New examples based on current version of UNRES.

[unres.git] / examples / unres / new / MD / Nose_Hoover / ff_1l2y / 1L2Y_MD.out_GB000

diff --git a/examples/unres/new/MD/Nose_Hoover/ff_1l2y/1L2Y_MD.out_GB000 b/examples/unres/new/MD/Nose_Hoover/ff_1l2y/1L2Y_MD.out_GB000
index b7ce3cd..69bf4b5 100644 (file)
--- a/examples/unres/new/MD/Nose_Hoover/ff_1l2y/1L2Y_MD.out_GB000
+++ b/examples/unres/new/MD/Nose_Hoover/ff_1l2y/1L2Y_MD.out_GB000
@@ -5,25 +5,25 @@
  Output file                     : 1L2Y_MD.out_GB000
  
  Sidechain potential file        : 
- /users/aks255/newUNRES/unres/PARAM/scinter_GB.parm
- SCp potential file              : /users/aks255/newUNRES/unres/PARAM/scp.parm
+ /users/pk376/unres-git/unres/PARAM/scinter_GB.parm
+ SCp potential file              : /users/pk376/unres-git/unres/PARAM/scp.parm
  Electrostatic potential file    : 
- /users/aks255/newUNRES/unres/PARAM/electr_631Gdp.parm
+ /users/pk376/unres-git/unres/PARAM/electr_631Gdp.parm
  Cumulant coefficient file       : 
- /users/aks255/newUNRES/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
+ /users/pk376/unres-git/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
  Torsional parameter file        : 
- /users/aks255/newUNRES/unres/PARAM/torsion_631Gdp.parm
+ /users/pk376/unres-git/unres/PARAM/torsion_631Gdp.parm
  Double torsional parameter file : 
- /users/aks255/newUNRES/unres/PARAM/torsion_double_631Gdp.parm
- SCCOR parameter file : /users/aks255/newUNRES/unres/PARAM/sccor_pdb_shelly.dat
+ /users/pk376/unres-git/unres/PARAM/torsion_double_631Gdp.parm
+ SCCOR parameter file : /users/pk376/unres-git/unres/PARAM/sccor_pdb_shelly.dat
  Bond & inertia constant file    : 
- /users/aks255/newUNRES/unres/PARAM/bond_AM1.parm
+ /users/pk376/unres-git/unres/PARAM/bond_AM1.parm
  Bending parameter file          : 
- /users/aks255/newUNRES/unres/PARAM/theta_abinitio.parm
+ /users/pk376/unres-git/unres/PARAM/theta_abinitio.parm
  Rotamer parameter file          : 
- /users/aks255/newUNRES/unres/PARAM/rotamers_AM1_aura.10022007.parm
+ /users/pk376/unres-git/unres/PARAM/rotamers_AM1_aura.10022007.parm
  Threading database              : 
- /users/aks255/newUNRES/unres/PARAM/patterns.cart
+ /users/pk376/unres-git/unres/PARAM/patterns.cart
 --------------------------------------------------------------------------------
 ********************************************************************************
 United-residue force field calculation - parallel job.
@@ -403,13 +403,13 @@ Initial:
 
 ===================================  Timing  ===================================
 
-                  MD calculations setup:    4.29688E-02
-           Energy & gradient evaluation:    3.69449E+02
+                  MD calculations setup:    4.68750E-02
+           Energy & gradient evaluation:    3.77336E+02
                     Stochastic MD setup:    0.00000E+00
                Stochastic MD step setup:    0.00000E+00
-                               MD steps:    4.14484E+02
+                               MD steps:    4.15750E+02
 
 
 ============================  End of MD calculation  ===========================
 CG processor   0 is finishing work.
- Total wall clock time   419.515625000000       sec
+ Total wall clock time   420.417968750000       sec