Tests with 5e5 atoms: INTEL COMPILER: 1 CPU core 8 CPU cores 64 CPU cores 216 CPU cores CuAu Native EMT: 6.496 8.106 9.997 10.483 us/(atom/cpu) CuAu NEIGH_RVEC_H: 9.677 11.481 13.279 14.014 us/(atom/cpu) CuAu NEIGH_RVEC_F: 16.635 18.945 21.128 21.859 us/(atom/cpu) CuAu NEIGH_PURE_H: 9.427 11.406 13.201 13.923 us/(atom/cpu) CuAu NEIGH_PURE_F: 15.875 18.722 21.539 21.962 us/(atom/cpu) CuAu MI_OPBC_H: 1 9.352 11.307 13.188 13.701 us/(atom/cpu) CuAu MI_OPBC_F: 16.141 18.843 21.355 21.739 us/(atom/cpu) Cu Native EMT: 3.630 4.432 5.529 5.847 us/(atom/cpu) Cu NEIGH_RVEC_H: 5.919 6.817 7.902 8.457 us/(atom/cpu) Cu NEIGH_RVEC_F: 10.978 12.127 13.409 13.639 us/(atom/cpu) Cu NEIGH_PURE_H: 5.803 6.674 7.936 8.205 us/(atom/cpu) Cu NEIGH_PURE_F: 10.745 11.736 13.223 13.504 us/(atom/cpu) Cu MI_OPBC_H: 5.622 6.564 7.723 8.158 us/(atom/cpu) Cu MI_OPBC_F: 10.633 11.776 13.100 13.458 us/(atom/cpu) X5570@2.93GHz X5570@2.93GHz X5570@2.93GHz X5570@2.93GHz GNU COMPILER: CuAu Native EMT: 11.096 12.705 14.722 15.670 us/(atom/cpu) CuAu NEIGH_RVEC_H: 11.781 13.374 15.439 16.030 us/(atom/cpu) CuAu NEIGH_RVEC_F: 19.524 21.641 23.857 24.766 us/(atom/cpu) CuAu NEIGH_PURE_H: 12.361 13.954 16.238 16.838 us/(atom/cpu) CuAu NEIGH_PURE_F: 20.303 22.856 24.980 25.688 us/(atom/cpu) CuAu MI_OPBC_H: 11.971 13.899 15.920 16.438 us/(atom/cpu) CuAu MI_OPBC_F: 20.261 22.864 25.190 25.941 us/(atom/cpu) Cu Native EMT: 6.466 7.433 8.435 8.960 us/(atom/cpu) Cu NEIGH_RVEC_H: 7.055 7.872 9.236 9.730 us/(atom/cpu) Cu NEIGH_RVEC_F: 13.110 14.256 15.793 16.306 us/(atom/cpu) Cu NEIGH_PURE_H: 7.493 8.169 9.553 9.994 us/(atom/cpu) Cu NEIGH_PURE_F: 13.849 14.720 16.189 16.630 us/(atom/cpu) Cu MI_OPBC_H: 7.227 8.098 9.455 9.880 us/(atom/cpu) Cu MI_OPBC_F: 13.634 14.699 16.254 16.640 us/(atom/cpu) X5570@2.93GHz X5570@2.93GHz X5570@2.93GHz X5570@2.93GHz