X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2FMD%2FBerendsen%2Fff_1l2y%2Ffort.2;fp=examples%2Funres%2Fnew%2FMD%2FBerendsen%2Fff_1l2y%2Ffort.2;h=82b8f85d465cd5b5e6546489300b040b72b157be;hb=a006e7a005da9177ff9a9eab77e5b15cfcfb9fda;hp=d3dff13d2c2f06cfad18a16a6c5775ba65fb9c2f;hpb=ed61b513686e36bded0e03e1e6e66d7d21d4981f;p=unres.git

diff --git a/examples/unres/new/MD/Berendsen/ff_1l2y/fort.2 b/examples/unres/new/MD/Berendsen/ff_1l2y/fort.2
index d3dff13..82b8f85 100644
--- a/examples/unres/new/MD/Berendsen/ff_1l2y/fort.2
+++ b/examples/unres/new/MD/Berendsen/ff_1l2y/fort.2
@@ -1105,34 +1105,32 @@ Momenta zeroed out, time           199999.80
 
 ===================================  Timing  ===================================
 
-                  MD calculations setup:    7.81250E-03
-           Energy & gradient evaluation:    3.82449E+02
+                  MD calculations setup:    3.12500E-02
+           Energy & gradient evaluation:    3.76590E+02
                     Stochastic MD setup:    0.00000E+00
                Stochastic MD step setup:    0.00000E+00
-                               MD steps:    4.16242E+02
+                               MD steps:    4.14094E+02
 
 
 ============================  End of MD calculation  ===========================
-setup:    0.00000E+00
-                               MD steps:    4.11590E+02
-
-
-============================  End of MD calculation  ===========================
-setup:    0.00000E+00
-                               MD steps:    4.09656E+02
+0
+Momenta zeroed out, time           199599.80
+Momenta zeroed out, time           199799.80
+Velocities reset to random values, time           199999.80
+Momenta zeroed out, time           199999.80
 
 
-============Velocities reset to random values, time           199999.80
+===================================  Timing  =========Velocities reset to random values, time           199999.80
 Momenta zeroed out, time           199999.80
 
 
 ===================================  Timing  ===================================
 
-                  MD calculations setup:    3.90625E-03
-           Energy & gradient evaluation:    3.76492E+02
+                  MD calculations setup:    2.73438E-02
+           Energy & gradient evaluation:    3.74918E+02
                     Stochastic MD setup:    0.00000E+00
                Stochastic MD step setup:    0.00000E+00
-                               MD steps:    4.10008E+02
+                               MD steps:    4.13520E+02
 
 
 ============================  End of MD calculation  ===========================