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correct writing of dyn_ss for cx and x
[unres.git]
/
examples
/
unres
/
new
/
MD
/
Berendsen
/
ff_1l2y
/
fort.2
diff --git
a/examples/unres/new/MD/Berendsen/ff_1l2y/fort.2
b/examples/unres/new/MD/Berendsen/ff_1l2y/fort.2
index
d3dff13
..
82b8f85
100644
(file)
--- a/
examples/unres/new/MD/Berendsen/ff_1l2y/fort.2
+++ b/
examples/unres/new/MD/Berendsen/ff_1l2y/fort.2
@@
-1105,34
+1105,32
@@
Momenta zeroed out, time 199999.80
=================================== Timing ===================================
=================================== 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
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 ===========================
============================ 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 ===================================
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
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 ===========================
============================ End of MD calculation ===========================