=================================== Timing ===================================
- MD calculations setup: 7.81250E-03
- Energy & gradient evaluation: 3.82449E+02
+ MD calculations setup: 3.12500E-02
+ Energy & gradient evaluation: 3.76590E+02
Stochastic MD setup: 0.00000E+00
Stochastic MD step setup: 0.00000E+00
- MD steps: 4.16242E+02
+ MD steps: 4.14094E+02
============================ End of MD calculation ===========================
-setup: 0.00000E+00
- MD steps: 4.11590E+02
-
-
-============================ End of MD calculation ===========================
-setup: 0.00000E+00
- MD steps: 4.09656E+02
+0
+Momenta zeroed out, time 199599.80
+Momenta zeroed out, time 199799.80
+Velocities reset to random values, time 199999.80
+Momenta zeroed out, time 199999.80
-============Velocities reset to random values, time 199999.80
+=================================== Timing =========Velocities reset to random values, time 199999.80
Momenta zeroed out, time 199999.80
=================================== Timing ===================================
- MD calculations setup: 3.90625E-03
- Energy & gradient evaluation: 3.76492E+02
+ MD calculations setup: 2.73438E-02
+ Energy & gradient evaluation: 3.74918E+02
Stochastic MD setup: 0.00000E+00
Stochastic MD step setup: 0.00000E+00
- MD steps: 4.10008E+02
+ MD steps: 4.13520E+02
============================ End of MD calculation ===========================