Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB
Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on 1 cores, 3 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 H N O
POSCAR found : 4 types and 650 ions
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!
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 98 x 98 x 98...
creating 32 CUFFT plans with grid size 98 x 98 x 98...
creating 32 CUFFT plans with grid size 98 x 98 x 98...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.110930509563E+05 0.11093E+05 -0.84469E+05 21762 0.108E+03
DAV: 2 -0.346427990544E+04 -0.14557E+05 -0.14026E+05 27522 0.286E+02
DAV: 3 -0.488538631499E+04 -0.14211E+04 -0.14059E+04 25425 0.934E+01
DAV: 4 -0.492454788508E+04 -0.39162E+02 -0.39000E+02 27405 0.168E+01
DAV: 5 -0.492581418567E+04 -0.12663E+01 -0.12647E+01 27783 0.277E+00 0.109E+02
DAV: 6 -0.462900770729E+04 0.29681E+03 -0.53207E+02 24417 0.190E+01 0.598E+01
DAV: 7 -0.456691115273E+04 0.62097E+02 -0.17176E+02 26028 0.119E+01 0.275E+01
DAV: 8 -0.456114102840E+04 0.57701E+01 -0.32487E+01 25605 0.495E+00 0.103E+01
DAV: 9 -0.456086527540E+04 0.27575E+00 -0.46678E+00 25371 0.246E+00 0.335E+00
DAV: 10 -0.456084304923E+04 0.22226E-01 -0.11203E+00 24894 0.118E+00 0.118E+00
DAV: 11 -0.456085810146E+04 -0.15052E-01 -0.24115E-01 24255 0.497E-01 0.639E-01
DAV: 12 -0.456085617272E+04 0.19287E-02 -0.37188E-02 24795 0.246E-01 0.302E-01
DAV: 13 -0.456085137072E+04 0.48020E-02 -0.13533E-02 25200 0.178E-01 0.158E-01
DAV: 14 -0.456085178235E+04 -0.41163E-03 -0.87575E-03 26181 0.122E-01 0.878E-02
DAV: 15 -0.456085413380E+04 -0.23515E-02 -0.23323E-03 25758 0.575E-02 0.634E-02
DAV: 16 -0.456085528342E+04 -0.11496E-02 -0.31093E-04 25524 0.214E-02 0.354E-02
DAV: 17 -0.456085662691E+04 -0.13435E-02 -0.30476E-04 24732 0.220E-02 0.173E-02
DAV: 18 -0.456085680285E+04 -0.17595E-03 -0.11956E-04 25110 0.113E-02 0.129E-02
DAV: 19 -0.456085691845E+04 -0.11559E-03 -0.14185E-05 17559 0.569E-03 0.611E-03
DAV: 20 -0.456085697983E+04 -0.61384E-04 -0.17944E-05 19134 0.538E-03 0.373E-03
DAV: 21 -0.456085698736E+04 -0.75348E-05 -0.67904E-06 16794 0.311E-03
1 F= -.45608570E+04 E0= -.45608570E+04 d E =0.000000E+00
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| Linear response in principle supports LREAL = Auto (or |
| LREAL=.TRUE.). However, in some cases we have found that the |
| real-space projection is not sufficiently accurate. |
| I strongly recommend that you switch it off by setting |
| LREAL=.FALSE. |
| |
-----------------------------------------------------------------------------
Linear response reoptimize wavefunctions to high precision
DAV: 1 -0.456085699064E+04 -0.32710E-05 -0.28495E-06 29736 0.179E-03
DAV: 2 -0.456085699067E+04 -0.39319E-07 -0.39270E-07 21186 0.547E-04
DAV: 3 -0.456085699068E+04 -0.14843E-08 -0.14817E-08 15255 0.113E-04
Linear response G [H, r] |phi>, progress :
Direction: 1
N E dE d eps ncg rms
RMM: 1 -0.104249157532E+05 -0.10425E+05 -0.11391E+04 59726 0.101E+02
RMM: 2 -0.756794469142E+04 0.28570E+04 -0.14035E+03 36590 0.304E+01
RMM: 3 -0.758645226832E+04 -0.18508E+02 -0.55520E+01 38240 0.537E+00
RMM: 4 -0.758793060539E+04 -0.14783E+01 -0.26803E+00 39115 0.114E+00
RMM: 5 -0.758798271401E+04 -0.52109E-01 -0.34257E-01 40013 0.297E-01
RMM: 6 -0.758798678270E+04 -0.40687E-02 -0.10133E-01 45095 0.959E-02
RMM: 7 -0.758798659695E+04 0.18576E-03 -0.79670E-02 51297 0.554E-02
RMM: 8 -0.758798648399E+04 0.11296E-03 -0.73203E-02 53377 0.472E-02
RMM: 9 -0.758798603714E+04 0.44685E-03 -0.64742E-02 54021 0.461E-02
RMM: 10 -0.758798631960E+04 -0.28246E-03 -0.68073E-02 54487 0.459E-02
Linear response G [H, r] |phi>, progress :
Direction: 2
N E dE d eps ncg rms
RMM: 1 -0.110270482642E+05 -0.11027E+05 -0.14189E+04 61990 0.102E+02
RMM: 2 -0.757339149189E+04 0.34537E+04 -0.17035E+03 36954 0.334E+01
RMM: 3 -0.759755694401E+04 -0.24165E+02 -0.71541E+01 38095 0.608E+00
RMM: 4 -0.759955759390E+04 -0.20006E+01 -0.31198E+00 38795 0.126E+00
RMM: 5 -0.759962864777E+04 -0.71054E-01 -0.31567E-01 39259 0.321E-01
RMM: 6 -0.759963651737E+04 -0.78696E-02 -0.53510E-02 43339 0.966E-02
RMM: 7 -0.759963693310E+04 -0.41573E-03 -0.37941E-02 49650 0.511E-02
RMM: 8 -0.759963696955E+04 -0.36447E-04 -0.36289E-02 51996 0.419E-02
RMM: 9 -0.759963701032E+04 -0.40775E-04 -0.38104E-02 52622 0.406E-02
RMM: 10 -0.759963698700E+04 0.23320E-04 -0.37215E-02 53440 0.404E-02
Linear response G [H, r] |phi>, progress :
Direction: 3
N E dE d eps ncg rms
RMM: 1 -0.894650730095E+04 -0.89465E+04 -0.53627E+02 53933 0.101E+02
RMM: 2 -0.755677145200E+04 0.13897E+04 -0.11490E+03 36513 0.265E+01
RMM: 3 -0.757338810743E+04 -0.16617E+02 -0.39337E+01 38344 0.461E+00
RMM: 4 -0.757445252343E+04 -0.10644E+01 -0.22210E+00 39508 0.102E+00
RMM: 5 -0.757450579527E+04 -0.53272E-01 -0.21026E-01 40070 0.268E-01
RMM: 6 -0.757451098676E+04 -0.51915E-02 -0.36306E-02 44401 0.862E-02
RMM: 7 -0.757451148941E+04 -0.50265E-03 -0.24247E-02 49750 0.474E-02
RMM: 8 -0.757451167621E+04 -0.18681E-03 -0.22720E-02 51335 0.390E-02
RMM: 9 -0.757451169642E+04 -0.20211E-04 -0.24289E-02 51934 0.378E-02
RMM: 10 -0.757451168817E+04 0.82540E-05 -0.25511E-02 52118 0.375E-02
Linear response to external field (no local field effect), progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.635619710933E+02 -0.63562E+02 -0.34494E+02 41958 0.442E+00
RMM: 2 -0.683934458077E+02 -0.48315E+01 -0.18510E+00 35351 0.877E-01
RMM: 3 -0.684356968060E+02 -0.42251E-01 -0.81589E-02 37999 0.134E-01
RMM: 4 -0.684386669460E+02 -0.29701E-02 -0.43443E-03 38389 0.312E-02
RMM: 5 -0.684388274755E+02 -0.16053E-03 -0.42636E-04 38748 0.799E-03
RMM: 6 -0.684388447561E+02 -0.17281E-04 -0.58102E-05 38270 0.306E-03
RMM: 7 -0.684388467118E+02 -0.19557E-05 -0.36084E-05 39120 0.207E-03
change of polarisation eV/A/(eV/A) component 1 : 136.878 23.051 -56.213
dielectric tensor component 1 : 4.169 0.534 -1.302
Linear response to external field (no local field effect), progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.660476528933E+02 -0.66048E+02 -0.34412E+02 41710 0.475E+00
RMM: 2 -0.700444470385E+02 -0.39968E+01 -0.17929E+00 35782 0.872E-01
RMM: 3 -0.700800958936E+02 -0.35649E-01 -0.73024E-02 38059 0.133E-01
RMM: 4 -0.700824807826E+02 -0.23849E-02 -0.39324E-03 38462 0.314E-02
RMM: 5 -0.700826189141E+02 -0.13813E-03 -0.37463E-04 38706 0.819E-03
RMM: 6 -0.700826327106E+02 -0.13796E-04 -0.53781E-05 38501 0.314E-03
RMM: 7 -0.700826343406E+02 -0.16300E-05 -0.35206E-05 39597 0.210E-03
change of polarisation eV/A/(eV/A) component 2 : 23.051 140.165 -6.342
dielectric tensor component 2 : 0.534 4.245 -0.147
Linear response to external field (no local field effect), progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.434212756241E+02 -0.43421E+02 -0.19032E+02 41629 0.406E+00
RMM: 2 -0.468781137645E+02 -0.34568E+01 -0.14366E+00 35351 0.843E-01
RMM: 3 -0.469068859993E+02 -0.28772E-01 -0.50996E-02 38065 0.122E-01
RMM: 4 -0.469087219001E+02 -0.18359E-02 -0.28035E-03 38381 0.278E-02
RMM: 5 -0.469088199773E+02 -0.98077E-04 -0.25974E-04 38795 0.689E-03
RMM: 6 -0.469088296729E+02 -0.96957E-05 -0.42079E-05 38371 0.265E-03
change of polarisation eV/A/(eV/A) component 3 : -56.213 -6.342 93.818
dielectric tensor component 3 : -1.302 -0.147 3.172
Linear response to external field, progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.635619710933E+02 -0.63562E+02 -0.34494E+02 41958 0.442E+00
RMM: 2 -0.683934458077E+02 -0.48315E+01 -0.18510E+00 35351 0.877E-01 0.161E+01
RMM: 3 -0.451867320771E+02 0.23207E+02 -0.22981E+01 37820 0.286E+00 0.704E+00
RMM: 4 -0.343179270416E+02 0.10869E+02 -0.19786E+00 38232 0.101E+00 0.376E+00
RMM: 5 -0.186550606354E+02 0.15663E+02 -0.85134E-01 38250 0.532E-01 0.148E+00
RMM: 6 -0.106494225871E+02 0.80056E+01 -0.15914E-01 38579 0.243E-01 0.634E-01
RMM: 7 -0.798910321193E+01 0.26603E+01 -0.56051E-02 38498 0.113E-01 0.199E-01
RMM: 8 -0.713289417024E+01 0.85621E+00 -0.27181E-02 41606 0.568E-02 0.107E-01
RMM: 9 -0.690509887268E+01 0.22780E+00 -0.38774E-02 43069 0.384E-02 0.574E-02
RMM: 10 -0.695931098468E+01 -0.54212E-01 -0.42220E-02 45694 0.266E-02 0.309E-02
RMM: 11 -0.702243986601E+01 -0.63129E-01 -0.47106E-02 48057 0.214E-02 0.140E-02
RMM: 12 -0.705151448313E+01 -0.29075E-01 -0.62968E-02 52323 0.183E-02 0.676E-03
RMM: 13 -0.707233512478E+01 -0.20821E-01 -0.79106E-02 56554 0.171E-02 0.378E-03
RMM: 14 -0.707832269124E+01 -0.59876E-02 -0.78736E-02 58943 0.168E-02 0.190E-03
RMM: 15 -0.707713857674E+01 0.11841E-02 -0.12252E-01 59908 0.167E-02 0.102E-03
RMM: 16 -0.707313642994E+01 0.40021E-02 -0.12024E-01 60434 0.167E-02 0.575E-04
RMM: 17 -0.707517982788E+01 -0.20434E-02 -0.14879E-01 60613 0.167E-02 0.303E-04
RMM: 18 -0.707384260527E+01 0.13372E-02 -0.13740E-01 60880 0.167E-02 0.195E-04
RMM: 19 -0.707507450680E+01 -0.12319E-02 -0.14807E-01 61094 0.167E-02 0.134E-04
RMM: 20 -0.707686682245E+01 -0.17923E-02 -0.16755E-01 61395 0.167E-02 0.990E-05
RMM: 21 -0.707836603065E+01 -0.14992E-02 -0.17757E-01 61629 0.167E-02 0.854E-05
RMM: 22 -0.707851890907E+01 -0.15288E-03 -0.18150E-01 61896 0.167E-02 0.671E-05
RMM: 23 -0.707847329344E+01 0.45616E-04 -0.17891E-01 62120 0.167E-02 0.468E-05
RMM: 24 -0.707798333650E+01 0.48996E-03 -0.17748E-01 62330 0.167E-02 0.415E-05
RMM: 25 -0.707700026978E+01 0.98307E-03 -0.16952E-01 62484 0.167E-02 0.386E-05
RMM: 26 -0.707578677639E+01 0.12135E-02 -0.15856E-01 62634 0.167E-02 0.372E-05
RMM: 27 -0.707654628315E+01 -0.75951E-03 -0.16806E-01 62742 0.167E-02 0.407E-05
change of polarisation eV/A/(eV/A) component 1 : 113.101 26.894 -48.226
dielectric tensor component 1 : 3.619 0.623 -1.117
Linear response to external field, progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.660476528933E+02 -0.66048E+02 -0.34412E+02 41710 0.475E+00
RMM: 2 -0.700444470385E+02 -0.39968E+01 -0.17929E+00 35782 0.872E-01 0.207E+01
RMM: 3 -0.342528678286E+02 0.35792E+02 -0.46549E+01 37693 0.398E+00 0.955E+00
RMM: 4 -0.261381164798E+02 0.81148E+01 -0.47506E+00 37962 0.150E+00 0.438E+00
RMM: 5 -0.895235863587E+01 0.17186E+02 -0.17405E+00 38446 0.755E-01 0.175E+00
RMM: 6 -0.531744335271E+00 0.84206E+01 -0.42696E-01 38921 0.359E-01 0.964E-01
RMM: 7 0.260647954849E+01 0.31382E+01 -0.63012E-01 39625 0.213E-01 0.320E-01
RMM: 8 0.351990016042E+01 0.91342E+00 -0.71505E-01 42415 0.114E-01 0.198E-01
RMM: 9 0.331090069259E+01 -0.20900E+00 -0.99553E-01 44118 0.671E-02 0.114E-01
RMM: 10 0.284323808573E+01 -0.46766E+00 -0.12069E+00 45027 0.575E-02 0.447E-02
RMM: 11 0.276266865913E+01 -0.80569E-01 -0.11394E+00 49673 0.416E-02 0.262E-02
RMM: 12 0.265078196077E+01 -0.11189E+00 -0.10816E+00 51040 0.390E-02 0.105E-02
RMM: 13 0.262678225778E+01 -0.24000E-01 -0.99899E-01 56884 0.365E-02 0.619E-03
RMM: 14 0.262736840399E+01 0.58615E-03 -0.92138E-01 59801 0.359E-02 0.323E-03
RMM: 15 0.261704661722E+01 -0.10322E-01 -0.10113E+00 61938 0.358E-02 0.166E-03
RMM: 16 0.264041423731E+01 0.23368E-01 -0.81243E-01 62677 0.357E-02 0.104E-03
RMM: 17 0.265295874817E+01 0.12545E-01 -0.69526E-01 63170 0.357E-02 0.581E-04
RMM: 18 0.264837261794E+01 -0.45861E-02 -0.74618E-01 63104 0.357E-02 0.370E-04
RMM: 19 0.264629742197E+01 -0.20752E-02 -0.76753E-01 63340 0.357E-02 0.264E-04
RMM: 20 0.262428151695E+01 -0.22016E-01 -0.98463E-01 63313 0.357E-02 0.215E-04
RMM: 21 0.260086536898E+01 -0.23416E-01 -0.12127E+00 63515 0.357E-02 0.168E-04
RMM: 22 0.260147190964E+01 0.60654E-03 -0.12083E+00 63601 0.357E-02 0.147E-04
RMM: 23 0.262059275480E+01 0.19121E-01 -0.10152E+00 63752 0.357E-02 0.140E-04
RMM: 24 0.260862803728E+01 -0.11965E-01 -0.11366E+00 63840 0.357E-02 0.156E-04
RMM: 25 0.261339354927E+01 0.47655E-02 -0.11000E+00 63940 0.357E-02 0.200E-04
RMM: 26 0.260887624063E+01 -0.45173E-02 -0.11591E+00 63994 0.357E-02 0.243E-04
RMM: 27 0.262319311763E+01 0.14317E-01 -0.10164E+00 64051 0.357E-02 0.268E-04
RMM: 28 0.262986412825E+01 0.66710E-02 -0.94690E-01 64114 0.357E-02 0.297E-04
RMM: 29 0.259745213579E+01 -0.32412E-01 -0.12704E+00 64150 0.357E-02 0.322E-04
RMM: 30 0.261246147994E+01 0.15009E-01 -0.11202E+00 64191 0.357E-02 0.340E-04
RMM: 31 0.262386269738E+01 0.11401E-01 -0.10055E+00 64212 0.357E-02 0.354E-04
change of polarisation eV/A/(eV/A) component 2 : 26.893 94.347 -13.311
dielectric tensor component 2 : 0.623 3.184 -0.308
Linear response to external field, progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.434212756241E+02 -0.43421E+02 -0.19032E+02 41629 0.406E+00
RMM: 2 -0.468781137645E+02 -0.34568E+01 -0.14366E+00 35351 0.843E-01 0.142E+01
RMM: 3 -0.275556403434E+02 0.19322E+02 -0.20391E+01 37703 0.264E+00 0.654E+00
RMM: 4 -0.194035008988E+02 0.81521E+01 -0.25756E+00 38186 0.105E+00 0.318E+00
RMM: 5 -0.677410514843E+01 0.12629E+02 -0.13015E+00 38259 0.595E-01 0.136E+00
RMM: 6 -0.658988406753E+00 0.61151E+01 -0.23764E-01 39187 0.246E-01 0.696E-01
RMM: 7 0.236032942463E+01 0.30193E+01 -0.11931E-01 39582 0.137E-01 0.249E-01
RMM: 8 0.322869510294E+01 0.86837E+00 -0.34671E-02 42065 0.781E-02 0.152E-01
RMM: 9 0.330949651089E+01 0.80801E-01 -0.66214E-02 43462 0.545E-02 0.785E-02