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New examples based on current version of UNRES.
[unres.git]
/
examples
/
unres
/
new
/
microcanonical
/
VTS
/
ff_1l2y
/
fort.2
diff --git
a/examples/unres/new/microcanonical/VTS/ff_1l2y/fort.2
b/examples/unres/new/microcanonical/VTS/ff_1l2y/fort.2
index
c8b32db
..
a6c4dcc
100644
(file)
--- a/
examples/unres/new/microcanonical/VTS/ff_1l2y/fort.2
+++ b/
examples/unres/new/microcanonical/VTS/ff_1l2y/fort.2
@@
-5,11
+5,11
@@
=================================== Timing ===================================
=================================== Timing ===================================
- MD calculations setup: 1.17188E-02
- Energy & gradient evaluation: 2.59895E+02
+ MD calculations setup: 3.90625E-03
+ Energy & gradient evaluation: 2.66004E+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: 2.87613E+02
+ MD steps: 2.98000E+02
============================ End of MD calculation ===========================
============================ End of MD calculation ===========================