Start reading THETA_PDB
 End reading THETA_PDB
Nose-Hoover bath calculation
Mol.Phys. 87 1117 (1996) Martyna et al.
NVT-XI-RESPA algorithm
                                                Temperature: 300.00000
                                                         Q =   1.00000
====================MD calculation start====================
 H0=    214.651963618965     


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

                  MD calculations setup:    4.68750E-02
           Energy & gradient evaluation:    3.82008E+02
                    Stochastic MD setup:    0.00000E+00
               Stochastic MD step setup:    0.00000E+00
                               MD steps:    4.20270E+02


============================  End of MD calculation  ===========================
setup:    0.00000E+00
                               MD steps:    4.18730E+02


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