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 0.101550151133E+04 0.10155E+04 -0.38106E+04 1408 0.921E+02
DAV: 2 0.406888005951E+03 -0.60861E+03 -0.58444E+03 1896 0.175E+02
DAV: 3 0.287538826767E+03 -0.11935E+03 -0.11565E+03 2456 0.665E+01
DAV: 4 0.275136656629E+03 -0.12402E+02 -0.12235E+02 2168 0.215E+01
DAV: 5 0.274715429067E+03 -0.42123E+00 -0.41799E+00 2040 0.451E+00 0.107E+03
DAV: 6 0.295746936475E+03 0.21032E+02 -0.87157E+02 2304 0.512E+01 0.257E+02
DAV: 7 0.303906776965E+03 0.81598E+01 -0.42045E+02 2400 0.337E+01 0.200E+02
DAV: 8 0.338803991010E+03 0.34897E+02 -0.19167E+02 2088 0.313E+01 0.335E+02
DAV: 9 0.331549297358E+03 -0.72547E+01 -0.54760E+01 2120 0.129E+01 0.367E+02
DAV: 10 0.330866186129E+03 -0.68311E+00 -0.63726E+00 2056 0.434E+00 0.372E+02
DAV: 11 0.329659419866E+03 -0.12068E+01 -0.50964E+00 2048 0.292E+00 0.369E+02
DAV: 12 0.330070377991E+03 0.41096E+00 -0.41674E+00 1936 0.468E+00 0.346E+02
DAV: 13 0.319841399434E+03 -0.10229E+02 -0.85543E+01 1816 0.237E+01 0.187E+02
DAV: 14 0.318438899637E+03 -0.14025E+01 -0.58862E+01 1976 0.162E+01 0.984E+01
DAV: 15 0.330104070487E+03 0.11665E+02 -0.19883E+01 1856 0.947E+00 0.104E+02
DAV: 16 0.335342606793E+03 0.52385E+01 -0.53081E+00 1992 0.459E+00 0.986E+01
DAV: 17 0.340373403584E+03 0.50308E+01 -0.65620E+00 1896 0.493E+00 0.843E+01
DAV: 18 0.348908455689E+03 0.85351E+01 -0.17232E+01 1936 0.911E+00 0.629E+01
DAV: 19 0.351600180550E+03 0.26917E+01 -0.80381E+00 2192 0.567E+00 0.437E+01
DAV: 20 0.348350169671E+03 -0.32500E+01 -0.14455E+00 1808 0.293E+00 0.484E+01
DAV: 21 0.349580999145E+03 0.12308E+01 -0.38103E-01 1720 0.157E+00 0.514E+01
DAV: 22 0.343863402447E+03 -0.57176E+01 -0.55349E+00 1584 0.509E+00 0.456E+01
DAV: 23 0.339380702908E+03 -0.44827E+01 -0.17100E+01 1952 0.787E+00 0.348E+01
DAV: 24 0.339192972710E+03 -0.18773E+00 -0.97554E+00 1664 0.662E+00 0.372E+01
DAV: 25 0.339065803763E+03 -0.12717E+00 -0.29896E+00 1984 0.342E+00 0.384E+01
DAV: 26 0.338454093353E+03 -0.61171E+00 -0.12967E+00 1632 0.241E+00 0.396E+01
DAV: 27 0.338461677277E+03 0.75839E-02 -0.12400E-01 1888 0.775E-01 0.399E+01
DAV: 28 0.338390794469E+03 -0.70883E-01 -0.88023E-02 1624 0.770E-01 0.399E+01
DAV: 29 0.338420493726E+03 0.29699E-01 -0.20618E-01 1608 0.101E+00 0.400E+01
DAV: 30 0.338519206307E+03 0.98713E-01 -0.14890E+00 1544 0.257E+00 0.408E+01
DAV: 31 0.338433179101E+03 -0.86027E-01 -0.19080E-01 1984 0.836E-01 0.414E+01
DAV: 32 0.337714023804E+03 -0.71916E+00 -0.67910E-01 1632 0.163E+00 0.441E+01
DAV: 33 0.338418956073E+03 0.70493E+00 -0.31757E+00 1440 0.364E+00 0.401E+01
DAV: 34 0.338297929254E+03 -0.12103E+00 -0.22869E-01 1552 0.107E+00 0.403E+01
DAV: 35 0.338336756728E+03 0.38827E-01 -0.49412E-01 1480 0.144E+00 0.403E+01
DAV: 36 0.338380864781E+03 0.44108E-01 -0.36970E-02 1728 0.408E-01 0.404E+01
DAV: 37 0.338060676420E+03 -0.32019E+00 -0.26539E-01 1504 0.972E-01 0.406E+01
DAV: 38 0.338967269115E+03 0.90659E+00 -0.10449E+00 1552 0.223E+00 0.405E+01
DAV: 39 0.339675195980E+03 0.70793E+00 -0.18515E+00 1648 0.287E+00 0.403E+01
DAV: 40 0.340751495043E+03 0.10763E+01 -0.34180E+00 1784 0.387E+00 0.386E+01
DAV: 41 0.340660807296E+03 -0.90688E-01 -0.55481E-01 1688 0.154E+00 0.384E+01
DAV: 42 0.340667393744E+03 0.65864E-02 -0.94981E-02 1872 0.675E-01 0.385E+01
DAV: 43 0.340646458243E+03 -0.20936E-01 -0.23461E-01 1720 0.103E+00 0.395E+01
DAV: 44 0.340459071013E+03 -0.18739E+00 -0.86769E-01 1544 0.172E+00 0.379E+01
DAV: 45 0.340904325292E+03 0.44525E+00 -0.79484E-01 1536 0.185E+00 0.381E+01
DAV: 46 0.340351084315E+03 -0.55324E+00 -0.10109E+00 1520 0.195E+00 0.381E+01
DAV: 47 0.340685373091E+03 0.33429E+00 -0.20493E+00 1528 0.248E+00 0.370E+01
DAV: 48 0.340528008660E+03 -0.15736E+00 -0.22745E-01 1744 0.903E-01 0.375E+01
DAV: 49 0.340428783900E+03 -0.99225E-01 -0.57450E-02 1736 0.599E-01 0.379E+01
DAV: 50 0.340308348042E+03 -0.12044E+00 -0.57266E-02 1736 0.546E-01 0.385E+01
DAV: 51 0.403547051028E+03 0.63239E+02 -0.25923E+02 1496 0.380E+01 0.488E+01
DAV: 52 0.417069057316E+03 0.13522E+02 -0.75066E+01 2208 0.187E+01 0.104E+03
DAV: 53 0.416575540467E+03 -0.49352E+00 -0.19085E+01 2072 0.800E+00 0.124E+03
DAV: 54 0.415289350249E+03 -0.12862E+01 -0.17472E+00 2384 0.236E+00 0.150E+03
DAV: 55 0.400519653726E+03 -0.14770E+02 -0.50858E+01 2088 0.777E+00 0.485E+03
DAV: 56 0.350469823175E+03 -0.50050E+02 -0.10721E+03 2016 0.590E+01 0.241E+03
DAV: 57 -0.794508499605E+02 -0.42992E+03 -0.20399E+03 2096 0.596E+01 0.777E+03
DAV: 58 0.439554695554E+03 0.51901E+03 -0.17572E+03 1640 0.901E+01 0.142E+03
DAV: 59 0.423611698597E+03 -0.15943E+02 -0.72707E+02 1656 0.637E+01 0.930E+01
DAV: 60 0.511050277673E+03 0.87439E+02 -0.34443E+02 1680 0.461E+01 0.102E+02
DAV: 61 0.451167682859E+03 -0.59883E+02 -0.18557E+04 2024 0.828E+02 0.913E+03
DAV: 62 0.631779742405E+03 0.18061E+03 -0.76944E+02 2312 0.585E+01 0.929E+03
DAV: 63 0.611328046302E+03 -0.20452E+02 -0.75205E+01 2248 0.181E+01 0.950E+03
DAV: 64 0.230908677914E+03 -0.38042E+03 -0.10267E+03 2040 0.469E+01 0.123E+04
DAV: 65 -0.440294706917E+03 -0.67120E+03 -0.25033E+02 1880 0.346E+01 0.130E+04
DAV: 66 0.655339638774E+03 0.10956E+04 -0.49426E+03 1976 0.104E+02 0.127E+03
DAV: 67 -0.106181804786E+06 -0.10684E+06 -0.10096E+06 2784 0.486E+03 0.209E+04
DAV: 68 -0.266151711837E+05 0.79567E+05 -0.53765E+04 2136 0.169E+03 0.264E+04
DAV: 69 -0.433178394352E+05 -0.16703E+05 -0.60086E+05 2296 0.601E+02 0.234E+04
DAV: 70 -0.232096560894E+05 0.20108E+05 -0.15828E+05 2208 0.367E+03 0.184E+04
DAV: 71 0.198093103391E+04 0.25191E+05 -0.18288E+05 1480 0.122E+04 0.590E+03
DAV: 72 0.469735981487E+03 -0.15112E+04 -0.52287E+03 1864 0.130E+02 0.983E+03
DAV: 73 0.117584529855E+04 0.70611E+03 -0.61598E+03 1480 0.478E+02 0.345E+02
DAV: 74 -0.639063718994E+04 -0.75665E+04 -0.63361E+04 2448 0.106E+02 0.694E+03
DAV: 75 -0.123490515092E+05 -0.59584E+04 -0.11372E+05 2272 0.730E+02 0.358E+03
DAV: 76 0.810300674361E+03 0.13159E+05 -0.42847E+03 1944 0.179E+02 0.616E+02
DAV: 77 0.950492116455E+03 0.14019E+03 -0.65627E+04 1408 0.653E+03 0.149E+03
DAV: 78 0.763559316420E+03 -0.18693E+03 -0.13009E+03 1568 0.110E+02 0.408E+02
DAV: 79 0.708929332985E+03 -0.54630E+02 -0.62265E+02 2320 0.595E+01 0.112E+03
DAV: 80 0.709587744971E+03 0.65841E+00 -0.41332E+02 1888 0.468E+01 0.422E+02
DAV: 81 0.949168102555E+03 0.23958E+03 -0.61030E+03 2272 0.307E+02 0.471E+02
DAV: 82 0.112947860157E+04 0.18031E+03 -0.11637E+03 2216 0.958E+01 0.118E+03
DAV: 83 -0.411245990460E+05 -0.42254E+05 -0.28540E+05 2752 0.421E+03 0.127E+04
DAV: 84 0.688705121210E+03 0.41813E+05 -0.12827E+04 1608 0.221E+02 0.267E+02
DAV: 85 -0.496890952316E+04 -0.56576E+04 -0.33747E+04 2440 0.609E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 136.00022 new 135.82991
0.174E+03
DAV: 86 -0.136306936521E+04 0.36058E+04 -0.35522E+03 1704 0.172E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 135.82991 new 136.38551
0.168E+03
DAV: 87 0.569055598927E+03 0.19321E+04 -0.25015E+03 1872 0.798E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 136.38551 new 136.30882
0.241E+02
DAV: 88 0.447989218286E+03 -0.12107E+03 -0.22697E+02 1864 0.464E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 136.30882 new 136.39203
0.298E+02
DAV: 89 -0.116013175271E+04 -0.16081E+04 -0.19561E+04 1576 0.125E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 136.39203 new 137.98885
0.446E+03
DAV: 90 0.485796737636E+03 0.16459E+04 -0.51614E+03 1560 0.130E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 137.98885 new 138.28916
0.142E+02
DAV: 91 -0.214574406313E+04 -0.26315E+04 -0.22143E+04 2584 0.164E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 138.28916 new 139.10440
0.171E+04
DAV: 92 0.319694425255E+03 0.24654E+04 -0.55573E+03 1976 0.133E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 139.10440 new 138.93240
0.995E+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-task13892"
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
*****************************