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
Using device 3 (rank 3, local rank 3, 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 0.195093608311E+04 0.19509E+04 -0.38311E+04 1408 0.923E+02
DAV: 2 0.128370280419E+04 -0.66723E+03 -0.63417E+03 1984 0.183E+02
DAV: 3 0.109901216143E+04 -0.18469E+03 -0.18164E+03 2712 0.777E+01
DAV: 4 0.107480517612E+04 -0.24207E+02 -0.24085E+02 1968 0.290E+01
DAV: 5 0.107412503617E+04 -0.68014E+00 -0.67758E+00 2064 0.638E+00 0.140E+03
DAV: 6 0.115374170075E+04 0.79617E+02 -0.99505E+02 2304 0.613E+01 0.454E+02
DAV: 7 0.119608924679E+04 0.42348E+02 -0.19706E+02 2056 0.324E+01 0.228E+02
DAV: 8 0.121279624364E+04 0.16707E+02 -0.12526E+02 2000 0.268E+01 0.296E+02
DAV: 9 0.121010201839E+04 -0.26942E+01 -0.17512E+01 2088 0.875E+00 0.323E+02
DAV: 10 0.121005137553E+04 -0.50643E-01 -0.14643E+00 2160 0.242E+00 0.332E+02
DAV: 11 0.121054098940E+04 0.48961E+00 -0.28870E-01 2304 0.101E+00 0.326E+02
DAV: 12 0.121051045621E+04 -0.30533E-01 -0.11649E-01 2056 0.583E-01 0.319E+02
DAV: 13 0.120940112825E+04 -0.11093E+01 -0.83875E+00 2208 0.412E+00 0.299E+02
DAV: 14 0.120733372713E+04 -0.20674E+01 -0.35875E+00 2152 0.202E+00 0.278E+02
DAV: 15 0.120745873920E+04 0.12501E+00 -0.16512E-01 1856 0.868E-01 0.269E+02
DAV: 16 0.120597217969E+04 -0.14866E+01 -0.31311E-01 2488 0.871E-01 0.254E+02
DAV: 17 0.119864055926E+04 -0.73316E+01 -0.12618E+01 2312 0.807E+00 0.151E+02
DAV: 18 0.119643237812E+04 -0.22082E+01 -0.26597E+01 2112 0.111E+01 0.144E+02
DAV: 19 0.121122923720E+04 0.14797E+02 -0.15436E+01 2176 0.889E+00 0.115E+02
DAV: 20 0.121271834460E+04 0.14891E+01 -0.91093E+00 2224 0.461E+00 0.155E+02
DAV: 21 0.121264871672E+04 -0.69628E-01 -0.12101E+00 2472 0.175E+00 0.178E+02
DAV: 22 0.121212596995E+04 -0.52275E+00 -0.33426E-01 2064 0.904E-01 0.181E+02
DAV: 23 0.121312327649E+04 0.99731E+00 -0.61312E-01 2120 0.986E-01 0.175E+02
DAV: 24 0.121330727154E+04 0.18400E+00 -0.22424E-01 2088 0.768E-01 0.183E+02
DAV: 25 0.121357908396E+04 0.27181E+00 -0.19209E-01 2128 0.728E-01 0.176E+02
DAV: 26 0.121479840020E+04 0.12193E+01 -0.14377E+00 2240 0.173E+00 0.169E+02
DAV: 27 0.121448988547E+04 -0.30851E+00 -0.41838E-01 1824 0.128E+00 0.175E+02
DAV: 28 0.121441509913E+04 -0.74786E-01 -0.71205E-02 2232 0.485E-01 0.176E+02
DAV: 29 0.121418592578E+04 -0.22917E+00 -0.43938E-01 2248 0.106E+00 0.173E+02
DAV: 30 0.121416187298E+04 -0.24053E-01 -0.80091E-02 2136 0.552E-01 0.172E+02
DAV: 31 0.121408002137E+04 -0.81852E-01 -0.16292E-01 2112 0.626E-01 0.170E+02
DAV: 32 0.121509839056E+04 0.10184E+01 -0.13495E+00 2128 0.192E+00 0.166E+02
DAV: 33 0.121469173718E+04 -0.40665E+00 -0.13944E+00 1952 0.193E+00 0.161E+02
DAV: 34 0.121471842855E+04 0.26691E-01 -0.98917E-01 2192 0.149E+00 0.147E+02
DAV: 35 0.121484722267E+04 0.12879E+00 -0.21770E-01 2168 0.800E-01 0.143E+02
DAV: 36 0.121504230884E+04 0.19509E+00 -0.41483E-01 2120 0.101E+00 0.148E+02
DAV: 37 0.121496466478E+04 -0.77644E-01 -0.92116E-02 1824 0.587E-01 0.149E+02
DAV: 38 0.121496360702E+04 -0.10578E-02 -0.84174E-03 2288 0.176E-01 0.148E+02
DAV: 39 0.121512806823E+04 0.16446E+00 -0.18997E-02 2120 0.279E-01 0.148E+02
DAV: 40 0.121547091407E+04 0.34285E+00 -0.33222E-01 2056 0.973E-01 0.148E+02
DAV: 41 0.121574090212E+04 0.26999E+00 -0.40016E-01 2184 0.108E+00 0.150E+02
DAV: 42 0.121613543530E+04 0.39453E+00 -0.53233E-01 2056 0.136E+00 0.150E+02
DAV: 43 0.121610494356E+04 -0.30492E-01 -0.14610E-01 2088 0.700E-01 0.155E+02
DAV: 44 0.121610829558E+04 0.33520E-02 -0.19217E-02 2408 0.213E-01 0.156E+02
DAV: 45 0.121626875385E+04 0.16046E+00 -0.57244E-01 2016 0.109E+00 0.148E+02
DAV: 46 0.121635193451E+04 0.83181E-01 -0.24481E-01 2032 0.868E-01 0.147E+02
DAV: 47 0.121632920803E+04 -0.22726E-01 -0.33050E-01 1984 0.997E-01 0.148E+02
DAV: 48 0.121647503829E+04 0.14583E+00 -0.17011E-01 1856 0.608E-01 0.144E+02
DAV: 49 0.121698342004E+04 0.50838E+00 -0.16300E+00 1848 0.189E+00 0.142E+02
DAV: 50 0.121742958488E+04 0.44616E+00 -0.53195E-01 2280 0.110E+00 0.142E+02
DAV: 51 0.125508773379E+04 0.37658E+02 -0.13654E+02 1648 0.287E+01 0.178E+02
DAV: 52 0.126504654593E+04 0.99588E+01 -0.79507E+01 2128 0.184E+01 0.184E+02
DAV: 53 0.126241504627E+04 -0.26315E+01 -0.67642E+00 2184 0.591E+00 0.197E+02
DAV: 54 0.126241377827E+04 -0.12680E-02 -0.44258E-01 2392 0.135E+00 0.200E+02
DAV: 55 0.126248937970E+04 0.75601E-01 -0.50236E-01 1808 0.178E+00 0.197E+02
DAV: 56 0.128772584940E+04 0.25236E+02 -0.14624E+02 1640 0.284E+01 0.142E+02
DAV: 57 0.130261872901E+04 0.14893E+02 -0.32397E+01 1832 0.133E+01 0.159E+02
DAV: 58 0.132406628742E+04 0.21448E+02 -0.24311E+01 1752 0.117E+01 0.186E+02
DAV: 59 0.132437214102E+04 0.30585E+00 -0.28639E+00 2296 0.348E+00 0.201E+02
DAV: 60 0.135531616633E+04 0.30944E+02 -0.30852E+01 1608 0.139E+01 0.195E+02
DAV: 61 0.135349285417E+04 -0.18233E+01 -0.61548E+01 1496 0.208E+01 0.245E+02
DAV: 62 0.136989529671E+04 0.16402E+02 -0.17046E+01 2000 0.107E+01 0.288E+02
DAV: 63 0.137133094241E+04 0.14356E+01 -0.86831E+00 2176 0.531E+00 0.298E+02
DAV: 64 0.137708317917E+04 0.57522E+01 -0.10117E+01 1832 0.352E+00 0.299E+02
DAV: 65 0.143763797300E+04 0.60555E+02 -0.20047E+01 1648 0.896E+00 0.302E+02
DAV: 66 0.131703189002E+04 -0.12061E+03 -0.53673E+01 1624 0.165E+01 0.195E+02
DAV: 67 0.131158243508E+04 -0.54495E+01 -0.26203E+01 1960 0.111E+01 0.170E+02
DAV: 68 0.132568172676E+04 0.14099E+02 -0.37278E+01 1736 0.154E+01 0.203E+02
DAV: 69 0.131927777695E+04 -0.64039E+01 -0.25408E+01 2096 0.112E+01 0.237E+02
DAV: 70 0.131424810486E+04 -0.50297E+01 -0.45400E+00 2192 0.483E+00 0.227E+02
DAV: 71 0.129373763389E+04 -0.20510E+02 -0.84500E+01 1960 0.214E+01 0.297E+02
DAV: 72 0.129127002338E+04 -0.24676E+01 -0.39830E+01 2136 0.136E+01 0.349E+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-task15004"
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
*****************************