Start reading THETA_PDB
 End reading THETA_PDB
====================MD calculation start====================


===================================  Timing  ===================================

                  MD calculations setup:    7.81250E-03
           Energy & gradient evaluation:    3.80863E+02
                    Stochastic MD setup:    0.00000E+00
               Stochastic MD step setup:    0.00000E+00
                               MD steps:    4.57230E+02


============================  End of MD calculation  ===========================
setup:    0.00000E+00
                               MD steps:    4.57145E+02


============================  End of MD calculation  ===========================