+++ /dev/null
- 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 ===========================