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
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 0.217801889996E+04 0.21780E+04 -0.40188E+04 1424 0.927E+02
DAV: 2 0.123016765775E+04 -0.94785E+03 -0.90094E+03 2064 0.221E+02
DAV: 3 0.954917402763E+03 -0.27525E+03 -0.26603E+03 2728 0.101E+02
DAV: 4 0.926396312206E+03 -0.28521E+02 -0.27653E+02 2048 0.375E+01
DAV: 5 0.924669881111E+03 -0.17264E+01 -0.16836E+01 2328 0.989E+00 0.198E+03
DAV: 6 0.104321600212E+04 0.11855E+03 -0.13891E+03 2512 0.100E+02 0.262E+02
DAV: 7 0.101194705981E+04 -0.31269E+02 -0.16166E+03 2424 0.865E+01 0.386E+02
DAV: 8 0.110264979012E+04 0.90703E+02 -0.85756E+02 2160 0.690E+01 0.217E+02
DAV: 9 0.109694935199E+04 -0.57004E+01 -0.18156E+02 2024 0.295E+01 0.152E+02
DAV: 10 0.109903189100E+04 0.20825E+01 -0.40927E+01 2056 0.137E+01 0.170E+02
DAV: 11 0.109302110188E+04 -0.60108E+01 -0.20027E+02 2104 0.212E+01 0.155E+02
DAV: 12 0.108945323286E+04 -0.35679E+01 -0.36703E+01 1808 0.106E+01 0.235E+02
DAV: 13 0.108602265461E+04 -0.34306E+01 -0.59638E+01 2016 0.154E+01 0.195E+02
DAV: 14 0.109062445731E+04 0.46018E+01 -0.10742E+02 1832 0.154E+01 0.194E+02
DAV: 15 0.110978237915E+04 0.19158E+02 -0.77040E+01 1720 0.163E+01 0.142E+02
DAV: 16 0.111428380559E+04 0.45014E+01 -0.62191E+01 1800 0.138E+01 0.131E+02
DAV: 17 0.111890097584E+04 0.46172E+01 -0.61987E+00 1912 0.511E+00 0.129E+02
DAV: 18 0.111879665716E+04 -0.10432E+00 -0.46209E-01 2000 0.163E+00 0.119E+02
DAV: 19 0.111882963278E+04 0.32976E-01 -0.58590E-02 2184 0.472E-01 0.117E+02
DAV: 20 0.111875796757E+04 -0.71665E-01 -0.14644E-02 1832 0.196E-01 0.117E+02
DAV: 21 0.111827229657E+04 -0.48567E+00 -0.46443E-01 1728 0.733E-01 0.117E+02
DAV: 22 0.111769443381E+04 -0.57786E+00 -0.21324E+00 1792 0.138E+00 0.119E+02
DAV: 23 0.111873431720E+04 0.10399E+01 -0.58033E+00 1640 0.231E+00 0.121E+02
DAV: 24 0.113022476690E+04 0.11490E+02 -0.90674E+01 1600 0.136E+01 0.128E+02
DAV: 25 0.113329279570E+04 0.30680E+01 -0.59173E+00 1936 0.423E+00 0.127E+02
DAV: 26 0.113327188443E+04 -0.20911E-01 -0.25311E-01 2096 0.109E+00 0.123E+02
DAV: 27 0.113075542869E+04 -0.25165E+01 -0.14909E+00 1648 0.133E+00 0.118E+02
DAV: 28 0.113063179867E+04 -0.12363E+00 -0.51328E-02 1888 0.501E-01 0.119E+02
DAV: 29 0.113731607989E+04 0.66843E+01 -0.32268E+00 1560 0.335E+00 0.116E+02
DAV: 30 0.114572632490E+04 0.84102E+01 -0.36644E+01 1648 0.705E+00 0.101E+02
DAV: 31 0.114395420559E+04 -0.17721E+01 -0.18304E+00 1848 0.305E+00 0.847E+01
DAV: 32 0.114085795469E+04 -0.30963E+01 -0.29717E+00 1872 0.238E+00 0.828E+01
DAV: 33 0.113729620234E+04 -0.35618E+01 -0.91692E+00 1672 0.260E+00 0.795E+01
DAV: 34 0.112846019499E+04 -0.88360E+01 -0.14753E+01 1576 0.478E+00 0.801E+01
DAV: 35 0.112899671445E+04 0.53652E+00 -0.45012E+00 1584 0.336E+00 0.767E+01
DAV: 36 0.112641472602E+04 -0.25820E+01 -0.48549E+00 1656 0.354E+00 0.759E+01
DAV: 37 0.113331446586E+04 0.68997E+01 -0.28161E+01 1520 0.794E+00 0.713E+01
DAV: 38 0.113595661030E+04 0.26421E+01 -0.27242E+00 1880 0.285E+00 0.671E+01
DAV: 39 0.113661927228E+04 0.66266E+00 -0.89172E-01 1800 0.136E+00 0.670E+01
DAV: 40 0.113601426354E+04 -0.60501E+00 -0.14145E-01 1576 0.650E-01 0.672E+01
DAV: 41 0.113660020855E+04 0.58595E+00 -0.38799E-01 1536 0.837E-01 0.676E+01
DAV: 42 0.113643803439E+04 -0.16217E+00 -0.14639E-01 1584 0.436E-01 0.677E+01
DAV: 43 0.113758647967E+04 0.11484E+01 -0.40080E-01 1616 0.830E-01 0.678E+01
DAV: 44 0.113769717417E+04 0.11069E+00 -0.65775E-02 1784 0.329E-01 0.683E+01
DAV: 45 0.114076161218E+04 0.30644E+01 -0.40042E+00 1544 0.208E+00 0.708E+01
DAV: 46 0.114117341652E+04 0.41180E+00 -0.10244E-01 1768 0.627E-01 0.714E+01
DAV: 47 0.114144444767E+04 0.27103E+00 -0.34635E+00 1472 0.871E+00 0.722E+01
DAV: 48 0.114069071968E+04 -0.75373E+00 -0.45695E-01 1464 0.145E+00 0.715E+01
DAV: 49 0.114105580433E+04 0.36508E+00 -0.53708E-02 2000 0.467E-01 0.711E+01
DAV: 50 0.114137526241E+04 0.31946E+00 -0.29493E+00 1472 0.822E+00 0.712E+01
DAV: 51 0.115053852217E+04 0.91633E+01 -0.14617E+01 1472 0.756E+00 0.856E+01
DAV: 52 0.116820511208E+04 0.17667E+02 -0.10493E+01 1496 0.197E+01 0.964E+01
DAV: 53 0.115256201811E+04 -0.15643E+02 -0.18141E+00 1440 0.289E+00 0.990E+01
DAV: 54 0.115359665227E+04 0.10346E+01 -0.36059E-01 1824 0.123E+00 0.101E+02
DAV: 55 -0.131827359599E+04 -0.24719E+04 -0.21301E+04 2144 0.400E+01 0.763E+03
DAV: 56 -0.403605049873E+03 0.91467E+03 -0.29615E+03 1680 0.104E+02 0.547E+03
DAV: 57 0.117471035238E+04 0.15783E+04 -0.61521E+03 1944 0.533E+01 0.959E+01
DAV: 58 0.114983280499E+04 -0.24878E+02 -0.12403E+02 1760 0.206E+01 0.976E+01
DAV: 59 0.114995475047E+04 0.12195E+00 -0.23636E+01 1792 0.977E+00 0.903E+01
DAV: 60 -0.159224816432E+06 -0.16037E+06 -0.15420E+06 2136 0.449E+03 0.128E+04
DAV: 61 0.126383380784E+04 0.16049E+06 -0.46659E+03 1920 0.528E+01 0.203E+02
DAV: 62 -0.872915266232E+02 -0.13511E+04 -0.10648E+04 2160 0.187E+02 0.467E+02
DAV: 63 -0.805370491436E+06 -0.80528E+06 -0.42736E+06 2480 0.149E+03 0.129E+04
DAV: 64 0.126110086726E+04 0.80663E+06 -0.98323E+03 2096 0.158E+02 0.221E+02
DAV: 65 -0.200621777659E+08 -0.20063E+08 -0.16872E+08 2472 0.823E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 135.99999 new 136.02036
0.117E+04
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-4.758811291005804E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-4.392529519578743E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-4.399143844234028E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-4.722106602738672E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-4.626283816250113E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-4.758811291005804E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-4.392529519578743E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-4.399143844234028E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-4.722106602738672E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-4.626283816250113E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-4.758811291005804E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-4.392529519578743E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-4.399143844234028E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-4.722106602738672E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-4.626283816250113E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-4.758811291005804E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-4.392529519578743E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-4.399143844234028E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-4.722106602738672E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-4.626283816250113E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-4.941205175873207E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-4.949840361222600E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-4.679352733969109E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
-4.656347837795901E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
-3.763045654104587E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-5.400739977126188E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-4.941205175873207E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-4.949840361222600E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-4.679352733969109E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
-4.656347837795901E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
-3.763045654104587E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-5.400739977126188E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-4.941205175873207E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-4.949840361222600E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-4.679352733969109E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
-4.656347837795901E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
-3.763045654104587E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-5.400739977126188E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-4.941205175873207E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-4.949840361222600E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-4.679352733969109E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
-4.656347837795901E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
-3.763045654104587E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-5.400739977126188E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
-4.883125605969616E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
-4.853245793855711E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
-4.580770758106765E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
-4.610405330993555E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 38
-3.644693676817004E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
-4.883125605969616E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
-4.853245793855711E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
-4.580770758106765E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
-4.610405330993555E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 38
-3.644693676817004E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
-4.883125605969616E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
-4.853245793855711E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
-4.580770758106765E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
-4.610405330993555E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 38
-3.644693676817004E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
-4.883125605969616E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
-4.853245793855711E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
-4.580770758106765E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
-4.610405330993555E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 38
-3.644693676817004E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-3.174551520545833E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-3.174551520545833E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-3.174551520545833E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-3.174551520545833E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-2.725806659393348E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-2.629058999846866E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-3.243578294862521E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-2.725806659393348E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-2.629058999846866E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-3.243578294862521E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-2.725806659393348E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-2.629058999846866E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-3.243578294862521E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-2.725806659393348E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-2.629058999846866E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-3.243578294862521E-005
-----------------------------------------------------------------------------
| |
| 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 = 16 2 16 |
| |
| ----> 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-task12662"
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
*****************************