X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2FREMD%2FLangevin%2Fff_1l2y%2F1L2Y_REMD.out_GB000;fp=examples%2Funres%2Fnew%2FREMD%2FLangevin%2Fff_1l2y%2F1L2Y_REMD.out_GB000;h=ea205ae97f5a28db3c9b9cadd3ac869ce8465db7;hb=a006e7a005da9177ff9a9eab77e5b15cfcfb9fda;hp=dd99dfa24e593e98f6f0040a80686074b5b058b9;hpb=ed61b513686e36bded0e03e1e6e66d7d21d4981f;p=unres.git diff --git a/examples/unres/new/REMD/Langevin/ff_1l2y/1L2Y_REMD.out_GB000 b/examples/unres/new/REMD/Langevin/ff_1l2y/1L2Y_REMD.out_GB000 index dd99dfa..ea205ae 100644 --- a/examples/unres/new/REMD/Langevin/ff_1l2y/1L2Y_REMD.out_GB000 +++ b/examples/unres/new/REMD/Langevin/ff_1l2y/1L2Y_REMD.out_GB000 @@ -5,33 +5,33 @@ Output file : 1L2Y_REMD.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 @@ -331,7 +331,7 @@ Replica exchange molecular dynamics (REMD) calculation. Calling chainbuild Calling REMD - MREMD 16 time before 3.515625000000000E-002 + MREMD 16 time before 2.343750000000000E-002 NREP= 16 i2rep 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 @@ -486,12 +486,12 @@ Initial: maximum acceleration 4.85077E+00 - Setup time 4.687500000000000E-002 + Setup time 2.734375000000000E-002 REMD synchro at 100000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 - REMD gather times= 45.2343750000000 0.000000000000000E+000 - REMD writing rst time= 0.000000000000000E+000 + REMD gather times= 44.7226562500000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 1.00000 1 @@ -510,13 +510,13 @@ ACC 13 370.00000 1.00000 1 ACC 14 380.00000 1.00000 1 ACC 15 390.00000 0.00000 1 REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 3.906250000000000E-003 + REMD exchange time= 7.812500000000000E-003 REMD synchro at 200000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 - REMD gather times= 91.0078125000000 0.000000000000000E+000 + REMD gather times= 90.3281250000000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 - REMD writing traj time= 0.000000000000000E+000 + REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.50000 2 ACC 2 260.00000 0.50000 2 @@ -534,7 +534,7 @@ ACC 13 370.00000 0.50000 2 ACC 14 380.00000 1.00000 2 ACC 15 390.00000 0.50000 2 REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 3.906250000000000E-003 + REMD exchange time= 7.812500000000000E-003 acceleration/energy drift too large 6.85181695692774 23.1376579230641 split increased to 2 itime 229682 itsplit 1 @@ -544,7 +544,7 @@ ACC 15 390.00000 0.50000 2 REMD synchro at 300000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 - REMD gather times= 137.781250000000 0.000000000000000E+000 + REMD gather times= 135.515625000000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 0.000000000000000E+000 NREP 16 @@ -571,8 +571,8 @@ ACC 15 390.00000 0.66667 3 REMD synchro at 400000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 - REMD gather times= 183.589843750000 0.000000000000000E+000 - REMD writing rst time= 3.906250000000000E-003 + REMD gather times= 181.101562500000 0.000000000000000E+000 + REMD writing rst time= 0.000000000000000E+000 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.75000 4 @@ -591,11 +591,11 @@ ACC 13 370.00000 0.75000 4 ACC 14 380.00000 1.00000 4 ACC 15 390.00000 0.75000 4 REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 7.812500000000000E-003 + REMD exchange time= 3.906250000000000E-003 REMD synchro at 500000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 - REMD gather times= 230.394531250000 0.000000000000000E+000 + REMD gather times= 226.550781250000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 0.000000000000000E+000 NREP 16 @@ -619,9 +619,9 @@ ACC 15 390.00000 0.80000 5 REMD synchro at 600000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 - REMD gather times= 275.984375000000 0.000000000000000E+000 + REMD gather times= 273.847656250000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 - REMD writing traj time= 3.906250000000000E-003 + REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.66667 6 ACC 2 260.00000 0.50000 6 @@ -639,11 +639,11 @@ ACC 13 370.00000 0.50000 6 ACC 14 380.00000 1.00000 6 ACC 15 390.00000 0.83333 6 REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 7.812500000000000E-003 + REMD exchange time= 3.906250000000000E-003 REMD synchro at 700000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 - REMD gather times= 323.992187500000 0.000000000000000E+000 + REMD gather times= 319.582031250000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 0.000000000000000E+000 NREP 16 @@ -667,9 +667,9 @@ ACC 15 390.00000 0.85714 7 REMD synchro at 800000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 - REMD gather times= 373.464843750000 0.000000000000000E+000 + REMD gather times= 365.500000000000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 - REMD writing traj time= 0.000000000000000E+000 + REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.62500 8 ACC 2 260.00000 0.50000 8 @@ -687,11 +687,11 @@ ACC 13 370.00000 0.62500 8 ACC 14 380.00000 1.00000 8 ACC 15 390.00000 0.87500 8 REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 3.906250000000000E-003 + REMD exchange time= 7.812500000000000E-003 REMD synchro at 900000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 - REMD gather times= 419.042968750000 0.000000000000000E+000 + REMD gather times= 414.050781250000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 3.906250000000000E-003 NREP 16 @@ -720,13 +720,13 @@ ACC 15 390.00000 0.77778 9 =================================== Timing =================================== - MD calculations setup: 1.17188E-02 - Energy & gradient evaluation: 3.78793E+02 + MD calculations setup: 3.90625E-03 + Energy & gradient evaluation: 3.78219E+02 Stochastic MD setup: 0.00000E+00 Stochastic MD step setup: 0.00000E+00 - MD steps: 4.66602E+02 + MD steps: 4.59512E+02 ============================ End of MD calculation =========================== CG processor 0 is finishing work. - Total wall clock time 466.648437500000 sec + Total wall clock time 459.539062500000 sec