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