New examples based on current version of UNRES.

[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====================
- H0=    209.551133736249     
+ H0=    214.651963618965     
 
 
 ===================================  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
-                               MD steps:    4.18871E+02
+                               MD steps:    4.20270E+02
 
 
 ============================  End of MD calculation  ===========================
 setup:    0.00000E+00
-                               MD steps:    4.14324E+02
+                               MD steps:    4.18730E+02
 
 
 ============================  End of MD calculation  ===========================