Using device 0 (rank 0, local rank 0, local size 1) : Tesla V100-PCIE-16GB
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on 1 cores, 1 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 C Ru
POSCAR found : 2 types and 232 ions
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 CUFFT plans with grid size 108 x 150 x 84...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.942561442657E+04 0.94256E+04 -0.46337E+05 1738 0.104E+03
DAV: 2 -0.448352505735E+03 -0.98740E+04 -0.95190E+04 1940 0.290E+02
DAV: 3 -0.199174454748E+04 -0.15434E+04 -0.14992E+04 1652 0.115E+02
DAV: 4 -0.206800268471E+04 -0.76258E+02 -0.73362E+02 1716 0.282E+01
DAV: 5 -0.207132630846E+04 -0.33236E+01 -0.32303E+01 1884 0.489E+00 0.264E+02
DAV: 6 -0.248470096755E+04 -0.41337E+03 -0.89056E+02 1844 0.686E+01 0.135E+03
DAV: 7 -0.244159776324E+04 0.43103E+02 -0.63264E+02 1708 0.239E+01 0.177E+03
DAV: 8 -0.243015001859E+04 0.11448E+02 -0.52800E+01 2044 0.640E+00 0.213E+03
DAV: 9 -0.239028712328E+04 0.39863E+02 -0.20646E+01 1876 0.431E+00 0.217E+03
DAV: 10 -0.262766909050E+04 -0.23738E+03 -0.33162E+01 1844 0.295E+01 0.263E+03
DAV: 11 -0.269562282618E+04 -0.67954E+02 -0.40330E+01 1668 0.118E+01 0.232E+03
DAV: 12 -0.270399383804E+04 -0.83710E+01 -0.11653E+01 1700 0.437E+00 0.200E+03
DAV: 13 -0.277328607361E+04 -0.69292E+02 -0.81282E+00 1940 0.440E+00 0.259E+03
DAV: 14 -0.277337595369E+04 -0.89880E-01 -0.75176E-01 1644 0.114E+00 0.259E+03
DAV: 15 -0.290206055299E+04 -0.12868E+03 -0.10409E+01 2020 0.702E+00 0.279E+03
DAV: 16 -0.292261659567E+04 -0.20556E+02 -0.25937E+00 1636 0.170E+00 0.279E+03
DAV: 17 -0.351798320446E+04 -0.59537E+03 -0.75298E+01 1868 0.269E+01 0.354E+03
DAV: 18 -0.356322190996E+04 -0.45239E+02 -0.24669E+01 1644 0.510E+00 0.362E+03
DAV: 19 -0.356295718755E+04 0.26472E+00 -0.75224E+00 2188 0.115E+00 0.368E+03
DAV: 20 -0.351672926255E+04 0.46228E+02 -0.23887E+00 1756 0.285E+00 0.368E+03
DAV: 21 -0.339699183949E+04 0.11974E+03 -0.24718E+01 1780 0.128E+01 0.370E+03
DAV: 22 -0.315628026177E+04 0.24071E+03 -0.16587E+02 1820 0.352E+01 0.284E+03
DAV: 23 -0.312292865595E+04 0.33352E+02 -0.99763E+01 1748 0.103E+01 0.252E+03
DAV: 24 -0.311868196849E+04 0.42467E+01 -0.59084E+00 1700 0.469E+00 0.245E+03
DAV: 25 -0.306589325869E+04 0.52789E+02 -0.48535E+00 1684 0.363E+00 0.246E+03
DAV: 26 -0.314175691283E+04 -0.75864E+02 -0.18320E+02 1836 0.416E+01 0.241E+03
DAV: 27 -0.233003250914E+04 0.81172E+03 -0.75324E+02 1738 0.670E+01 0.130E+03
DAV: 28 -0.136623102627E+06 -0.13429E+06 -0.12317E+06 2652 0.284E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1167.99995 new 1165.95796
0.530E+03
DAV: 29 -0.432769089355E+04 0.13230E+06 -0.24577E+04 1498 0.170E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1165.95796 new 1180.19564
0.763E+02
DAV: 30 -0.899469576316E+04 -0.46670E+04 -0.81681E+04 1722 0.143E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1180.19564 new 1170.84840
0.742E+02
DAV: 31 -0.944398676550E+05 -0.85445E+05 -0.12833E+05 1626 0.973E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1170.84840 new 1178.50005
0.107E+04
DAV: 32 -0.125168451711E+14 -0.12517E+14 -0.11044E+14 2250 0.177E+06BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1178.50005 new 1091.17280
0.334E+04
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
1.750968116661757E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
3.713829016649002E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
1.336985770287457E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
2.603325350727969E-005
DAV: 33 -0.459098370823E+12 0.12058E+14 -0.34670E+12 1623 0.380E+06BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1091.17280 new 973.40812
0.749E+04
DAV: 34 -0.329250384815E+10 0.45581E+12 -0.32168E+10 1807 0.680E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 973.40812 new 843.61126
0.889E+04
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
2.265890353861773E-003
DAV: 35 -0.224914803081E+08 0.32700E+10 -0.62943E+05 1442 0.184E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 843.61126 new 779.98766
0.809E+04
DAV: 36 -0.196917052751E+07 0.20522E+08 -0.23863E+05 1402 0.126E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 779.98766 new 864.64390
0.361E+04
DAV: 37 -0.460710247887E+06 0.15085E+07 -0.45693E+05 2218 0.234E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 864.64390 new 942.91266
0.890E+03
DAV: 38 -0.280165470790E+08 -0.27556E+08 -0.27758E+08 1906 0.215E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 942.91266 new 871.37751
0.169E+03
DAV: 39 -0.984558457865E+06 0.27032E+08 -0.20655E+05 1842 0.228E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 871.37751 new 878.64800
0.111E+03
DAV: 40 -0.992478172134E+06 -0.79197E+04 -0.18730E+05 1802 0.219E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 878.64800 new 797.28237
0.964E+02
DAV: 41 -0.248382809602E+09 -0.24739E+09 -0.13020E+08 2404 0.341E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 797.28237 new 789.20173
0.423E+03
DAV: 42 -0.728233178760E+06 0.24765E+09 -0.29513E+05 1586 0.211E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 789.20173 new 745.90771
0.944E+02
DAV: 43 -0.318490826128E+09 -0.31776E+09 -0.31752E+09 1554 0.420E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 745.90771 new 689.36306
0.102E+03
DAV: 44 -0.620874726335E+09 -0.30238E+09 -0.29505E+05 1588 0.369E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 689.36306 new 697.42148
0.910E+02
DAV: 45 -0.401030843026E+09 0.21984E+09 -0.26992E+05 1604 0.384E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 697.42148 new 722.51587
0.937E+02
DAV: 46 -0.672806976318E+08 0.33375E+09 -0.66397E+08 1746 0.400E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 722.51587 new 688.25098
0.107E+03
DAV: 47 -0.135458783888E+10 -0.12873E+10 -0.28907E+05 1724 0.373E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 688.25098 new 690.68229
0.946E+02
DAV: 48 -0.184753186056E+07 0.13527E+10 -0.26985E+05 1610 0.382E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 690.68229 new 726.93805
0.945E+02
DAV: 49 -0.240207189522E+09 -0.23836E+09 -0.37633E+08 1804 0.392E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 726.93805 new 713.72563
0.117E+03
DAV: 50 -0.669725113010E+09 -0.42952E+09 -0.26464E+05 1572 0.383E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 713.72563 new 684.62630
0.968E+02
DAV: 51 -0.754909501861E+09 -0.85184E+08 -0.29875E+08 1740 0.409E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 684.62630 new 734.54522
0.103E+03
DAV: 52 -0.305431545208E+07 0.75186E+09 -0.29321E+05 1714 0.447E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 734.54522 new 722.63679
0.925E+02
DAV: 53 -0.241922030207E+09 -0.23887E+09 -0.95095E+07 1916 0.439E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 722.63679 new 741.00304
0.105E+03
DAV: 54 -0.715885570597E+09 -0.47396E+09 -0.28607E+05 1780 0.510E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 741.00304 new 721.18011
0.929E+02
DAV: 55 -0.576938765128E+09 0.13895E+09 -0.13241E+09 1700 0.473E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 721.18011 new 704.54104
0.112E+03
DAV: 56 -0.854620412828E+09 -0.27768E+09 -0.34892E+05 1748 0.475E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 704.54104 new 735.90271
0.827E+02
DAV: 57 -0.879775415864E+09 -0.25155E+08 -0.19711E+09 1844 0.571E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 735.90271 new 720.88837
0.985E+02
DAV: 58 -0.586689737004E+08 0.82111E+09 -0.38771E+05 1794 0.573E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 720.88837 new 740.29407
0.820E+02
DAV: 59 -0.985281993359E+09 -0.92661E+09 -0.37738E+05 1804 0.696E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 740.29407 new 710.29721
0.728E+02
DAV: 60 -0.206812074276E+10 -0.10828E+10 -0.24793E+09 1852 0.672E+03
-----------------------------------------------------------------------------
| |
| 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 electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
BRMIX: very serious problems
the old and the new charge density differ
old charge density: 710.29721 new 744.60703
1 F= -.20681207E+10 E0= -.20681207E+10 d E =0.312376E+00