New examples based on current version of UNRES.

[unres.git] / examples / unres / new / microcanonical / RESPA / ff_1l2y / fort.2

diff --git a/examples/unres/new/microcanonical/RESPA/ff_1l2y/fort.2 b/examples/unres/new/microcanonical/RESPA/ff_1l2y/fort.2
index 922f906..313d869 100644 (file)
--- a/examples/unres/new/microcanonical/RESPA/ff_1l2y/fort.2
+++ b/examples/unres/new/microcanonical/RESPA/ff_1l2y/fort.2
@@ -5,19 +5,21 @@
 
 ===================================  Timing  ===================================
 
-                  MD calculations setup:    1.17188E-02
-           Energy & gradient evaluation:    3.56293E+02
-                    Stochastic MD setup:    0.00000E+00
-               Stochastic MD step setup:    0.00000E+00
-              
+                  MD calculations setup:    7.81250E-03
+           Energy & g
+
+===================================  Timing  ===================================
+
+                  MD calculations setup:    3.90625E-03
+           Energy & g
 
 ===================================  Timing  ===================================
 
-                  MD calculations setup:    1.56250E-02
-           Energy & gradient evaluation:    3.57957E+02
+                  MD calculations setup:    7.81250E-03
+           Energy & gradient evaluation:    3.65191E+02
                     Stochastic MD setup:    0.00000E+00
                Stochastic MD step setup:    0.00000E+00
-                               MD steps:    3.85562E+02
+                               MD steps:    4.01066E+02
 
 
 ============================  End of MD calculation  ===========================
@@ -51,11 +53,11 @@
 
 ===================================  Timing  ===================================
 
-                  MD calculations setup:    1.95312E-02
-           Energy & gradient evaluation:    3.56824E+02
+                  MD calculations setup:    7.81250E-03
+           Energy & gradient evaluation:    3.65598E+02
                     Stochastic MD setup:    0.00000E+00
                Stochastic MD step setup:    0.00000E+00
-                               MD steps:    3.84301E+02
+                               MD steps:    4.01039E+02
 
 
 ============================  End of MD calculation  ===========================