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
Using device 3 (rank 3, local rank 3, 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
using from now: INCAR
*******************************************************************************
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.
*******************************************************************************
vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
POSCAR found : 2 types and 109 ions
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 112 x 36 x 36...
creating 32 CUFFT plans with grid size 112 x 36 x 36...
creating 32 CUFFT plans with grid size 112 x 36 x 36...
creating 32 CUFFT plans with grid size 112 x 36 x 36...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.133256607794E+05 0.13326E+05 -0.70539E+05 9752 0.100E+03
DAV: 2 -0.422020305208E+03 -0.13748E+05 -0.13252E+05 7888 0.410E+02
DAV: 3 -0.110534240481E+04 -0.68332E+03 -0.65297E+03 10112 0.787E+01
DAV: 4 -0.113354349803E+04 -0.28201E+02 -0.27147E+02 9176 0.120E+01
DAV: 5 -0.113505900238E+04 -0.15155E+01 -0.14861E+01 9984 0.210E+00 0.362E+02
DAV: 6 -0.159607368686E+04 -0.46101E+03 -0.17006E+03 10864 0.590E+01 0.166E+02
DAV: 7 -0.102171355129E+05 -0.86211E+04 -0.10493E+05 9976 0.190E+02 0.584E+02
DAV: 8 -0.478370571736E+04 0.54334E+04 -0.13801E+04 10248 0.109E+02 0.343E+02
DAV: 9 -0.467548477601E+04 0.10822E+03 -0.16937E+04 10288 0.814E+01 0.352E+02
DAV: 10 -0.153843524640E+04 0.31370E+04 -0.12120E+04 10068 0.520E+01 0.201E+02
DAV: 11 -0.113697264920E+04 0.40146E+03 -0.38610E+03 9664 0.424E+01 0.155E+02
DAV: 12 -0.107529583883E+04 0.61677E+02 -0.15352E+03 9952 0.324E+01 0.121E+02
DAV: 13 -0.107886409364E+04 -0.35683E+01 -0.26017E+02 9920 0.185E+01 0.102E+02
DAV: 14 -0.107064249835E+04 0.82216E+01 -0.37251E+01 9360 0.449E+00 0.102E+02
DAV: 15 -0.107611425155E+04 -0.54718E+01 -0.55182E+00 9968 0.258E+00 0.104E+02
DAV: 16 -0.107625397188E+04 -0.13972E+00 -0.71975E-01 9592 0.100E+00 0.103E+02
DAV: 17 -0.107812100144E+04 -0.18670E+01 -0.78607E-01 9312 0.112E+00 0.105E+02
DAV: 18 -0.108599509671E+04 -0.78741E+01 -0.49385E+00 9464 0.302E+00 0.114E+02
DAV: 19 -0.105957742941E+04 0.26418E+02 -0.15564E+01 9256 0.482E+00 0.936E+01
DAV: 20 -0.105262414568E+04 0.69533E+01 -0.31956E+00 9904 0.228E+00 0.886E+01
DAV: 21 -0.107381250155E+04 -0.21188E+02 -0.22250E+01 9376 0.712E+00 0.997E+01
DAV: 22 -0.106078073612E+04 0.13032E+02 -0.94105E+00 9512 0.364E+00 0.950E+01
DAV: 23 -0.103033089112E+04 0.30450E+02 -0.11548E+02 9672 0.116E+01 0.370E+01
DAV: 24 -0.103062112974E+04 -0.29024E+00 -0.12959E+01 9488 0.250E+00 0.327E+01
DAV: 25 -0.102811014434E+04 0.25110E+01 -0.50610E+00 9848 0.287E+00 0.298E+01
DAV: 26 -0.102628812045E+04 0.18220E+01 -0.30688E+00 9336 0.241E+00 0.398E+01
DAV: 27 -0.102543361788E+04 0.85450E+00 -0.46756E+00 9144 0.284E+00 0.403E+01
DAV: 28 -0.102539424805E+04 0.39370E-01 -0.49712E+00 9104 0.289E+00 0.284E+01
DAV: 29 -0.102650799606E+04 -0.11137E+01 -0.60311E+00 9424 0.363E+00 0.257E+01
DAV: 30 -0.102508904025E+04 0.14190E+01 -0.12993E+00 9232 0.153E+00 0.263E+01
DAV: 31 -0.102384236810E+04 0.12467E+01 -0.88312E-01 9544 0.146E+00 0.272E+01
DAV: 32 -0.102366008302E+04 0.18229E+00 -0.63403E-01 9176 0.120E+00 0.251E+01
DAV: 33 -0.102309890032E+04 0.56118E+00 -0.34431E-01 9496 0.103E+00 0.230E+01
DAV: 34 -0.102249330206E+04 0.60560E+00 -0.30041E-01 9768 0.769E-01 0.215E+01
DAV: 35 -0.102249002552E+04 0.32765E-02 -0.25863E-02 8688 0.197E-01 0.219E+01
DAV: 36 -0.102255777522E+04 -0.67750E-01 -0.42193E-02 9416 0.318E-01 0.232E+01
DAV: 37 -0.102246090603E+04 0.96869E-01 -0.38042E-02 9344 0.297E-01 0.220E+01
DAV: 38 -0.102227275445E+04 0.18815E+00 -0.14844E-01 9128 0.610E-01 0.183E+01
DAV: 39 -0.102205979041E+04 0.21296E+00 -0.11412E-01 9592 0.468E-01 0.149E+01
DAV: 40 -0.102199047254E+04 0.69318E-01 -0.39693E-02 9584 0.319E-01 0.131E+01
DAV: 41 -0.102191230375E+04 0.78169E-01 -0.27766E-02 9544 0.213E-01 0.118E+01
DAV: 42 -0.102182201830E+04 0.90285E-01 -0.39935E-02 9528 0.177E-01 0.108E+01
DAV: 43 -0.102182056131E+04 0.14570E-02 -0.77859E-03 9360 0.116E-01 0.105E+01
DAV: 44 -0.102171882153E+04 0.10174E+00 -0.53975E-02 9272 0.266E-01 0.799E+00
DAV: 45 -0.102169147478E+04 0.27347E-01 -0.25692E-02 9640 0.248E-01 0.655E+00
DAV: 46 -0.102164559342E+04 0.45881E-01 -0.40803E-02 9448 0.289E-01 0.466E+00
DAV: 47 -0.102161733516E+04 0.28258E-01 -0.28896E-02 9648 0.233E-01 0.351E+00
DAV: 48 -0.102159878026E+04 0.18555E-01 -0.22841E-02 9472 0.211E-01 0.232E+00
DAV: 49 -0.102158133512E+04 0.17445E-01 -0.20835E-02 9512 0.186E-01 0.129E+00
DAV: 50 -0.102157476189E+04 0.65732E-02 -0.18029E-02 9520 0.177E-01 0.947E-01
DAV: 51 -0.102157802600E+04 -0.32641E-02 -0.25163E-02 9504 0.212E-01 0.100E+00
DAV: 52 -0.102157590603E+04 0.21200E-02 -0.52027E-03 8832 0.104E-01 0.697E-01
DAV: 53 -0.102157385274E+04 0.20533E-02 -0.32667E-03 9432 0.833E-02 0.384E-01
DAV: 54 -0.102157364566E+04 0.20707E-03 -0.19801E-03 9296 0.526E-02 0.407E-01
DAV: 55 -0.102157351824E+04 0.12742E-03 -0.54903E-04 9144 0.347E-02 0.420E-01
DAV: 56 -0.102157331668E+04 0.20156E-03 -0.45158E-04 9336 0.358E-02 0.409E-01
DAV: 57 -0.102157298751E+04 0.32916E-03 -0.83643E-04 8952 0.392E-02 0.151E-01
DAV: 58 -0.102157300947E+04 -0.21961E-04 -0.26810E-04 8888 0.237E-02 0.126E-01
DAV: 59 -0.102157301666E+04 -0.71834E-05 -0.42572E-05 6880 0.105E-02
1 F= -.10215730E+04 E0= -.10215692E+04 d E =-.115633E-01