New examples based on current version of UNRES.

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

diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/fort.2 b/examples/unres/new/microcanonical/RESPA/ff_gab/fort.2
index 3437729..dfde82d 100644 (file)
--- a/examples/unres/new/microcanonical/RESPA/ff_gab/fort.2
+++ b/examples/unres/new/microcanonical/RESPA/ff_gab/fort.2
@@ -1,133 +1,13 @@
 ====================MD calculation start====================
- acceleration/energy drift too large   33.4751872461861     
-   1.38691404383669       split increased to            2  itime      166636 
-  itsplit           1
- acceleration/energy drift too large   20.2890583963300     
-   1.18867876602111       split increased to            2  itime      182714 
-  itsplit           1
- acceleration/energy drift too large   20.6699218634773     
-   1.18574720208309       split increased to            2  itime      238523 
-  itsplit           1
- acceleration/energy drift too large   23.8278945229627     
-  0.923608750719812       split increased to            2  itime      272726 
-  itsplit           1
- acceleration/energy drift too large   35.4729437633830     
-   1.88112303096758       split increased to            2  itime      367586 
-  itsplit           1
- acceleration/energy drift too large   41.2306778634402     
-   1.56338130844387       split increased to            2  itime      439413 
-  itsplit           1
- acceleration/energy drift too large   20.4588124627796     
-  0.720944803924687       split increased to            2  itime      487024 
-  itsplit           1
- acceleration/energy drift too large   28.4695243734328     
-   2.05737326191522       split increased to            2  itime      487025 
-  itsplit           1
- acceleration/energy drift too large   21.8314781110461     
-   3.14623684545060       split increased to            2  itime      539618 
-  itsplit           1
- acceleration/energy drift too large   23.8953514154246     
-  0.723699824413302       split increased to            2  itime      539838 
-  itsplit           1
- acceleration/energy drift too large   22.0020599857867     
-  0.892869142543182       split increased to            2  itime      635110 
-  itsplit           1
- acceleration/energy drift too large   20.5331394431019     
-   1.31601847767160       split increased to            2  itime      678541 
-  itsplit           1
- acceleration/energy drift too large   22.9848227656450     
-  0.647540416171181       split increased to            2  itime      708066 
-  itsplit           1
- acceleration/energy drift too large   25.0162156562018     
-   1.04795930695230       split increased to            2  itime      709650 
-  itsplit           1
- acceleration/energy drift too large   44.3224791137547     
-   1.68588717052449       split increased to            2  itime      800155 
-  itsplit           1
- acceleration/energy drift too large   25.9586027154641     
-   1.14102074935945       split increased to            2  itime      812029 
-  itsplit           1
- acceleration/energy drift too large   33.2466826301064     
-   1.00876559858637       split increased to            2  itime      892115 
-  itsplit           1
- acceleration/energy drift too large   164.003664699874     
-   20.5145028875856       split increased to            2  itime      930145 
-  itsplit           1
 
 
 ===================================  Timing  ===================================
 
-                  MD calculations setup:    1.17188E-02
-           Energy & gradient evaluation:    3.49918E+02
+                  MD calculations setup:    3.90625E-03
+           Energy & gradient evaluation:    3.85902E+02
                     Stochastic MD setup:    0.00000E+00
                Stochastic MD step setup:    0.00000E+00
-              
-
-===================================  Timing  ===================================
-
-                  MD calculations setup:    7.81250E-03
-           Energy & gradient evaluation:    3.50855E+02
-                    Stochastic MD setup:    0.00000E+00
-               Stochastic MD step setup:    0.00000E+00
-                               MD steps:    3.79402E+02
-
-
-============================  End of MD calculation  ===========================
-   7.81250E-03
-           Energy & gradient evaluation:    3.47789E+02
-                    Stochastic MD setup:    0.00000E+00
-               Stochastic MD step setup:    0.00000E+00
-                               MD steps:    3.76191E+02
-
-
-============================  End of MD calculation  ===========================
-      942496 
-  itsplit           1
-
-
-===================================  Timing  ===================================
-
-                  MD calculations setup:    7.81250E-03
-           Energy & gradient evaluation:    3.55586E+02
-                    Stochastic MD setup:    0.00000E+00
-               Stochastic MD step setup:    0.00000E+00
-                               MD steps:    3.84367E+02
-
-
-============================  End of MD calculation  ===========================
-   1.17188E-02
-           Energy & gradient evaluation:    3.50984E+02
-                    Stochastic MD setup:    0.00000E+00
-               Stochastic MD step setup:    0.00000E+00
-                               MD steps:    3.79457E+02
-
-
-============================  End of MD calculation  ===========================
-      948974 
-  itsplit           1
-
-
-===================================  Timing  ===================================
-
-                  MD calculations setup:    7.81250E-03
-           Energy & gradient evaluation:    3.50109E+02
-                    Stochastic MD setup:    0.00000E+00
-               Stochastic MD step setup:    0.00000E+00
-                               MD steps:    3.78668E+02
-
-
-============================  End of MD calculation  ===========================
-      976274 
-  itsplit           1
-
-
-===================================  Timing  ===================================
-
-                  MD calculations setup:    1.17188E-02
-           Energy & gradient evaluation:    3.53207E+02
-                    Stochastic MD setup:    0.00000E+00
-               Stochastic MD step setup:    0.00000E+00
-                               MD steps:    3.82863E+02
+                               MD steps:    4.19297E+02
 
 
 ============================  End of MD calculation  ===========================