- MD calculations setup: 1.17188E-02
- Energy & gradient evaluation: 3.56293E+02
- Stochastic MD setup: 0.00000E+00
- Stochastic MD step setup: 0.00000E+00
-
+ MD calculations setup: 7.81250E-03
+ Energy & g
+
+=================================== Timing ===================================
+
+ MD calculations setup: 3.90625E-03
+ Energy & g