New examples based on current version of UNRES.

[unres.git] / examples / unres / new / MD / Nose_Hoover / ff_gab / fort.2

diff --git a/examples/unres/new/MD/Nose_Hoover/ff_gab/fort.2 b/examples/unres/new/MD/Nose_Hoover/ff_gab/fort.2
index e6b02d8..903e714 100644 (file)
--- a/examples/unres/new/MD/Nose_Hoover/ff_gab/fort.2
+++ b/examples/unres/new/MD/Nose_Hoover/ff_gab/fort.2
@@ -4,64 +4,82 @@ NVT-XI-RESPA algorithm
                                                 Temperature: 300.00000
                                                          Q =   1.00000
 ====================MD calculation start====================
- H0=    119.247741900708     
- acceleration/energy drift too large   9.06655197720034     
-   10.7923240536629       split increased to            2  itime       41000 
+ H0=    119.305046857993     
+ acceleration/energy drift too large   15.2067733461589     
+   24.1590514733919       split increased to            2  itime      121547 
   itsplit           1
- acceleration/energy drift too large   14.1702378665510     
-   23.4146643212877       split increased to            2  itime      486977 
+ acceleration/energy drift too large   9.77195488854190     
+   13.0270311627621       split increased to            2  itime      148351 
   itsplit           1
- acceleration/energy drift too large   11.8034214704826     
-   13.4825798934335       split increased to            2  itime      544873 
+ acceleration/energy drift too large   6.27617580427996     
+   14.1974306984564       split increased to            2  itime      245186 
   itsplit           1
- acceleration/energy drift too large   20.1896025319949     
-   37.9699984717193       split increased to            2  itime      556931 
+ acceleration/energy drift too large   12.3539187633796     
+   13.6550848779044       split increased to            2  itime      463003 
   itsplit           1
- acceleration/energy drift too large   12.7516988587262     
-   16.2353197595920       split increased to            2  itime      573882 
+ acceleration/energy drift too large   10.0542894238383     
+   10.3399644061840       split increased to            2  itime      502768 
   itsplit           1
- acceleration/energy drift too large   11.3552935569196     
-   14.6875844961570       split increased to            2  itime      576231 
+ acceleration/energy drift too large   9.72874506628009     
+   10.8846403813310       split increased to            2  itime      572959 
   itsplit           1
- acceleration/energy drift too large   10.4521247800619     
-   13.7962133349758       split increased to            2  itime      715845 
+ acceleration/energy drift too large   10.3469568847892     
+   13.2690838961548       split increased to            2  itime      634437 
   itsplit           1
- acceleration/energy drift too large   11.2008473962832     
-   15.2047597342713       split increased to            2  itime      735555 
+ acceleration/energy drift too large   14.6581090295624     
+   20.0668223479912       split increased to            2  itime      695391 
   itsplit           1
- acceleration/energy drift too large   7.77295453001846     
-   10.4253994959868       split increased to            2  itime      963671 
+ acceleration/energy drift too large   20.9764572567146     
+   72.7521645121852       split increased to            2  itime      809494 
+  itsplit           1
+ acceleration/energy drift too large   10.2561612885381     
+   12.0317020720409       split increased to            2  itime      816990 
+  itsplit           1
+ acceleration/energy drift too large   11.5687892707697     
+   15.4940739102760       split increased to            2  itime      884896 
   itsplit           1
 
 
 ===================================  Timing  ===================================
 
-                  MD calculations setup:    1.56250E-02
-           Energy & gradient evaluation:    3.09262E+02
+                  MD calculations setup:    7.81250E-03
+           Energy & gradient evaluation:    3.79230E+02
                     Stochastic MD setup:    0.00000E+00
                Stochastic MD step setup:    0.00000E+00
-                               MD steps:    3.28098E+02
+                               MD steps:    4.15566E+02
 
 
 ============================  End of MD calculation  ===========================
-      941315 
+setup:    0.00000E+00
+               acceleration/energy drift too large   10.5303880922576     
+   14.8515487757570       split increased to            2  itime      993683 
   itsplit           1
 
 
 ===================================  Timing  ===================================
 
                   MD calculations setup:    3.90625E-03
-           Energy & gradient evaluation:    3.07613E+02
+           Energy & gr
+===================================  Timing  ===================================
+
+                  MD calculations setup:    7.81250E-03
+           Energy & gradient evaluation:    3.80719E+02
                     Stochastic MD setup:    0.00000E+00
                Stochastic MD step setup:    0.00000E+00
-                               MD steps:    3.27312E+02
+                               MD steps:    4.18730E+02
 
 
 ============================  End of MD calculation  ===========================
-      953824 
+      903576 
+  itsplit           1
+ acceleration/energy drift too large   8.96776591616942     
+   10.0218051401799       split increased to            2  itime      918645 
   itsplit           1
- acceleration/energy drift too large   5.95899406473204     
-   11.8424315919793       split increased to            2  itime      988981 
+ acceleration/energy drift too large   8.45986785146707     
+   11.5635886527857       split increased to            2  itime      946862 
+  itsplit           1
+ acceleration/energy drift too large   11.1170791267258     
+   15.4436856240087       split increased to            2  itime      987382 
   itsplit           1
 
 
@@ -72,16 +90,11 @@ NVT-XI-RESPA algorithm
 
 ===================================  Timing  ===================================
 
-                  MD calculations setup:    7.81250E-03
-           Energy & g
-
-===================================  Timing  ===================================
-
                   MD calculations setup:    3.90625E-03
-           Energy & gradient evaluation:    3.14043E+02
+           Energy & gradient evaluation:    3.81742E+02
                     Stochastic MD setup:    0.00000E+00
                Stochastic MD step setup:    0.00000E+00
-                               MD steps:    3.33840E+02
+                               MD steps:    4.20125E+02
 
 
 ============================  End of MD calculation  ===========================