Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100 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 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 SiO N H POSCAR found : 5 types and 72 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! ----------------------------------------------------------------------------- | | | 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 CUFFT plans with grid size 80 x 98 x 150... creating 32 CUFFT plans with grid size 80 x 98 x 150... creating 32 CUFFT plans with grid size 80 x 98 x 150... FFT: planning ... WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.152358149937E+04 0.15236E+04 -0.44505E+04 330 0.697E+02 DAV: 2 0.270073835832E+03 -0.12535E+04 -0.11799E+04 426 0.165E+02 DAV: 3 -0.335737994113E+03 -0.60581E+03 -0.60121E+03 354 0.117E+02 DAV: 4 -0.405879172195E+03 -0.70141E+02 -0.69859E+02 309 0.505E+01 DAV: 5 -0.407424846749E+03 -0.15457E+01 -0.15432E+01 336 0.775E+00 0.473E+01 DAV: 6 -0.351985729422E+03 0.55439E+02 -0.16793E+02 300 0.313E+01 0.230E+01 DAV: 7 -0.347874574018E+03 0.41112E+01 -0.16791E+01 327 0.966E+00 0.110E+01 DAV: 8 -0.346406962975E+03 0.14676E+01 -0.22647E+00 327 0.407E+00 0.507E+00 DAV: 9 -0.345737646271E+03 0.66932E+00 -0.17402E+00 336 0.270E+00 0.121E+00 DAV: 10 -0.345660321245E+03 0.77325E-01 -0.14956E-01 327 0.108E+00 0.909E-01 DAV: 11 -0.345619498308E+03 0.40823E-01 -0.79955E-02 318 0.691E-01 0.503E-01 DAV: 12 -0.345592737937E+03 0.26760E-01 -0.12960E-02 327 0.406E-01 0.301E-01 DAV: 13 -0.345579028488E+03 0.13709E-01 -0.20351E-02 318 0.493E-01 0.176E-01 DAV: 14 -0.345588745161E+03 -0.97167E-02 -0.12955E-02 309 0.365E-01 0.125E-01 DAV: 15 -0.345599952795E+03 -0.11208E-01 -0.41429E-03 309 0.210E-01 0.774E-02 DAV: 16 -0.345606651043E+03 -0.66982E-02 -0.18354E-03 336 0.125E-01 0.539E-02 DAV: 17 -0.345615474318E+03 -0.88233E-02 -0.80264E-04 336 0.804E-02 0.342E-02 DAV: 18 -0.345623127935E+03 -0.76536E-02 -0.33348E-04 300 0.423E-02 0.219E-02 DAV: 19 -0.345629205094E+03 -0.60772E-02 -0.40425E-04 336 0.395E-02 0.119E-02 DAV: 20 -0.345631716126E+03 -0.25110E-02 -0.11064E-04 291 0.202E-02 0.101E-02 DAV: 21 -0.345633245799E+03 -0.15297E-02 -0.80055E-05 318 0.189E-02 0.618E-03 DAV: 22 -0.345633969743E+03 -0.72394E-03 -0.26767E-05 255 0.108E-02 0.386E-03 DAV: 23 -0.345634249838E+03 -0.28009E-03 -0.10491E-05 219 0.813E-03 0.227E-03 DAV: 24 -0.345634430821E+03 -0.18098E-03 -0.59930E-06 201 0.550E-03 0.146E-03 DAV: 25 -0.345634502420E+03 -0.71599E-04 -0.34559E-06 219 0.395E-03 0.119E-03 DAV: 26 -0.345634528729E+03 -0.26309E-04 -0.13292E-06 228 0.262E-03 0.732E-04 DAV: 27 -0.345634553804E+03 -0.25075E-04 -0.13429E-06 192 0.222E-03 0.939E-04 DAV: 28 -0.345634560041E+03 -0.62375E-05 -0.37899E-07 219 0.145E-03 1 F= -.34563456E+03 E0= -.34563843E+03 d E =0.116000E-01