1 Start reading THETA_PDB
3 ====================MD calculation start====================
6 =================================== Timing ===================================
8 MD calculations setup: 3.90625E-03
11 =================================== Timing ===================================
13 MD calculations setup: 3.90625E-03
14 Energy & gradient evaluation: 3.80586E+02
15 Stochastic MD setup: 0.00000E+00
16 Stochastic MD step setup: 0.00000E+00
20 ============================ End of MD calculation ===========================