Merge branch 'adasko' of mmka.chem.univ.gda.pl:unres into adasko

[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 e6b02d8..0000000
--- a/examples/unres/new/MD/Nose_Hoover/ff_gab/fort.2
+++ /dev/null
@@ -1,87 +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=    119.247741900708     
- acceleration/energy drift too large   9.06655197720034     
-   10.7923240536629       split increased to            2  itime       41000 
-  itsplit           1
- acceleration/energy drift too large   14.1702378665510     
-   23.4146643212877       split increased to            2  itime      486977 
-  itsplit           1
- acceleration/energy drift too large   11.8034214704826     
-   13.4825798934335       split increased to            2  itime      544873 
-  itsplit           1
- acceleration/energy drift too large   20.1896025319949     
-   37.9699984717193       split increased to            2  itime      556931 
-  itsplit           1
- acceleration/energy drift too large   12.7516988587262     
-   16.2353197595920       split increased to            2  itime      573882 
-  itsplit           1
- acceleration/energy drift too large   11.3552935569196     
-   14.6875844961570       split increased to            2  itime      576231 
-  itsplit           1
- acceleration/energy drift too large   10.4521247800619     
-   13.7962133349758       split increased to            2  itime      715845 
-  itsplit           1
- acceleration/energy drift too large   11.2008473962832     
-   15.2047597342713       split increased to            2  itime      735555 
-  itsplit           1
- acceleration/energy drift too large   7.77295453001846     
-   10.4253994959868       split increased to            2  itime      963671 
-  itsplit           1
-
-
-===================================  Timing  ===================================
-
-                  MD calculations setup:    1.56250E-02
-           Energy & gradient evaluation:    3.09262E+02
-                    Stochastic MD setup:    0.00000E+00
-               Stochastic MD step setup:    0.00000E+00
-                               MD steps:    3.28098E+02
-
-
-============================  End of MD calculation  ===========================
-      941315 
-  itsplit           1
-
-
-===================================  Timing  ===================================
-
-                  MD calculations setup:    3.90625E-03
-           Energy & gradient evaluation:    3.07613E+02
-                    Stochastic MD setup:    0.00000E+00
-               Stochastic MD step setup:    0.00000E+00
-                               MD steps:    3.27312E+02
-
-
-============================  End of MD calculation  ===========================
-      953824 
-  itsplit           1
- acceleration/energy drift too large   5.95899406473204     
-   11.8424315919793       split increased to            2  itime      988981 
-  itsplit           1
-
-
-===================================  Timing  ===================================
-
-                  MD calculations setup:    3.90625E-03
-           Energy & g
-
-===================================  Timing  ===================================
-
-                  MD calculations setup:    7.81250E-03
-           Energy & g
-
-===================================  Timing  ===================================
-
-                  MD calculations setup:    3.90625E-03
-           Energy & gradient evaluation:    3.14043E+02
-                    Stochastic MD setup:    0.00000E+00
-               Stochastic MD step setup:    0.00000E+00
-                               MD steps:    3.33840E+02
-
-
-============================  End of MD calculation  ===========================