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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
=================================== 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