Using device 3 (rank 3, local rank 3, local size 4) : Tesla V100-SXM2-16GB
Using device 0 (rank 0, local rank 0, local size 4) : Tesla V100-SXM2-16GB
Using device 2 (rank 2, local rank 2, local size 4) : Tesla V100-PCIE-16GB
Using device 1 (rank 1, local rank 1, local size 4) : Tesla V100-PCIE-16GB
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 B H C
POSCAR found : 5 types and 135 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 160 x 56 x 56...
creating 32 CUFFT plans with grid size 160 x 56 x 56...
creating 32 CUFFT plans with grid size 160 x 56 x 56...
creating 32 CUFFT plans with grid size 160 x 56 x 56...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.644175313342E+04 0.64418E+04 -0.24453E+05 3448 0.110E+03
DAV: 2 0.120809691448E+04 -0.52337E+04 -0.50368E+04 4328 0.299E+02
DAV: 3 0.221491226476E+03 -0.98661E+03 -0.93002E+03 3752 0.137E+02
DAV: 4 0.146094620446E+03 -0.75397E+02 -0.70649E+02 4728 0.327E+01
DAV: 5 0.142908402044E+03 -0.31862E+01 -0.30647E+01 4488 0.609E+00 0.399E+03
DAV: 6 0.961923077115E+02 -0.46716E+02 -0.24305E+03 4944 0.765E+01 0.121E+03
DAV: 7 -0.320299131460E+04 -0.32992E+04 -0.35162E+04 5384 0.177E+02 0.181E+03
DAV: 8 -0.824391350686E+03 0.23786E+04 -0.37467E+04 5624 0.181E+02 0.533E+02
DAV: 9 -0.167117100747E+04 -0.84678E+03 -0.56103E+04 5616 0.232E+02 0.834E+02
DAV: 10 -0.298875592399E+03 0.13723E+04 -0.10108E+04 4248 0.142E+02 0.581E+02
DAV: 11 0.818564616376E+02 0.38073E+03 -0.30075E+03 4376 0.671E+01 0.463E+02
DAV: 12 0.394645998710E+02 -0.42392E+02 -0.14003E+03 4432 0.363E+01 0.481E+02
DAV: 13 0.244997714282E+02 -0.14965E+02 -0.17992E+02 4424 0.108E+01 0.434E+02
DAV: 14 0.317215155670E+02 0.72217E+01 -0.29413E+02 4456 0.233E+01 0.495E+02
DAV: 15 0.488069994462E+01 -0.26841E+02 -0.25242E+02 4432 0.197E+01 0.390E+02
DAV: 16 -0.841045262470E+02 -0.88985E+02 -0.66427E+02 4384 0.322E+01 0.353E+02
DAV: 17 -0.805295423332E+01 0.76052E+02 -0.54630E+02 4680 0.269E+01 0.390E+02
DAV: 18 0.286824302719E+02 0.36735E+02 -0.41912E+02 4384 0.291E+01 0.450E+02
DAV: 19 0.203280718782E+02 -0.83544E+01 -0.11898E+02 4144 0.125E+01 0.434E+02
DAV: 20 -0.175679603210E+02 -0.37896E+02 -0.35591E+02 3232 0.513E+01 0.483E+02
DAV: 21 -0.128106264114E+03 -0.11054E+03 -0.72949E+01 4160 0.127E+01 0.568E+02
DAV: 22 -0.146701143178E+03 -0.18595E+02 -0.78254E+00 3680 0.413E+00 0.592E+02
DAV: 23 -0.128575704130E+03 0.18125E+02 -0.25869E+00 4048 0.202E+00 0.590E+02
DAV: 24 -0.137413213859E+03 -0.88375E+01 -0.82128E-01 3816 0.931E-01 0.588E+02
DAV: 25 -0.127495084818E+03 0.99181E+01 -0.83871E+00 4152 0.237E+00 0.589E+02
DAV: 26 -0.134831074908E+03 -0.73360E+01 -0.10264E+01 3752 0.271E+00 0.588E+02
DAV: 27 -0.169367308456E+03 -0.34536E+02 -0.40038E+01 3952 0.472E+00 0.561E+02
DAV: 28 -0.299441291935E+03 -0.13007E+03 -0.16967E+02 4032 0.117E+01 0.644E+02
DAV: 29 -0.289494434121E+03 0.99469E+01 -0.55356E+00 3616 0.355E+00 0.650E+02
DAV: 30 -0.317697519655E+03 -0.28203E+02 -0.59878E+01 4152 0.109E+01 0.708E+02
DAV: 31 -0.363704149849E+03 -0.46007E+02 -0.21038E+01 3784 0.685E+00 0.742E+02
DAV: 32 -0.332451134383E+03 0.31253E+02 -0.20773E+01 3696 0.636E+00 0.702E+02
DAV: 33 -0.361693251259E+03 -0.29242E+02 -0.21958E+01 3672 0.904E+00 0.662E+02
DAV: 34 -0.693593572549E+03 -0.33190E+03 -0.72407E+01 4024 0.150E+01 0.727E+02
DAV: 35 -0.127598283972E+04 -0.58239E+03 -0.24645E+03 4232 0.149E+01 0.927E+02
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-1.054557935728850E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-1.054557935728850E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-1.054557935728850E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-1.054557935728850E-005
DAV: 36 -0.764446518729E+08 -0.76443E+08 -0.18284E+08 6008 0.269E+05BRMIX: very serious problems
the old and the new charge density differ
old charge density: 648.00005 new 643.07646
0.407E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-2.832543527359352E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-2.706834334598300E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-2.780047032509870E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-2.240177978394232E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-2.832543527359352E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-2.706834334598300E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-2.780047032509870E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-2.240177978394232E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-2.832543527359352E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-2.706834334598300E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-2.780047032509870E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-2.240177978394232E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-2.832543527359352E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-2.706834334598300E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-2.780047032509870E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-2.240177978394232E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-1.440681877923808E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-1.440681877923808E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-1.440681877923808E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-1.440681877923808E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-3.551758704778060E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
-2.572509279630993E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-3.551758704778060E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
-2.572509279630993E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-3.551758704778060E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
-2.572509279630993E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-3.551758704778060E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
-2.572509279630993E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-4.721228799890533E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-4.721228799890533E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-4.721228799890533E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-4.721228799890533E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-2.606319834130599E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-2.606319834130599E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-2.606319834130599E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-2.606319834130599E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
-5.614783665438244E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-5.041565933239657E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
-5.614783665438244E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-5.041565933239657E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
-5.614783665438244E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-5.041565933239657E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
-5.614783665438244E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-5.041565933239657E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-2.600605070849219E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-2.600605070849219E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-2.600605070849219E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-2.600605070849219E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-1.662328362229180E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-1.662328362229180E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-1.662328362229180E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-1.662328362229180E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-1.463740898184966E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-5.203583877665967E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-1.463740898184966E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-5.203583877665967E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-1.463740898184966E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-5.203583877665967E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-1.463740898184966E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-5.203583877665967E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-4.281497226460787E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-4.281497226460787E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-4.281497226460787E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-4.281497226460787E-005
DAV: 37 -0.543657111796E+05 0.76390E+08 -0.10378E+05 4944 0.494E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 643.07646 new 680.51270
0.998E+02
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-3.700768334979000E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-3.700768334979000E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-3.700768334979000E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-3.700768334979000E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-1.101141455430137E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-1.101141455430137E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-1.101141455430137E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-1.101141455430137E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-1.872239610735335E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-1.872239610735335E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-1.872239610735335E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-1.872239610735335E-005
DAV: 38 -0.274792722857E+05 0.26886E+05 -0.25509E+04 4288 0.232E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 680.51270 new 676.78407
0.120E+03
DAV: 39 -0.143215975032E+07 -0.14047E+07 -0.51826E+05 3936 0.320E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 676.78407 new 649.56899
0.112E+03
DAV: 40 -0.101138598367E+07 0.42077E+06 -0.12421E+06 3536 0.345E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 649.56899 new 628.79956
0.113E+03
DAV: 41 -0.264277888908E+06 0.74711E+06 -0.17077E+05 3328 0.377E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 628.79956 new 563.12875
0.103E+03
DAV: 42 -0.194583600425E+08 -0.19194E+08 -0.10014E+06 3200 0.703E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 563.12875 new 484.56854
0.108E+03
DAV: 43 -0.127961757132E+09 -0.10850E+09 -0.91949E+06 3384 0.928E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 484.56854 new 466.95293
0.135E+03
DAV: 44 -0.126304640478E+09 0.16571E+07 -0.91530E+06 3288 0.161E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 466.95293 new 450.94107
0.163E+03
DAV: 45 -0.264941864138E+08 0.99810E+08 -0.48504E+07 3384 0.135E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 450.94107 new 458.71708
0.167E+03
DAV: 46 -0.734671543503E+08 -0.46973E+08 -0.32497E+07 3512 0.137E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 458.71708 new 424.62155
0.180E+03
DAV: 47 -0.871608125148E+08 -0.13694E+08 -0.19461E+07 3624 0.138E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 424.62155 new 442.77314
0.203E+03
DAV: 48 -0.516023182870E+08 0.35558E+08 -0.13083E+05 3704 0.137E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 442.77314 new 419.78177
0.209E+03
DAV: 49 -0.797235000770E+08 -0.28121E+08 -0.72564E+04 3624 0.137E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 419.78177 new 383.25869
0.217E+03
DAV: 50 -0.151091250006E+09 -0.71368E+08 -0.10951E+07 3912 0.125E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 383.25869 new 414.67826
0.223E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
1.088648921394188E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
1.088648921394188E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
1.088648921394188E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
1.088648921394188E-004
DAV: 51 -0.834498325559E+06 0.15026E+09 -0.90950E+05 3448 0.592E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 414.67826 new 526.53122
0.158E+03
DAV: 52 -0.147962955709E+08 -0.13962E+08 -0.52806E+04 3288 0.929E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 526.53122 new 446.40013
0.168E+03
DAV: 53 -0.139979702584E+08 0.79833E+06 -0.55498E+06 3792 0.927E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 446.40013 new 448.89076
0.182E+03
DAV: 54 -0.325547110775E+08 -0.18557E+08 -0.71719E+04 3232 0.113E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 448.89076 new 440.01880
0.186E+03
DAV: 55 -0.184104175671E+08 0.14144E+08 -0.86567E+06 3248 0.118E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 440.01880 new 409.56265
0.191E+03
DAV: 56 -0.856825670833E+08 -0.67272E+08 -0.81295E+06 3352 0.114E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 409.56265 new 404.90694
0.200E+03
DAV: 57 -0.397227378486E+08 0.45960E+08 -0.66061E+04 3344 0.117E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 404.90694 new 420.95843
0.202E+03
DAV: 58 -0.120657143623E+08 0.27657E+08 -0.18381E+07 3400 0.118E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 420.95843 new 461.34395
0.203E+03
DAV: 59 -0.328002915075E+08 -0.20735E+08 -0.65597E+04 3288 0.115E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 461.34395 new 436.38987
0.209E+03
DAV: 60 -0.141649312624E+08 0.18635E+08 -0.88854E+06 3288 0.118E+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. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| 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 FEXCP: supplied Exchange-correletion table |
| is too small, maximal index : 5587 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/172.16.0.39-32000-task89064"
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
*****************************