.610E+02
DAV: 20 0.812695423302E+03 0.25109E+00 -0.27092E-01 2032 0.101E+00 0.606E+02
DAV: 21 0.811219178165E+03 -0.14762E+01 -0.21111E+00 1632 0.303E+00 0.598E+02
DAV: 22 0.812201208661E+03 0.98203E+00 -0.69769E+00 1600 0.384E+00 0.642E+02
DAV: 23 0.810867381153E+03 -0.13338E+01 -0.70515E-01 1720 0.166E+00 0.654E+02
DAV: 24 0.809101876412E+03 -0.17655E+01 -0.60784E+00 1696 0.283E+00 0.688E+02
DAV: 25 0.807415012845E+03 -0.16869E+01 -0.29397E+00 1736 0.178E+00 0.672E+02
DAV: 26 0.806844520646E+03 -0.57049E+00 -0.67328E+00 1536 0.506E+00 0.753E+02
DAV: 27 0.824865865662E+03 0.18021E+02 -0.39242E+01 1512 0.130E+01 0.459E+02
DAV: 28 0.830093173447E+03 0.52273E+01 -0.17515E+01 1992 0.726E+00 0.365E+02
DAV: 29 0.831213556484E+03 0.11204E+01 -0.21521E+01 1784 0.805E+00 0.285E+02
DAV: 30 0.833895397500E+03 0.26818E+01 -0.10578E+01 1984 0.724E+00 0.292E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 31 0.833555807162E+03 -0.33959E+00 -0.21634E+00 1976 0.340E+00 0.281E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 32 0.832568199898E+03 -0.98761E+00 -0.10663E+00 1872 0.183E+00 0.290E+02
DAV: 33 0.830933907785E+03 -0.16343E+01 -0.11380E+01 1712 0.513E+00 0.330E+02
DAV: 34 0.824656309877E+03 -0.62776E+01 -0.29440E+01 1888 0.611E+00 0.382E+02
DAV: 35 0.826041672909E+03 0.13854E+01 -0.15296E+01 1728 0.758E+00 0.517E+02
DAV: 36 0.825701049927E+03 -0.34062E+00 -0.11938E+00 2288 0.240E+00 0.519E+02
DAV: 37 0.826194833700E+03 0.49378E+00 -0.17217E-01 2056 0.916E-01 0.531E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 38 0.826273725704E+03 0.78892E-01 -0.66715E-02 1944 0.562E-01 0.529E+02
DAV: 39 0.830406942130E+03 0.41332E+01 -0.66084E+00 1568 0.489E+00 0.464E+02
DAV: 40 0.851504378217E+03 0.21097E+02 -0.49056E+01 1888 0.107E+01 0.427E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
DAV: 41 0.853769407471E+03 0.22650E+01 -0.47469E+00 1928 0.374E+00 0.396E+02
DAV: 42 0.854118340223E+03 0.34893E+00 -0.12434E+00 1808 0.218E+00 0.423E+02
DAV: 43 0.853227081719E+03 -0.89126E+00 -0.23664E+00 1728 0.267E+00 0.426E+02
DAV: 44 0.854294711386E+03 0.10676E+01 -0.22684E+00 1944 0.248E+00 0.406E+02
DAV: 45 0.857029792129E+03 0.27351E+01 -0.12734E+00 1944 0.214E+00 0.389E+02
DAV: 46 0.860669359128E+03 0.36396E+01 -0.27558E+00 1728 0.253E+00 0.365E+02
DAV: 47 0.860809605875E+03 0.14025E+00 -0.34594E-01 1704 0.109E+00 0.372E+02
DAV: 48 0.860453461614E+03 -0.35614E+00 -0.34950E-01 1760 0.730E-01 0.373E+02
DAV: 49 0.861320602056E+03 0.86714E+00 -0.19654E+01 1568 0.631E+00 0.429E+02
DAV: 50 0.861284139928E+03 -0.36462E-01 -0.53069E-01 2000 0.144E+00 0.421E+02
DAV: 51 0.828275129714E+03 -0.33009E+02 -0.16260E+02 1800 0.247E+01 0.650E+02
DAV: 52 0.827072411653E+03 -0.12027E+01 -0.52958E+01 2016 0.143E+01 0.621E+02
DAV: 53 0.819962308288E+03 -0.71101E+01 -0.24379E+01 1928 0.866E+00 0.611E+02
DAV: 54 0.817132266079E+03 -0.28300E+01 -0.81056E+00 1800 0.521E+00 0.613E+02
DAV: 55 0.812008969284E+03 -0.51233E+01 -0.69908E+00 1712 0.483E+00 0.610E+02
DAV: 56 0.996837930727E+03 0.18483E+03 -0.55944E+02 1696 0.600E+01 0.482E+02
DAV: 57 0.957493708865E+03 -0.39344E+02 -0.81657E+01 1800 0.192E+01 0.447E+02
DAV: 58 0.950226001921E+03 -0.72677E+01 -0.11266E+01 2168 0.710E+00 0.474E+02
DAV: 59 0.953796716104E+03 0.35707E+01 -0.31404E+00 1784 0.398E+00 0.467E+02
DAV: 60 0.943708312311E+03 -0.10088E+02 -0.20273E+01 1576 0.872E+00 0.495E+02
DAV: 61 0.971233835854E+03 0.27526E+02 -0.73839E+01 1584 0.154E+01 0.454E+02
DAV: 62 0.987038972172E+03 0.15805E+02 -0.62785E+01 1856 0.139E+01 0.444E+02
DAV: 63 -0.156716582569E+05 -0.16659E+05 -0.12402E+05 2280 0.143E+03 0.299E+03
DAV: 64 0.106766715934E+04 0.16739E+05 -0.21148E+03 1928 0.517E+01 0.501E+02
DAV: 65 0.105656433528E+04 -0.11103E+02 -0.11127E+04 1688 0.683E+02 0.457E+02
DAV: 66 0.861778009177E+03 -0.19479E+03 -0.16243E+03 1968 0.536E+01 0.104E+03
DAV: 67 0.103576130372E+04 0.17398E+03 -0.77943E+02 2104 0.300E+01 0.339E+02
DAV: 68 0.979556890429E+03 -0.56204E+02 -0.13067E+02 1776 0.213E+01 0.252E+02
DAV: 69 0.981725545776E+03 0.21687E+01 -0.30162E+01 2016 0.105E+01 0.255E+02
DAV: 70 0.991401505713E+03 0.96760E+01 -0.13063E+01 1888 0.681E+00 0.254E+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-task14526"
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
*****************************