+++ /dev/null
-====================MD calculation start====================
-
-
-=================================== Timing ===================================
-
- MD calculations setup: 3.90625E-03
- Energy & gradient evaluation: 3.85902E+02
- Stochastic MD setup: 0.00000E+00
- Stochastic MD step setup: 0.00000E+00
- MD steps: 4.19297E+02
-
-
-============================ End of MD calculation ===========================