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 3 (rank 3, local rank 3, 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 0.150412038793E+04 0.15041E+04 -0.39047E+04 1456 0.921E+02
DAV: 2 0.780550534822E+03 -0.72357E+03 -0.69170E+03 2008 0.191E+02
DAV: 3 0.602910758605E+03 -0.17764E+03 -0.17227E+03 2616 0.794E+01
DAV: 4 0.580037594370E+03 -0.22873E+02 -0.22267E+02 2136 0.308E+01
DAV: 5 0.578824962881E+03 -0.12126E+01 -0.11946E+01 2128 0.752E+00 0.124E+03
DAV: 6 0.575149925373E+03 -0.36750E+01 -0.17175E+03 2664 0.762E+01 0.313E+02
DAV: 7 0.588331627226E+03 0.13182E+02 -0.21275E+03 2464 0.643E+01 0.253E+02
DAV: 8 0.702449638025E+03 0.11412E+03 -0.47385E+02 2016 0.457E+01 0.271E+02
DAV: 9 0.684496792555E+03 -0.17953E+02 -0.12965E+02 2032 0.191E+01 0.261E+02
DAV: 10 0.681557295539E+03 -0.29395E+01 -0.14031E+01 2112 0.609E+00 0.278E+02
DAV: 11 0.666825903231E+03 -0.14731E+02 -0.62357E+01 2088 0.927E+00 0.244E+02
DAV: 12 0.664406153683E+03 -0.24197E+01 -0.21965E+02 1920 0.257E+01 0.133E+02
DAV: 13 0.284818152243E+03 -0.37959E+03 -0.33990E+03 2360 0.392E+01 0.118E+04
DAV: 14 0.644610902299E+03 0.35979E+03 -0.73028E+02 1912 0.346E+01 0.964E+03
DAV: 15 -0.962184781975E+03 -0.16068E+04 -0.71755E+03 2248 0.182E+02 0.139E+04
DAV: 16 -0.133449650364E+04 -0.37231E+03 -0.23104E+03 1696 0.838E+01 0.149E+04
DAV: 17 -0.537352115287E+05 -0.52401E+05 -0.32172E+03 2016 0.758E+02 0.149E+04
DAV: 18 0.680238177066E+03 0.54415E+05 -0.25171E+03 1784 0.364E+01 0.177E+02
DAV: 19 0.605250101960E+03 -0.74988E+02 -0.12224E+02 1976 0.183E+01 0.167E+02
DAV: 20 0.629174423664E+03 0.23924E+02 -0.50753E+01 1824 0.143E+01 0.147E+02
DAV: 21 0.645756624233E+03 0.16582E+02 -0.33903E+01 1896 0.115E+01 0.126E+02
DAV: 22 0.651485319687E+03 0.57287E+01 -0.39408E+01 1816 0.963E+00 0.114E+02
DAV: 23 0.659615427029E+03 0.81301E+01 -0.14837E+01 1936 0.634E+00 0.110E+02
DAV: 24 0.674810716520E+03 0.15195E+02 -0.24283E+01 1888 0.853E+00 0.939E+01
DAV: 25 0.673688052168E+03 -0.11227E+01 -0.35715E+00 2016 0.317E+00 0.983E+01
DAV: 26 0.675767621154E+03 0.20796E+01 -0.18204E+00 1824 0.251E+00 0.955E+01
DAV: 27 0.681863209349E+03 0.60956E+01 -0.86931E+00 1632 0.556E+00 0.887E+01
DAV: 28 0.685297498613E+03 0.34343E+01 -0.39958E+00 1904 0.376E+00 0.832E+01
DAV: 29 0.686111937625E+03 0.81444E+00 -0.39121E-01 1992 0.128E+00 0.809E+01
DAV: 30 0.689462654298E+03 0.33507E+01 -0.11709E+01 1568 0.756E+00 0.744E+01
DAV: 31 0.691256084636E+03 0.17934E+01 -0.14552E+00 2104 0.234E+00 0.718E+01
DAV: 32 0.695177171931E+03 0.39211E+01 -0.11889E+00 1824 0.242E+00 0.697E+01
DAV: 33 0.697950446823E+03 0.27733E+01 -0.12169E+00 2064 0.201E+00 0.663E+01
DAV: 34 0.697260556372E+03 -0.68989E+00 -0.44047E+00 1680 0.281E+00 0.642E+01
DAV: 35 0.699501376032E+03 0.22408E+01 -0.14560E+00 1800 0.225E+00 0.594E+01
DAV: 36 0.700180987513E+03 0.67961E+00 -0.14034E+00 1912 0.207E+00 0.554E+01
DAV: 37 0.699035709215E+03 -0.11453E+01 -0.14957E+00 1728 0.218E+00 0.531E+01
DAV: 38 0.698989325650E+03 -0.46384E-01 -0.10251E+00 1904 0.195E+00 0.499E+01
DAV: 39 0.698892188957E+03 -0.97137E-01 -0.75341E-01 1864 0.166E+00 0.479E+01
DAV: 40 0.698138381459E+03 -0.75381E+00 -0.59772E-01 1720 0.146E+00 0.468E+01
DAV: 41 0.696658882250E+03 -0.14795E+01 -0.26645E+00 1688 0.290E+00 0.437E+01
DAV: 42 0.697033117429E+03 0.37424E+00 -0.25717E+00 1920 0.257E+00 0.387E+01
DAV: 43 0.696915338424E+03 -0.11778E+00 -0.20384E-01 1952 0.810E-01 0.379E+01
DAV: 44 0.697090297948E+03 0.17496E+00 -0.26835E-02 1936 0.357E-01 0.380E+01
DAV: 45 0.696529544159E+03 -0.56075E+00 -0.38937E-01 1592 0.104E+00 0.392E+01
DAV: 46 0.696542793006E+03 0.13249E-01 -0.39355E-01 1616 0.121E+00 0.406E+01
DAV: 47 0.696541988318E+03 -0.80469E-03 -0.66817E-02 1832 0.425E-01 0.409E+01
DAV: 48 0.696326239132E+03 -0.21575E+00 -0.71920E-01 1536 0.130E+00 0.418E+01
DAV: 49 0.696303720360E+03 -0.22519E-01 -0.44033E-02 2128 0.295E-01 0.421E+01
DAV: 50 0.694978075019E+03 -0.13256E+01 -0.26936E-01 1656 0.997E-01 0.432E+01
DAV: 51 0.711013281360E+03 0.16035E+02 -0.96632E+01 1528 0.182E+01 0.234E+01
DAV: 52 0.708878511368E+03 -0.21348E+01 -0.68754E+00 1808 0.524E+00 0.193E+01
DAV: 53 0.708852075436E+03 -0.26436E-01 -0.51597E-01 2280 0.144E+00 0.193E+01
DAV: 54 0.708768594856E+03 -0.83481E-01 -0.28397E-02 2240 0.336E-01 0.193E+01
DAV: 55 0.708811545558E+03 0.42951E-01 -0.27282E-03 2184 0.105E-01 0.193E+01
DAV: 56 0.711394067537E+03 0.25825E+01 -0.45631E+01 1424 0.139E+01 0.226E+01
DAV: 57 0.711565141327E+03 0.17107E+00 -0.12963E+01 1528 0.799E+00 0.264E+01
DAV: 58 0.711482186545E+03 -0.82955E-01 -0.18699E+00 2072 0.263E+00 0.275E+01
DAV: 59 0.707377929529E+03 -0.41043E+01 -0.39114E+00 1640 0.402E+00 0.219E+01
DAV: 60 0.704653020367E+03 -0.27249E+01 -0.28604E+01 1640 0.944E+00 0.151E+01
DAV: 61 0.706035117040E+03 0.13821E+01 -0.82100E+00 1848 0.567E+00 0.155E+01
DAV: 62 0.708319740780E+03 0.22846E+01 -0.55615E+00 1840 0.461E+00 0.192E+01
DAV: 63 0.708625176600E+03 0.30544E+00 -0.31121E+00 1784 0.326E+00 0.215E+01
DAV: 64 0.708142392868E+03 -0.48278E+00 -0.19086E+00 1944 0.243E+00 0.224E+01
DAV: 65 0.708752955827E+03 0.61056E+00 -0.17121E+00 1888 0.226E+00 0.232E+01
DAV: 66 0.709850826059E+03 0.10979E+01 -0.14556E+00 1672 0.248E+00 0.235E+01
DAV: 67 0.711359459013E+03 0.15086E+01 -0.11089E+00 1944 0.178E+00 0.243E+01
DAV: 68 0.713255529699E+03 0.18961E+01 -0.10620E+00 1792 0.181E+00 0.248E+01
DAV: 69 0.715543602625E+03 0.22881E+01 -0.13570E+00 1848 0.200E+00 0.247E+01
DAV: 70 0.715584011526E+03 0.40409E-01 -0.35671E-01 1856 0.111E+00 0.241E+01
DAV: 71 0.713340988988E+03 -0.22430E+01 -0.82825E-01 1680 0.199E+00 0.218E+01
DAV: 72 0.716200161371E+03 0.28592E+01 -0.96462E-01 1704 0.211E+00 0.225E+01
DAV: 73 0.716793409843E+03 0.59325E+00 -0.30022E-01 1952 0.946E-01 0.223E+01
DAV: 74 0.716923127786E+03 0.12972E+00 -0.22492E-02 1912 0.343E-01 0.225E+01
DAV: 75 0.717839790028E+03 0.91666E+00 -0.19301E-01 1728 0.660E-01 0.229E+01
-----------------------------------------------------------------------------
| |
| 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-task13922"
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
*****************************