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Merge branch 'prerelease-3.2.1' into czarek
[unres.git]
/
examples
/
unres
/
new
/
MD
/
Nose_Hoover
/
ff_1l2y
/
fort.2
diff --git
a/examples/unres/new/MD/Nose_Hoover/ff_1l2y/fort.2
b/examples/unres/new/MD/Nose_Hoover/ff_1l2y/fort.2
index
2130bb6
..
cabdb44
100644
(file)
--- a/
examples/unres/new/MD/Nose_Hoover/ff_1l2y/fort.2
+++ b/
examples/unres/new/MD/Nose_Hoover/ff_1l2y/fort.2
@@
-6,21
+6,21
@@
NVT-XI-RESPA algorithm
Temperature: 300.00000
Q = 1.00000
====================MD calculation start====================
Temperature: 300.00000
Q = 1.00000
====================MD calculation start====================
- H0= 209.551133736249
+ H0= 214.651963618965
=================================== Timing ===================================
=================================== Timing ===================================
- MD calculations setup: 6.05469E-01
- Energy & gradient evaluation: 3.72738E+02
+ MD calculations setup: 4.68750E-02
+ Energy & gradient evaluation: 3.82008E+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: 4.18871E+02
+ MD steps: 4.20270E+02
============================ End of MD calculation ===========================
setup: 0.00000E+00
============================ End of MD calculation ===========================
setup: 0.00000E+00
- MD steps: 4.14324E+02
+ MD steps: 4.18730E+02
============================ End of MD calculation ===========================
============================ End of MD calculation ===========================