X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2FREMD%2Fwith_constrains%2FBerendsen%2Fff_1l2y%2F1L2Y_REMD.out_GB000;h=9a8c3f132c91752b2c57c0daf9e3fe373888f8e9;hb=a006e7a005da9177ff9a9eab77e5b15cfcfb9fda;hp=3dad23af29a1f344293ff33f5d1a99383fa2d6ea;hpb=ed61b513686e36bded0e03e1e6e66d7d21d4981f;p=unres.git diff --git a/examples/unres/new/REMD/with_constrains/Berendsen/ff_1l2y/1L2Y_REMD.out_GB000 b/examples/unres/new/REMD/with_constrains/Berendsen/ff_1l2y/1L2Y_REMD.out_GB000 index 3dad23a..9a8c3f1 100644 --- a/examples/unres/new/REMD/with_constrains/Berendsen/ff_1l2y/1L2Y_REMD.out_GB000 +++ b/examples/unres/new/REMD/with_constrains/Berendsen/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 @@ -448,7 +448,7 @@ Replica exchange molecular dynamics (REMD) calculation. Calling chainbuild Calling REMD - MREMD 16 time before 1.953125000000000E-002 + MREMD 16 time before 5.078125000000000E-002 NREP= 16 i2rep 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 @@ -603,7 +603,7 @@ Initial: maximum acceleration 1.97137E+00 - Setup time 2.343750000000000E-002 + Setup time 5.468750000000000E-002 Velocities reset to random values, time 1999.80 Velocities reset to random values, time 3999.80 Velocities reset to random values, time 5999.80 @@ -617,7 +617,7 @@ Velocities reset to random values, time 19999.80 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= 41.4960937500000 0.000000000000000E+000 + REMD gather times= 40.8046875000000 3.906250000000000E-003 REMD writing rst time= 0.000000000000000E+000 REMD writing traj time= 3.906250000000000E-003 NREP 16 @@ -637,7 +637,7 @@ ACC 13 370.00000 0.00000 1 ACC 14 380.00000 1.00000 1 ACC 15 390.00000 1.00000 1 REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 3.906250000000000E-003 + REMD exchange time= 7.812500000000000E-003 Velocities reset to random values, time 21999.80 Velocities reset to random values, time 23999.80 Velocities reset to random values, time 25999.80 @@ -651,7 +651,7 @@ Velocities reset to random values, time 39999.80 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= 82.4726562500000 0.000000000000000E+000 + REMD gather times= 81.6015625000000 0.000000000000000E+000 REMD writing rst time= 0.000000000000000E+000 REMD writing traj time= 3.906250000000000E-003 NREP 16 @@ -685,8 +685,8 @@ Velocities reset to random values, time 59999.80 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= 123.109375000000 0.000000000000000E+000 - REMD writing rst time= 0.000000000000000E+000 + REMD gather times= 122.531250000000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.33333 3 @@ -705,7 +705,7 @@ ACC 13 370.00000 0.66667 3 ACC 14 380.00000 1.00000 3 ACC 15 390.00000 1.00000 3 REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 3.906250000000000E-003 + REMD exchange time= 7.812500000000000E-003 Velocities reset to random values, time 61999.80 Velocities reset to random values, time 63999.80 Velocities reset to random values, time 65999.80 @@ -719,9 +719,9 @@ Velocities reset to random values, time 79999.80 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= 163.765625000000 0.000000000000000E+000 - REMD writing rst time= 0.000000000000000E+000 - REMD writing traj time= 3.906250000000000E-003 + REMD gather times= 163.546875000000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.50000 4 ACC 2 260.00000 0.25000 4 @@ -753,9 +753,9 @@ Velocities reset to random values, time 99999.80 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= 205.664062500000 0.000000000000000E+000 - REMD writing rst time= 3.906250000000000E-003 - REMD writing traj time= 0.000000000000000E+000 + REMD gather times= 204.277343750000 0.000000000000000E+000 + REMD writing rst time= 0.000000000000000E+000 + REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.40000 5 ACC 2 260.00000 0.40000 5 @@ -787,8 +787,8 @@ Velocities reset to random values, time 119999.80 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= 249.929687500000 0.000000000000000E+000 - REMD writing rst time= 0.000000000000000E+000 + REMD gather times= 245.050781250000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.33333 6 @@ -807,7 +807,7 @@ ACC 13 370.00000 0.66667 6 ACC 14 380.00000 1.00000 6 ACC 15 390.00000 1.00000 6 REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 3.906250000000000E-003 + REMD exchange time= 7.812500000000000E-003 Velocities reset to random values, time 121999.80 Velocities reset to random values, time 123999.80 Velocities reset to random values, time 125999.80 @@ -821,9 +821,9 @@ Velocities reset to random values, time 139999.80 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= 292.972656250000 0.000000000000000E+000 - REMD writing rst time= 3.906250000000000E-003 - REMD writing traj time= 0.000000000000000E+000 + REMD gather times= 287.152343750000 0.000000000000000E+000 + REMD writing rst time= 0.000000000000000E+000 + REMD writing traj time= 7.812500000000000E-003 NREP 16 ACC 1 250.00000 0.28571 7 ACC 2 260.00000 0.57143 7 @@ -841,7 +841,7 @@ ACC 13 370.00000 0.57143 7 ACC 14 380.00000 1.00000 7 ACC 15 390.00000 0.85714 7 REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 3.906250000000000E-003 + REMD exchange time= 7.812500000000000E-003 Velocities reset to random values, time 141999.80 Velocities reset to random values, time 143999.80 Velocities reset to random values, time 145999.80 @@ -855,9 +855,9 @@ Velocities reset to random values, time 159999.80 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= 334.093750000000 0.000000000000000E+000 + REMD gather times= 328.453125000000 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 0.25000 8 ACC 2 260.00000 0.50000 8 @@ -875,7 +875,7 @@ ACC 13 370.00000 0.62500 8 ACC 14 380.00000 0.87500 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 Velocities reset to random values, time 161999.80 Velocities reset to random values, time 163999.80 Velocities reset to random values, time 165999.80 @@ -889,9 +889,9 @@ Velocities reset to random values, time 179999.80 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= 374.773437500000 0.000000000000000E+000 - REMD writing rst time= 0.000000000000000E+000 - REMD writing traj time= 3.906250000000000E-003 + REMD gather times= 369.187500000000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.33333 9 ACC 2 260.00000 0.44444 9 @@ -929,12 +929,12 @@ Velocities reset to random values, time 199999.80 =================================== Timing =================================== MD calculations setup: 3.90625E-03 - Energy & gradient evaluation: 3.81582E+02 + Energy & gradient evaluation: 3.76590E+02 Stochastic MD setup: 0.00000E+00 Stochastic MD step setup: 0.00000E+00 - MD steps: 4.15750E+02 + MD steps: 4.10020E+02 ============================ End of MD calculation =========================== CG processor 0 is finishing work. - Total wall clock time 415.773437500000 sec + Total wall clock time 410.074218750000 sec