X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2FREMD%2FBerendsen%2Fff_1l2y%2F1L2Y_REMD.out_GB000;h=163429dd24b7684ae4c8357279e593638bbfeaac;hb=a006e7a005da9177ff9a9eab77e5b15cfcfb9fda;hp=2aea84e762a7b1d5c187d942d0414444f228c598;hpb=ed61b513686e36bded0e03e1e6e66d7d21d4981f;p=unres.git diff --git a/examples/unres/new/REMD/Berendsen/ff_1l2y/1L2Y_REMD.out_GB000 b/examples/unres/new/REMD/Berendsen/ff_1l2y/1L2Y_REMD.out_GB000 index 2aea84e..163429d 100644 --- a/examples/unres/new/REMD/Berendsen/ff_1l2y/1L2Y_REMD.out_GB000 +++ b/examples/unres/new/REMD/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 @@ -304,7 +304,7 @@ Replica exchange molecular dynamics (REMD) calculation. Calling chainbuild Calling REMD - MREMD 16 time before 1.562500000000000E-002 + MREMD 16 time before 5.859375000000000E-002 NREP= 16 i2rep 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 @@ -459,7 +459,7 @@ Initial: maximum acceleration 4.85077E+00 - Setup time 2.343750000000000E-002 + Setup time 8.593750000000000E-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 @@ -473,9 +473,9 @@ 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= 40.6171875000000 0.000000000000000E+000 - REMD writing rst time= 0.000000000000000E+000 - REMD writing traj time= 3.906250000000000E-003 + REMD gather times= 40.1953125000000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 1.00000 1 ACC 2 260.00000 1.00000 1 @@ -493,7 +493,7 @@ ACC 13 370.00000 1.00000 1 ACC 14 380.00000 0.00000 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 @@ -507,8 +507,8 @@ 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= 81.1953125000000 0.000000000000000E+000 - REMD writing rst time= 3.906250000000000E-003 + REMD gather times= 82.0859375000000 0.000000000000000E+000 + REMD writing rst time= 0.000000000000000E+000 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.50000 2 @@ -527,7 +527,7 @@ ACC 13 370.00000 1.00000 2 ACC 14 380.00000 0.50000 2 ACC 15 390.00000 1.00000 2 REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 7.812500000000000E-003 + REMD exchange time= 3.906250000000000E-003 Velocities reset to random values, time 41999.80 Velocities reset to random values, time 43999.80 Velocities reset to random values, time 45999.80 @@ -541,9 +541,9 @@ 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= 122.101562500000 0.000000000000000E+000 + REMD gather times= 122.914062500000 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 0.33333 3 ACC 2 260.00000 1.00000 3 @@ -561,7 +561,7 @@ ACC 13 370.00000 1.00000 3 ACC 14 380.00000 0.33333 3 ACC 15 390.00000 1.00000 3 REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 7.812500000000000E-003 + REMD exchange time= 3.906250000000000E-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 @@ -575,9 +575,9 @@ 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= 163.812500000000 0.000000000000000E+000 + REMD gather times= 164.542968750000 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 4 ACC 2 260.00000 1.00000 4 @@ -595,7 +595,7 @@ ACC 13 370.00000 0.75000 4 ACC 14 380.00000 0.50000 4 ACC 15 390.00000 1.00000 4 REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 3.906250000000000E-003 + REMD exchange time= 7.812500000000000E-003 Velocities reset to random values, time 81999.80 Velocities reset to random values, time 83999.80 Velocities reset to random values, time 85999.80 @@ -609,9 +609,9 @@ 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= 204.636718750000 0.000000000000000E+000 - REMD writing rst time= 0.000000000000000E+000 - REMD writing traj time= 3.906250000000000E-003 + REMD gather times= 205.507812500000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 1.171875000000000E-002 NREP 16 ACC 1 250.00000 0.40000 5 ACC 2 260.00000 1.00000 5 @@ -628,8 +628,8 @@ ACC 12 360.00000 1.00000 5 ACC 13 370.00000 0.80000 5 ACC 14 380.00000 0.60000 5 ACC 15 390.00000 1.00000 5 - REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 3.906250000000000E-003 + REMD scatter time= 3.906250000000000E-003 + REMD exchange time= 1.953125000000000E-002 Velocities reset to random values, time 101999.80 Velocities reset to random values, time 103999.80 Velocities reset to random values, time 105999.80 @@ -643,7 +643,7 @@ 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= 245.304687500000 0.000000000000000E+000 + REMD gather times= 246.343750000000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 3.906250000000000E-003 NREP 16 @@ -677,9 +677,9 @@ 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= 286.046875000000 0.000000000000000E+000 + REMD gather times= 287.054687500000 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 0.57143 7 ACC 2 260.00000 0.71429 7 @@ -697,7 +697,7 @@ ACC 13 370.00000 0.85714 7 ACC 14 380.00000 0.57143 7 ACC 15 390.00000 1.00000 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 @@ -711,9 +711,9 @@ 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= 326.968750000000 0.000000000000000E+000 - REMD writing rst time= 0.000000000000000E+000 - REMD writing traj time= 3.906250000000000E-003 + REMD gather times= 327.578125000000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.62500 8 ACC 2 260.00000 0.62500 8 @@ -731,7 +731,7 @@ ACC 13 370.00000 0.87500 8 ACC 14 380.00000 0.62500 8 ACC 15 390.00000 1.00000 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 @@ -745,9 +745,9 @@ 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= 368.226562500000 0.000000000000000E+000 + REMD gather times= 368.445312500000 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 9 ACC 2 260.00000 0.66667 9 @@ -765,7 +765,7 @@ ACC 13 370.00000 0.88889 9 ACC 14 380.00000 0.66667 9 ACC 15 390.00000 1.00000 9 REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 7.812500000000000E-003 + REMD exchange time= 3.906250000000000E-003 Velocities reset to random values, time 181999.80 Velocities reset to random values, time 183999.80 Velocities reset to random values, time 185999.80 @@ -784,13 +784,13 @@ Velocities reset to random values, time 199999.80 =================================== Timing =================================== - MD calculations setup: 3.90625E-03 - Energy & gradient evaluation: 3.68766E+02 + MD calculations setup: 2.34375E-02 + Energy & gradient evaluation: 3.69984E+02 Stochastic MD setup: 0.00000E+00 Stochastic MD step setup: 0.00000E+00 - MD steps: 4.08898E+02 + MD steps: 4.09125E+02 ============================ End of MD calculation =========================== CG processor 0 is finishing work. - Total wall clock time 408.921875000000 sec + Total wall clock time 409.210937500000 sec