MDALGO = 3 LANGEVIN_GAMMA = 50.000 50.000 50.000 LANGEVIN_GAMMA_L = 10.000 SCALING = 0 CNEXP = 9.000 14.000 PMASS = 1000.00000 LATTICE_CONSTRAINTS = T T T (X,Y,Z) = 9 degree(s) of freedom RANDOM_SEED = 569612804 0 0 original number of atomic DOF: 312 number of independent constraints: 0 number of active DOF: 312 Atomic velocities initialized by STEP_tb Lattice velocities initialized by STEP_tb ======================================== MD step No. 1000 ======================================== p_b> 0.000 -10.699 7.282 -3.417 t_b> 400.000 405.861 343.309 404.107 >Energies E_tot E_pot E_kin EPS ES e_b> -0.73490521E+03 -0.74049438E+03 0.55891668E+01 0.00000000E+00 0.00000000E+00 RANDOM_SEED = 569612804 642642 0 ======================================== MD step No. 2000 ======================================== p_b> 0.000 -28.334 6.461 -21.873 t_b> 400.000 359.693 265.308 357.046 >Energies E_tot E_pot E_kin EPS ES e_b> -0.73661681E+03 -0.74155508E+03 0.49382751E+01 0.00000000E+00 0.00000000E+00 RANDOM_SEED = 569612804 284642 1 ======================================== MD step No. 3000 ======================================== p_b> 0.000 -6.802 7.066 0.264 t_b> 400.000 396.276 588.249 401.658 >Energies E_tot E_pot E_kin EPS ES e_b> -0.73472627E+03 -0.74028157E+03 0.55552956E+01 0.00000000E+00 0.00000000E+00 RANDOM_SEED = 569612804 926642 1 ======================================== MD step No. 4000 ======================================== p_b> 0.000 -10.978 6.345 -4.634 t_b> 400.000 340.088 269.218 338.101 >Energies E_tot E_pot E_kin EPS ES e_b> -0.73759682E+03 -0.74227305E+03 0.46762367E+01 0.00000000E+00 0.00000000E+00 RANDOM_SEED = 569612804 568642 2