X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2FREMD%2FNose-Hoover%2Fff_1l2y%2F1L2Y_REMD.out_GB000;fp=examples%2Funres%2Fnew%2FREMD%2FNose-Hoover%2Fff_1l2y%2F1L2Y_REMD.out_GB000;h=88e686af32e5a73c1283cdd63440bbff744cb1fb;hb=39bffec2e960cdaa362c075425c0aa94bbd673c9;hp=152bc32f894c5173f6570e1dd2a1e284c73df559;hpb=036e8e1e671a1293c1f636d9246e3dfd74f38ec1;p=unres.git diff --git a/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/1L2Y_REMD.out_GB000 b/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/1L2Y_REMD.out_GB000 index 152bc32..88e686a 100644 --- a/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/1L2Y_REMD.out_GB000 +++ b/examples/unres/new/REMD/Nose-Hoover/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 1.953125000000000E-002 NREP= 16 i2rep 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 @@ -460,13 +460,13 @@ Initial: maximum acceleration 4.85077E+00 - Setup time 1.953125000000000E-002 + Setup time 2.343750000000000E-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= 40.8437500000000 0.000000000000000E+000 + REMD gather times= 40.7187500000000 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 0.00000 1 ACC 2 260.00000 0.00000 1 @@ -484,11 +484,11 @@ ACC 13 370.00000 1.00000 1 ACC 14 380.00000 1.00000 1 ACC 15 390.00000 1.00000 1 REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 7.812500000000000E-003 + REMD exchange time= 3.906250000000000E-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= 81.8085937500000 0.000000000000000E+000 + REMD gather times= 81.8632812500000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 3.906250000000000E-003 NREP 16 @@ -512,9 +512,9 @@ ACC 15 390.00000 1.00000 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= 123.050781250000 0.000000000000000E+000 + REMD gather times= 123.097656250000 0.000000000000000E+000 REMD writing rst time= 0.000000000000000E+000 - REMD writing traj time= 7.812500000000000E-003 + REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.00000 3 ACC 2 260.00000 0.66667 3 @@ -532,13 +532,13 @@ ACC 13 370.00000 1.00000 3 ACC 14 380.00000 1.00000 3 ACC 15 390.00000 0.66667 3 REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 7.812500000000000E-003 + REMD exchange time= 3.906250000000000E-003 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= 167.738281250000 0.000000000000000E+000 - REMD writing rst time= 3.906250000000000E-003 - REMD writing traj time= 0.000000000000000E+000 + REMD gather times= 164.328125000000 0.000000000000000E+000 + REMD writing rst time= 0.000000000000000E+000 + REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.25000 4 ACC 2 260.00000 0.50000 4 @@ -560,7 +560,7 @@ ACC 15 390.00000 0.75000 4 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= 208.859375000000 0.000000000000000E+000 + REMD gather times= 205.671875000000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 3.906250000000000E-003 NREP 16 @@ -584,9 +584,9 @@ ACC 15 390.00000 0.60000 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= 250.097656250000 0.000000000000000E+000 - REMD writing rst time= 3.906250000000000E-003 - REMD writing traj time= 3.906250000000000E-003 + REMD gather times= 246.761718750000 0.000000000000000E+000 + REMD writing rst time= 7.812500000000000E-003 + REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.16667 6 ACC 2 260.00000 0.66667 6 @@ -608,9 +608,9 @@ ACC 15 390.00000 0.66667 6 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= 291.156250000000 0.000000000000000E+000 - REMD writing rst time= 3.906250000000000E-003 - REMD writing traj time= 0.000000000000000E+000 + REMD gather times= 287.773437500000 0.000000000000000E+000 + REMD writing rst time= 0.000000000000000E+000 + REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.28571 7 ACC 2 260.00000 0.71429 7 @@ -632,8 +632,8 @@ ACC 15 390.00000 0.71429 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= 332.488281250000 0.000000000000000E+000 - REMD writing rst time= 0.000000000000000E+000 + REMD gather times= 328.542968750000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.25000 8 @@ -652,11 +652,11 @@ ACC 13 370.00000 1.00000 8 ACC 14 380.00000 0.87500 8 ACC 15 390.00000 0.62500 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= 373.636718750000 0.000000000000000E+000 + REMD gather times= 369.570312500000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 3.906250000000000E-003 NREP 16 @@ -686,12 +686,12 @@ ACC 15 390.00000 0.66667 9 =================================== Timing =================================== MD calculations setup: 3.90625E-03 - Energy & gradient evaluation: 3.79074E+02 + Energy & gradient evaluation: 3.74051E+02 Stochastic MD setup: 0.00000E+00 Stochastic MD step setup: 0.00000E+00 - MD steps: 4.14688E+02 + MD steps: 4.10902E+02 ============================ End of MD calculation =========================== CG processor 0 is finishing work. - Total wall clock time 414.710937500000 sec + Total wall clock time 410.925781250000 sec