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correct writing of dyn_ss for cx and x
[unres.git]
/
examples
/
unres
/
new
/
MD
/
Langevin
/
ff_1l2y
/
fort.2
diff --git
a/examples/unres/new/MD/Langevin/ff_1l2y/fort.2
b/examples/unres/new/MD/Langevin/ff_1l2y/fort.2
index
9e06a6e
..
24c4765
100644
(file)
--- a/
examples/unres/new/MD/Langevin/ff_1l2y/fort.2
+++ b/
examples/unres/new/MD/Langevin/ff_1l2y/fort.2
@@
-5,16
+5,16
@@
=================================== Timing ===================================
=================================== Timing ===================================
- MD calculations setup: 7.81250E-03
- Energy & gradient evaluation: 3.80863E+02
- Stochastic MD setup: 0.00000E+00
- Stochastic MD step setup: 0.00000E+00
- MD steps: 4.57230E+02
+ MD calculations setup: 3.90625E-03
+ Energy & g
+=================================== Timing ===================================
-============================ End of MD calculation ===========================
-setup: 0.00000E+00
- MD steps: 4.57145E+02
+ MD calculations setup: 3.90625E-03
+ Energy & gradient evaluation: 3.80586E+02
+ Stochastic MD setup: 0.00000E+00
+ Stochastic MD step setup: 0.00000E+00
+ MD steps: 4.56855E+02
============================ End of MD calculation ===========================
============================ End of MD calculation ===========================