1 ====================MD calculation start====================
4 =================================== Timing ===================================
6 MD calculations setup: 1.95312E-02
7 Energy & gradient evaluation: 2.52324E+02
8 Stochastic MD setup: 0.00000E+00
9 Stochastic MD step setup: 0.00000E+00
13 ============================ End of MD calculation ===========================