New microcanonical examples.

[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
new file mode 100644 (file)
index 0000000..922f906
--- /dev/null
+++ b/examples/unres/new/microcanonical/RESPA/ff_1l2y/fort.2
@@ -0,0 +1,61 @@
+ Start reading THETA_PDB
+ End reading THETA_PDB
+====================MD calculation start====================
+
+
+===================================  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
+              
+
+===================================  Timing  ===================================
+
+                  MD calculations setup:    1.56250E-02
+           Energy & gradient evaluation:    3.57957E+02
+                    Stochastic MD setup:    0.00000E+00
+               Stochastic MD step setup:    0.00000E+00
+                               MD steps:    3.85562E+02
+
+
+============================  End of MD calculation  ===========================
+      230756 
+  itsplit           2
+ acceleration/energy drift too large   27.4977072988832     
+   1.36546838457155       split increased to            2  itime      230758 
+  itsplit           1
+ acceleration/energy drift too large   20.9670146447007     
+   1.19828492589849       split increased to            2  itime      230876 
+  itsplit           1
+ acceleration/energy drift too large   27.4818724358927     
+   7.71268807283015       split increased to            4  itime      230876 
+  itsplit           1
+ acceleration/energy drift too large   219.704403430905     
+   196.269478505049       split increased to            2  itime      943693 
+  itsplit           1
+ acceleration/energy drift too large   40.5667695249424     
+   27.1971132730472       split increased to            4  itime      943693 
+  itsplit           2
+ acceleration/energy drift too large   51.2152914615204     
+   168.176213436668       split increased to            8  itime      943693 
+  itsplit           3
+ acceleration/energy drift too large   11.2385501576524     
+   32.1329204859029       split increased to           16  itime      943693 
+  itsplit           6
+ acceleration/energy drift too large   3.92508751151368     
+   15.6879080766113       split increased to           32  itime      943693 
+  itsplit          11
+
+
+===================================  Timing  ===================================
+
+                  MD calculations setup:    1.95312E-02
+           Energy & gradient evaluation:    3.56824E+02
+                    Stochastic MD setup:    0.00000E+00
+               Stochastic MD step setup:    0.00000E+00
+                               MD steps:    3.84301E+02
+
+
+============================  End of MD calculation  ===========================