=================================== Timing ===================================
- MD calculations setup: 1.17188E-02
- Energy & gradient evaluation: 2.59895E+02
+ MD calculations setup: 3.90625E-03
+ Energy & gradient evaluation: 2.66004E+02
Stochastic MD setup: 0.00000E+00
Stochastic MD step setup: 0.00000E+00
- MD steps: 2.87613E+02
+ MD steps: 2.98000E+02
============================ End of MD calculation ===========================