Output file : 1L2Y_MREMD.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
340.000000000000 350.000000000000 360.000000000000
370.000000000000 380.000000000000 390.000000000000
400.000000000000
- mlist 4 4 4 4 4 4
- 4 4 4 4 4 4
- 4 4 4 4
- Total number of replicas 64
+ mlist 2 2 2 2 2 2
+ 2 2 2 2 2 2
+ 2 2 2 2
+ Total number of replicas 32
============================== End of REMD run setup =============================
Calling chainbuild
Calling REMD
- MREMD 64 time before 3.125000000000000E-002
+ MREMD 32 time before 1.562500000000000E-002
NREP= 16
- i2rep 1 1 1 1 2 2 2 2 3 3
- 3 3 4 4 4 4 5 5 5 5 6
- 6 6 6 7 7 7 7 8 8 8 8
- 9 9 9 9 10 10 10 10 11 11 11
- 11 12 12 12 12 13 13 13 13 14 14
- 14 14 15 15 15 15 16 16 16 16
+ i2rep 1 1 2 2 3 3 4 4 5 5
+ 6 6 7 7 8 8 9 9 10 10 11
+ 11 12 12 13 13 14 14 15 15 16 16
i2set 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1
- 1 1 1 1 1 1 1 1 1 1 1
- 1 1 1 1 1 1 1 1 1 1 1
- 1 1 1 1 1 1 1 1 1 1
i,j,il,il1,i_index(i,j,il,il1)
-ifirst 1 2 3 4
- nupa 1: 5 6 7 8
+ifirst 1 2
+ nupa 1: 3 4
ndowna 1:
- nupa 2: 5 6 7 8
+ nupa 2: 3 4
ndowna 2:
- nupa 3: 5 6 7 8
-ndowna 3:
- nupa 4: 5 6 7 8
-ndowna 4:
- nupa 5: 9 10 11 12
-ndowna 5: 1 2 3 4
- nupa 6: 9 10 11 12
-ndowna 6: 1 2 3 4
- nupa 7: 9 10 11 12
-ndowna 7: 1 2 3 4
- nupa 8: 9 10 11 12
-ndowna 8: 1 2 3 4
- nupa 9: 13 14 15 16
-ndowna 9: 5 6 7 8
- nupa 10: 13 14 15 16
-ndowna 10: 5 6 7 8
- nupa 11: 13 14 15 16
-ndowna 11: 5 6 7 8
- nupa 12: 13 14 15 16
-ndowna 12: 5 6 7 8
- nupa 13: 17 18 19 20
-ndowna 13: 9 10 11 12
- nupa 14: 17 18 19 20
-ndowna 14: 9 10 11 12
- nupa 15: 17 18 19 20
-ndowna 15: 9 10 11 12
- nupa 16: 17 18 19 20
-ndowna 16: 9 10 11 12
- nupa 17: 21 22 23 24
-ndowna 17: 13 14 15 16
- nupa 18: 21 22 23 24
-ndowna 18: 13 14 15 16
- nupa 19: 21 22 23 24
-ndowna 19: 13 14 15 16
- nupa 20: 21 22 23 24
-ndowna 20: 13 14 15 16
- nupa 21: 25 26 27 28
-ndowna 21: 17 18 19 20
- nupa 22: 25 26 27 28
-ndowna 22: 17 18 19 20
- nupa 23: 25 26 27 28
-ndowna 23: 17 18 19 20
- nupa 24: 25 26 27 28
-ndowna 24: 17 18 19 20
- nupa 25: 29 30 31 32
-ndowna 25: 21 22 23 24
- nupa 26: 29 30 31 32
-ndowna 26: 21 22 23 24
- nupa 27: 29 30 31 32
-ndowna 27: 21 22 23 24
- nupa 28: 29 30 31 32
-ndowna 28: 21 22 23 24
- nupa 29: 33 34 35 36
-ndowna 29: 25 26 27 28
- nupa 30: 33 34 35 36
-ndowna 30: 25 26 27 28
- nupa 31: 33 34 35 36
-ndowna 31: 25 26 27 28
- nupa 32: 33 34 35 36
-ndowna 32: 25 26 27 28
- nupa 33: 37 38 39 40
-ndowna 33: 29 30 31 32
- nupa 34: 37 38 39 40
-ndowna 34: 29 30 31 32
- nupa 35: 37 38 39 40
-ndowna 35: 29 30 31 32
- nupa 36: 37 38 39 40
-ndowna 36: 29 30 31 32
- nupa 37: 41 42 43 44
-ndowna 37: 33 34 35 36
- nupa 38: 41 42 43 44
-ndowna 38: 33 34 35 36
- nupa 39: 41 42 43 44
-ndowna 39: 33 34 35 36
- nupa 40: 41 42 43 44
-ndowna 40: 33 34 35 36
- nupa 41: 45 46 47 48
-ndowna 41: 37 38 39 40
- nupa 42: 45 46 47 48
-ndowna 42: 37 38 39 40
- nupa 43: 45 46 47 48
-ndowna 43: 37 38 39 40
- nupa 44: 45 46 47 48
-ndowna 44: 37 38 39 40
- nupa 45: 49 50 51 52
-ndowna 45: 41 42 43 44
- nupa 46: 49 50 51 52
-ndowna 46: 41 42 43 44
- nupa 47: 49 50 51 52
-ndowna 47: 41 42 43 44
- nupa 48: 49 50 51 52
-ndowna 48: 41 42 43 44
- nupa 49: 53 54 55 56
-ndowna 49: 45 46 47 48
- nupa 50: 53 54 55 56
-ndowna 50: 45 46 47 48
- nupa 51: 53 54 55 56
-ndowna 51: 45 46 47 48
- nupa 52: 53 54 55 56
-ndowna 52: 45 46 47 48
- nupa 53: 57 58 59 60
-ndowna 53: 49 50 51 52
- nupa 54: 57 58 59 60
-ndowna 54: 49 50 51 52
- nupa 55: 57 58 59 60
-ndowna 55: 49 50 51 52
- nupa 56: 57 58 59 60
-ndowna 56: 49 50 51 52
- nupa 57: 61 62 63 64
-ndowna 57: 53 54 55 56
- nupa 58: 61 62 63 64
-ndowna 58: 53 54 55 56
- nupa 59: 61 62 63 64
-ndowna 59: 53 54 55 56
- nupa 60: 61 62 63 64
-ndowna 60: 53 54 55 56
- nupa 61:
-ndowna 61: 57 58 59 60
- nupa 62:
-ndowna 62: 57 58 59 60
- nupa 63:
-ndowna 63: 57 58 59 60
- nupa 64:
-ndowna 64: 57 58 59 60
+ nupa 3: 5 6
+ndowna 3: 1 2
+ nupa 4: 5 6
+ndowna 4: 1 2
+ nupa 5: 7 8
+ndowna 5: 3 4
+ nupa 6: 7 8
+ndowna 6: 3 4
+ nupa 7: 9 10
+ndowna 7: 5 6
+ nupa 8: 9 10
+ndowna 8: 5 6
+ nupa 9: 11 12
+ndowna 9: 7 8
+ nupa 10: 11 12
+ndowna 10: 7 8
+ nupa 11: 13 14
+ndowna 11: 9 10
+ nupa 12: 13 14
+ndowna 12: 9 10
+ nupa 13: 15 16
+ndowna 13: 11 12
+ nupa 14: 15 16
+ndowna 14: 11 12
+ nupa 15: 17 18
+ndowna 15: 13 14
+ nupa 16: 17 18
+ndowna 16: 13 14
+ nupa 17: 19 20
+ndowna 17: 15 16
+ nupa 18: 19 20
+ndowna 18: 15 16
+ nupa 19: 21 22
+ndowna 19: 17 18
+ nupa 20: 21 22
+ndowna 20: 17 18
+ nupa 21: 23 24
+ndowna 21: 19 20
+ nupa 22: 23 24
+ndowna 22: 19 20
+ nupa 23: 25 26
+ndowna 23: 21 22
+ nupa 24: 25 26
+ndowna 24: 21 22
+ nupa 25: 27 28
+ndowna 25: 23 24
+ nupa 26: 27 28
+ndowna 26: 23 24
+ nupa 27: 29 30
+ndowna 27: 25 26
+ nupa 28: 29 30
+ndowna 28: 25 26
+ nupa 29: 31 32
+ndowna 29: 27 28
+ nupa 30: 31 32
+ndowna 30: 27 28
+ nupa 31:
+ndowna 31: 29 30
+ nupa 32:
+ndowna 32: 29 30
REMD Temperature: 250.00000
====================MD calculation start====================
Initial velocities randomly generated
maximum acceleration 4.85077E+00
- Setup time 4.687500000000000E-002
+ Setup time 1.953125000000000E-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
Velocities reset to random values, time 17999.80
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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 40.4296875000000 0.000000000000000E+000
- REMD writing rst time= 0.000000000000000E+000
- REMD writing traj time= 7.812500000000000E-003
+ REMD gather times= 40.6640625000000 0.000000000000000E+000
+ REMD writing rst time= 3.906250000000000E-003
+ REMD writing traj time= 3.906250000000000E-003
NREP 16
-ACC 1 250.00000 0.50000 4
-ACC 2 260.00000 0.75000 4
-ACC 3 270.00000 0.25000 4
-ACC 4 280.00000 0.50000 4
-ACC 5 290.00000 0.75000 4
-ACC 6 300.00000 1.00000 4
-ACC 7 310.00000 0.50000 4
-ACC 8 320.00000 0.75000 4
-ACC 9 330.00000 0.25000 4
-ACC 10 340.00000 1.00000 4
-ACC 11 350.00000 0.25000 4
-ACC 12 360.00000 1.00000 4
-ACC 13 370.00000 1.00000 4
-ACC 14 380.00000 0.75000 4
-ACC 15 390.00000 1.00000 4
+ACC 1 250.00000 1.00000 2
+ACC 2 260.00000 0.50000 2
+ACC 3 270.00000 1.00000 2
+ACC 4 280.00000 1.00000 2
+ACC 5 290.00000 0.00000 2
+ACC 6 300.00000 1.00000 2
+ACC 7 310.00000 1.00000 2
+ACC 8 320.00000 0.00000 2
+ACC 9 330.00000 0.50000 2
+ACC 10 340.00000 0.50000 2
+ACC 11 350.00000 0.50000 2
+ACC 12 360.00000 0.50000 2
+ACC 13 370.00000 1.00000 2
+ACC 14 380.00000 1.00000 2
+ACC 15 390.00000 0.50000 2
REMD scatter time= 0.000000000000000E+000
REMD exchange time= 7.812500000000000E-003
Velocities reset to random values, time 21999.80
Velocities reset to random values, time 37999.80
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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 80.9257812500000 0.000000000000000E+000
+ REMD gather times= 81.3828125000000 0.000000000000000E+000
REMD writing rst time= 3.906250000000000E-003
REMD writing traj time= 3.906250000000000E-003
NREP 16
-ACC 1 250.00000 0.37500 8
-ACC 2 260.00000 0.87500 8
-ACC 3 270.00000 0.50000 8
-ACC 4 280.00000 0.62500 8
-ACC 5 290.00000 0.62500 8
-ACC 6 300.00000 0.87500 8
-ACC 7 310.00000 0.62500 8
-ACC 8 320.00000 0.62500 8
-ACC 9 330.00000 0.12500 8
-ACC 10 340.00000 0.87500 8
-ACC 11 350.00000 0.50000 8
-ACC 12 360.00000 0.87500 8
-ACC 13 370.00000 1.00000 8
-ACC 14 380.00000 0.87500 8
-ACC 15 390.00000 0.62500 8
+ACC 1 250.00000 1.00000 4
+ACC 2 260.00000 0.25000 4
+ACC 3 270.00000 0.75000 4
+ACC 4 280.00000 1.00000 4
+ACC 5 290.00000 0.25000 4
+ACC 6 300.00000 0.50000 4
+ACC 7 310.00000 0.75000 4
+ACC 8 320.00000 0.50000 4
+ACC 9 330.00000 0.75000 4
+ACC 10 340.00000 0.50000 4
+ACC 11 350.00000 0.75000 4
+ACC 12 360.00000 0.50000 4
+ACC 13 370.00000 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
Velocities reset to random values, time 41999.80
Velocities reset to random values, time 43999.80
Velocities reset to random values, time 45999.80
- acceleration/energy drift too large 3.69012038618327
- 19.9742323084751 split increased to 2 itime 232496
- itsplit 1
Velocities reset to random values, time 47999.80
Velocities reset to random values, time 49999.80
Velocities reset to random values, time 51999.80
Velocities reset to random values, time 57999.80
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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 121.515625000000 0.000000000000000E+000
- REMD writing rst time= 0.000000000000000E+000
+ REMD gather times= 122.378906250000 0.000000000000000E+000
+ REMD writing rst time= 3.906250000000000E-003
REMD writing traj time= 3.906250000000000E-003
NREP 16
-ACC 1 250.00000 0.41667 12
-ACC 2 260.00000 0.75000 12
-ACC 3 270.00000 0.58333 12
-ACC 4 280.00000 0.50000 12
-ACC 5 290.00000 0.58333 12
-ACC 6 300.00000 0.83333 12
-ACC 7 310.00000 0.58333 12
-ACC 8 320.00000 0.66667 12
-ACC 9 330.00000 0.33333 12
-ACC 10 340.00000 0.91667 12
-ACC 11 350.00000 0.41667 12
-ACC 12 360.00000 0.83333 12
-ACC 13 370.00000 1.00000 12
-ACC 14 380.00000 0.91667 12
-ACC 15 390.00000 0.66667 12
+ACC 1 250.00000 1.00000 6
+ACC 2 260.00000 0.33333 6
+ACC 3 270.00000 0.83333 6
+ACC 4 280.00000 0.83333 6
+ACC 5 290.00000 0.33333 6
+ACC 6 300.00000 0.50000 6
+ACC 7 310.00000 0.66667 6
+ACC 8 320.00000 0.50000 6
+ACC 9 330.00000 0.66667 6
+ACC 10 340.00000 0.66667 6
+ACC 11 350.00000 0.83333 6
+ACC 12 360.00000 0.66667 6
+ACC 13 370.00000 0.66667 6
+ACC 14 380.00000 1.00000 6
+ACC 15 390.00000 0.66667 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 61999.80
Velocities reset to random values, time 63999.80
Velocities reset to random values, time 65999.80
Velocities reset to random values, time 77999.80
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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 162.203125000000 0.000000000000000E+000
+ REMD gather times= 163.156250000000 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 0.43750 16
-ACC 2 260.00000 0.62500 16
-ACC 3 270.00000 0.50000 16
-ACC 4 280.00000 0.43750 16
-ACC 5 290.00000 0.62500 16
-ACC 6 300.00000 0.75000 16
-ACC 7 310.00000 0.62500 16
-ACC 8 320.00000 0.56250 16
-ACC 9 330.00000 0.50000 16
-ACC 10 340.00000 0.75000 16
-ACC 11 350.00000 0.50000 16
-ACC 12 360.00000 0.87500 16
-ACC 13 370.00000 1.00000 16
-ACC 14 380.00000 0.87500 16
-ACC 15 390.00000 0.68750 16
+ACC 1 250.00000 0.87500 8
+ACC 2 260.00000 0.37500 8
+ACC 3 270.00000 0.75000 8
+ACC 4 280.00000 0.75000 8
+ACC 5 290.00000 0.50000 8
+ACC 6 300.00000 0.62500 8
+ACC 7 310.00000 0.62500 8
+ACC 8 320.00000 0.62500 8
+ACC 9 330.00000 0.62500 8
+ACC 10 340.00000 0.75000 8
+ACC 11 350.00000 0.75000 8
+ACC 12 360.00000 0.62500 8
+ACC 13 370.00000 0.75000 8
+ACC 14 380.00000 0.87500 8
+ACC 15 390.00000 0.75000 8
REMD scatter time= 0.000000000000000E+000
REMD exchange time= 7.812500000000000E-003
Velocities reset to random values, time 81999.80
Velocities reset to random values, time 97999.80
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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 202.804687500000 0.000000000000000E+000
- REMD writing rst time= 0.000000000000000E+000
+ REMD gather times= 203.988281250000 0.000000000000000E+000
+ REMD writing rst time= 3.906250000000000E-003
REMD writing traj time= 3.906250000000000E-003
NREP 16
-ACC 1 250.00000 0.50000 20
-ACC 2 260.00000 0.65000 20
-ACC 3 270.00000 0.40000 20
-ACC 4 280.00000 0.50000 20
-ACC 5 290.00000 0.70000 20
-ACC 6 300.00000 0.70000 20
-ACC 7 310.00000 0.60000 20
-ACC 8 320.00000 0.60000 20
-ACC 9 330.00000 0.40000 20
-ACC 10 340.00000 0.70000 20
-ACC 11 350.00000 0.50000 20
-ACC 12 360.00000 0.90000 20
-ACC 13 370.00000 0.95000 20
-ACC 14 380.00000 0.90000 20
-ACC 15 390.00000 0.70000 20
+ACC 1 250.00000 0.70000 10
+ACC 2 260.00000 0.50000 10
+ACC 3 270.00000 0.60000 10
+ACC 4 280.00000 0.80000 10
+ACC 5 290.00000 0.60000 10
+ACC 6 300.00000 0.60000 10
+ACC 7 310.00000 0.70000 10
+ACC 8 320.00000 0.50000 10
+ACC 9 330.00000 0.60000 10
+ACC 10 340.00000 0.80000 10
+ACC 11 350.00000 0.70000 10
+ACC 12 360.00000 0.70000 10
+ACC 13 370.00000 0.80000 10
+ACC 14 380.00000 0.90000 10
+ACC 15 390.00000 0.80000 10
REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 3.906250000000000E-003
+ REMD exchange time= 7.812500000000000E-003
Velocities reset to random values, time 101999.80
Velocities reset to random values, time 103999.80
Velocities reset to random values, time 105999.80
Velocities reset to random values, time 117999.80
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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 243.441406250000 0.000000000000000E+000
+ REMD gather times= 244.695312500000 0.000000000000000E+000
REMD writing rst time= 3.906250000000000E-003
REMD writing traj time= 3.906250000000000E-003
NREP 16
-ACC 1 250.00000 0.54167 24
-ACC 2 260.00000 0.66667 24
-ACC 3 270.00000 0.41667 24
-ACC 4 280.00000 0.45833 24
-ACC 5 290.00000 0.62500 24
-ACC 6 300.00000 0.70833 24
-ACC 7 310.00000 0.62500 24
-ACC 8 320.00000 0.58333 24
-ACC 9 330.00000 0.50000 24
-ACC 10 340.00000 0.66667 24
-ACC 11 350.00000 0.58333 24
-ACC 12 360.00000 0.91667 24
-ACC 13 370.00000 0.95833 24
-ACC 14 380.00000 0.83333 24
-ACC 15 390.00000 0.75000 24
+ACC 1 250.00000 0.75000 12
+ACC 2 260.00000 0.41667 12
+ACC 3 270.00000 0.66667 12
+ACC 4 280.00000 0.75000 12
+ACC 5 290.00000 0.66667 12
+ACC 6 300.00000 0.58333 12
+ACC 7 310.00000 0.75000 12
+ACC 8 320.00000 0.50000 12
+ACC 9 330.00000 0.50000 12
+ACC 10 340.00000 0.66667 12
+ACC 11 350.00000 0.75000 12
+ACC 12 360.00000 0.66667 12
+ACC 13 370.00000 0.83333 12
+ACC 14 380.00000 0.91667 12
+ACC 15 390.00000 0.83333 12
REMD scatter time= 0.000000000000000E+000
REMD exchange time= 7.812500000000000E-003
Velocities reset to random values, time 121999.80
Velocities reset to random values, time 137999.80
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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 284.132812500000 0.000000000000000E+000
+ REMD gather times= 285.851562500000 0.000000000000000E+000
REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 3.906250000000000E-003
+ REMD writing traj time= 7.812500000000000E-003
NREP 16
-ACC 1 250.00000 0.53571 28
-ACC 2 260.00000 0.64286 28
-ACC 3 270.00000 0.46429 28
-ACC 4 280.00000 0.42857 28
-ACC 5 290.00000 0.57143 28
-ACC 6 300.00000 0.64286 28
-ACC 7 310.00000 0.64286 28
-ACC 8 320.00000 0.57143 28
-ACC 9 330.00000 0.53571 28
-ACC 10 340.00000 0.67857 28
-ACC 11 350.00000 0.57143 28
-ACC 12 360.00000 0.92857 28
-ACC 13 370.00000 0.96429 28
-ACC 14 380.00000 0.85714 28
-ACC 15 390.00000 0.71429 28
+ACC 1 250.00000 0.78571 14
+ACC 2 260.00000 0.50000 14
+ACC 3 270.00000 0.64286 14
+ACC 4 280.00000 0.71429 14
+ACC 5 290.00000 0.71429 14
+ACC 6 300.00000 0.57143 14
+ACC 7 310.00000 0.71429 14
+ACC 8 320.00000 0.50000 14
+ACC 9 330.00000 0.50000 14
+ACC 10 340.00000 0.64286 14
+ACC 11 350.00000 0.78571 14
+ACC 12 360.00000 0.64286 14
+ACC 13 370.00000 0.85714 14
+ACC 14 380.00000 0.92857 14
+ACC 15 390.00000 0.71429 14
REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 7.812500000000000E-003
+ REMD exchange time= 1.171875000000000E-002
Velocities reset to random values, time 141999.80
Velocities reset to random values, time 143999.80
Velocities reset to random values, time 145999.80
Velocities reset to random values, time 157999.80
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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 324.800781250000 0.000000000000000E+000
+ REMD gather times= 328.003906250000 0.000000000000000E+000
REMD writing rst time= 3.906250000000000E-003
REMD writing traj time= 3.906250000000000E-003
NREP 16
-ACC 1 250.00000 0.50000 32
-ACC 2 260.00000 0.56250 32
-ACC 3 270.00000 0.40625 32
-ACC 4 280.00000 0.46875 32
-ACC 5 290.00000 0.53125 32
-ACC 6 300.00000 0.62500 32
-ACC 7 310.00000 0.62500 32
-ACC 8 320.00000 0.59375 32
-ACC 9 330.00000 0.50000 32
-ACC 10 340.00000 0.65625 32
-ACC 11 350.00000 0.62500 32
-ACC 12 360.00000 0.90625 32
-ACC 13 370.00000 0.96875 32
-ACC 14 380.00000 0.81250 32
-ACC 15 390.00000 0.75000 32
+ACC 1 250.00000 0.81250 16
+ACC 2 260.00000 0.43750 16
+ACC 3 270.00000 0.68750 16
+ACC 4 280.00000 0.75000 16
+ACC 5 290.00000 0.62500 16
+ACC 6 300.00000 0.62500 16
+ACC 7 310.00000 0.62500 16
+ACC 8 320.00000 0.56250 16
+ACC 9 330.00000 0.43750 16
+ACC 10 340.00000 0.68750 16
+ACC 11 350.00000 0.75000 16
+ACC 12 360.00000 0.68750 16
+ACC 13 370.00000 0.87500 16
+ACC 14 380.00000 0.93750 16
+ACC 15 390.00000 0.75000 16
REMD scatter time= 0.000000000000000E+000
REMD exchange time= 7.812500000000000E-003
Velocities reset to random values, time 161999.80
Velocities reset to random values, time 177999.80
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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 365.562500000000 0.000000000000000E+000
+ REMD gather times= 368.871093750000 0.000000000000000E+000
REMD writing rst time= 3.906250000000000E-003
REMD writing traj time= 3.906250000000000E-003
NREP 16
-ACC 1 250.00000 0.47222 36
-ACC 2 260.00000 0.58333 36
-ACC 3 270.00000 0.41667 36
-ACC 4 280.00000 0.50000 36
-ACC 5 290.00000 0.55556 36
-ACC 6 300.00000 0.61111 36
-ACC 7 310.00000 0.55556 36
-ACC 8 320.00000 0.63889 36
-ACC 9 330.00000 0.50000 36
-ACC 10 340.00000 0.66667 36
-ACC 11 350.00000 0.61111 36
-ACC 12 360.00000 0.91667 36
-ACC 13 370.00000 0.91667 36
-ACC 14 380.00000 0.80556 36
-ACC 15 390.00000 0.75000 36
+ACC 1 250.00000 0.77778 18
+ACC 2 260.00000 0.38889 18
+ACC 3 270.00000 0.66667 18
+ACC 4 280.00000 0.66667 18
+ACC 5 290.00000 0.55556 18
+ACC 6 300.00000 0.61111 18
+ACC 7 310.00000 0.61111 18
+ACC 8 320.00000 0.61111 18
+ACC 9 330.00000 0.38889 18
+ACC 10 340.00000 0.72222 18
+ACC 11 350.00000 0.72222 18
+ACC 12 360.00000 0.72222 18
+ACC 13 370.00000 0.83333 18
+ACC 14 380.00000 0.88889 18
+ACC 15 390.00000 0.77778 18
REMD scatter time= 0.000000000000000E+000
REMD exchange time= 7.812500000000000E-003
Velocities reset to random values, time 181999.80
Velocities reset to random values, time 197999.80
Velocities reset to random values, time 199999.80
REMD synchro at 1000000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
writing restart at the end of run
=================================== Timing ===================================
- MD calculations setup: 1.56250E-02
- Energy & gradient evaluation: 3.67648E+02
+ MD calculations setup: 3.90625E-03
+ Energy & gradient evaluation: 3.71664E+02
Stochastic MD setup: 0.00000E+00
Stochastic MD step setup: 0.00000E+00
- MD steps: 4.06250E+02
+ MD steps: 4.10406E+02
============================ End of MD calculation ===========================
CG processor 0 is finishing work.
- Total wall clock time 406.296875000000 sec
+ Total wall clock time 410.425781250000 sec
projects / unres.git / blobdiff