Using device 1 (rank 1, local rank 1, local size 4) : Tesla V100-PCIE-16GB Using device 3 (rank 3, local rank 3, local size 4) : Tesla V100-PCIE-16GB Using device 2 (rank 2, local rank 2, local size 4) : Tesla V100-PCIE-16GB Using device 0 (rank 0, local rank 0, 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 C H N O POSCAR found : 4 types and 482 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 number of bands has been changed from the values supplied in | | the INCAR file. This is a result of running the parallel version. | | The orbitals not found in the WAVECAR file will be initialized with | | random numbers, which is usually adequate. For correlated | | calculations, however, you should redo the groundstate calculation. | | I found NBANDS = 2997. Now, NBANDS = 3000. | | | ----------------------------------------------------------------------------- WARNING: stress and forces are not correct 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 120 x 120 x 120... creating 32 CUFFT plans with grid size 120 x 120 x 120... creating 32 CUFFT plans with grid size 120 x 120 x 120... creating 32 CUFFT plans with grid size 120 x 120 x 120... FFT: planning ... WAVECAR not read charge-density read from file: Optical_BPADAODA_6_geofrom953_RPA_true entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.443616041261E+04 0.44362E+04 -0.47821E+05 48008 0.361E+02 DAV: 2 -0.295377814938E+04 -0.73899E+04 -0.69671E+04 57928 0.124E+02 DAV: 3 -0.329545502028E+04 -0.34168E+03 -0.33519E+03 56672 0.236E+01 DAV: 4 -0.329838958571E+04 -0.29346E+01 -0.29333E+01 56552 0.233E+00 DAV: 5 -0.329841312666E+04 -0.23541E-01 -0.23540E-01 56264 0.190E-01 DAV: 6 -0.329841342112E+04 -0.29447E-03 -0.29446E-03 56824 0.190E-02 DAV: 7 -0.329841342582E+04 -0.46954E-05 -0.46954E-05 51016 0.204E-03 1 F= -.32984134E+04 E0= -.32984125E+04 d E =-.179001E-02 optical routines imaginary and real dielectric function recalculating local potential from charge density direction 1 direction 2 direction 3