Merge branch 'prerelease-3.2.1' into czarek

[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
deleted file mode 100644 (file)
index 903e714..0000000
--- a/examples/unres/new/MD/Nose_Hoover/ff_gab/fort.2
+++ /dev/null
@@ -1,100 +0,0 @@
-Nose-Hoover bath calculation
-Mol.Phys. 87 1117 (1996) Martyna et al.
-NVT-XI-RESPA algorithm
-                                                Temperature: 300.00000
-                                                         Q =   1.00000
-====================MD calculation start====================
- 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   9.77195488854190     
-   13.0270311627621       split increased to            2  itime      148351 
-  itsplit           1
- acceleration/energy drift too large   6.27617580427996     
-   14.1974306984564       split increased to            2  itime      245186 
-  itsplit           1
- acceleration/energy drift too large   12.3539187633796     
-   13.6550848779044       split increased to            2  itime      463003 
-  itsplit           1
- acceleration/energy drift too large   10.0542894238383     
-   10.3399644061840       split increased to            2  itime      502768 
-  itsplit           1
- acceleration/energy drift too large   9.72874506628009     
-   10.8846403813310       split increased to            2  itime      572959 
-  itsplit           1
- acceleration/energy drift too large   10.3469568847892     
-   13.2690838961548       split increased to            2  itime      634437 
-  itsplit           1
- acceleration/energy drift too large   14.6581090295624     
-   20.0668223479912       split increased to            2  itime      695391 
-  itsplit           1
- 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:    7.81250E-03
-           Energy & gradient evaluation:    3.79230E+02
-                    Stochastic MD setup:    0.00000E+00
-               Stochastic MD step setup:    0.00000E+00
-                               MD steps:    4.15566E+02
-
-
-============================  End of MD calculation  ===========================
-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 & 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:    4.18730E+02
-
-
-============================  End of MD calculation  ===========================
-      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   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
-
-
-===================================  Timing  ===================================
-
-                  MD calculations setup:    3.90625E-03
-           Energy & g
-
-===================================  Timing  ===================================
-
-                  MD calculations setup:    3.90625E-03
-           Energy & gradient evaluation:    3.81742E+02
-                    Stochastic MD setup:    0.00000E+00
-               Stochastic MD step setup:    0.00000E+00
-                               MD steps:    4.20125E+02
-
-
-============================  End of MD calculation  ===========================