X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2FMD%2Fwith_constrains%2FBerendsen%2Fff_1l2y%2F1L2Y_MD.out_GB000;h=00a6a4239293dd21717f947986f26618d9eae7ca;hb=a006e7a005da9177ff9a9eab77e5b15cfcfb9fda;hp=218308f8285edffe8a348fd8aae5a92886feb22a;hpb=ed61b513686e36bded0e03e1e6e66d7d21d4981f;p=unres.git

diff --git a/examples/unres/new/MD/with_constrains/Berendsen/ff_1l2y/1L2Y_MD.out_GB000 b/examples/unres/new/MD/with_constrains/Berendsen/ff_1l2y/1L2Y_MD.out_GB000
index 218308f..00a6a42 100644
--- a/examples/unres/new/MD/with_constrains/Berendsen/ff_1l2y/1L2Y_MD.out_GB000
+++ b/examples/unres/new/MD/with_constrains/Berendsen/ff_1l2y/1L2Y_MD.out_GB000
@@ -5,33 +5,33 @@
  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.
 ********************************************************************************
  ### LAST MODIFIED  03/28/12 23:29 by czarek
  ++++ Compile info ++++
- Version 2.5 build 298
- compiled Thu Jul  5 05:49:13 2012
+ Version 2.5 build 303
+ compiled Mon Jul 23 17:44:56 2012
  compiled by jal47@matrix.chem.cornell.edu
  OS name:    Linux 
  OS release: 2.6.34.9-69.fc13.x86_64 
@@ -1646,13 +1646,13 @@ Momenta zeroed out, time           199999.80
 
 ===================================  Timing  ===================================
 
-                  MD calculations setup:    1.17188E-02
-           Energy & gradient evaluation:    3.73906E+02
+                  MD calculations setup:    7.81250E-03
+           Energy & gradient evaluation:    3.75629E+02
                     Stochastic MD setup:    0.00000E+00
                Stochastic MD step setup:    0.00000E+00
-                               MD steps:    4.06008E+02
+                               MD steps:    4.08812E+02
 
 
 ============================  End of MD calculation  ===========================
 CG processor   0 is finishing work.
- Total wall clock time   409.589843750000       sec
+ Total wall clock time   415.746093750000       sec