+++ /dev/null
---------------------------------------------------------------------------------
- FILE ASSIGNMENT
---------------------------------------------------------------------------------
- Input file : 1L2Y_MREMD.inp
- Output file : 1L2Y_MREMD.out_GB000
-
- Sidechain potential file :
- /users/czarek/UNRES/export_v3/PARAM/scinter_GB.parm
- SCp potential file : /users/czarek/UNRES/export_v3/PARAM/scp.parm
- Electrostatic potential file :
- /users/czarek/UNRES/export_v3/PARAM/electr_631Gdp.parm
- Cumulant coefficient file :
- /users/czarek/UNRES/export_v3/PARAM/fourier_opt.parm.1igd_hc_iter3_3
- Torsional parameter file :
- /users/czarek/UNRES/export_v3/PARAM/torsion_631Gdp.parm
- Double torsional parameter file :
- /users/czarek/UNRES/export_v3/PARAM/torsion_double_631Gdp.parm
- SCCOR parameter file : /users/czarek/UNRES/export_v3/PARAM/rotcorr_AM1.parm
- Bond & inertia constant file : /users/czarek/UNRES/export_v3/PARAM/bond.parm
- Bending parameter file :
- /users/czarek/UNRES/export_v3/PARAM/thetaml.5parm
- Rotamer parameter file :
- /users/czarek/UNRES/export_v3/PARAM/scgauss.parm
- Threading database :
- /users/czarek/UNRES/export_v3/PARAM/patterns.cart
---------------------------------------------------------------------------------
-********************************************************************************
-United-residue force field calculation - parallel job.
-********************************************************************************
- ### LAST MODIFIED 04/08/11 11:00AM by czarek
- ++++ Compile info ++++
- Version 2.5 build 36
- compiled Thu Dec 1 05:12:23 2011
- compiled by czarek@matrix.chem.cornell.edu
- OS name: Linux
- OS release: 2.6.34.8-68.fc13.x86_64
- OS version: #1 SMP Thu Feb 17 15:03:58 UTC 2011
- flags:
- CPPFLAGS = -DCRYST_BOND -DCRYST_THETA -DCRYST_S...
- INSTALL_DIR = /users/software/mpich-1.2.7p1_int...
- FC= ifort
- OPT = -O3 -ip -w
- FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
- FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...
- FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include
- FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...
- BIN = ../bin/unres_120111_mpich1_oldparm.exe
- LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...
- ARCH = LINUX
- PP = /lib/cpp -P
- object = unres.o arcos.o cartprint.o chainbuild...
- ++++ End of compile info ++++
-
-Potential is GB , exponents are 6 12
-
-Disulfide bridge parameters:
-S-S bridge energy: -5.50
-d0cm: 3.78 akcm: 15.10
-akth: 11.00 akct: 12.00
-v1ss: -1.08 v2ss: 7.61 v3ss: 13.70
- MPI: node= 0 iseed= -3059742
- ran_num 0.273754117333397
-RMSDBC = 3.0
-RMSDBC1 = 0.5
-RMSDBC1MAX = 1.5
-DRMS = 0.1
-RMSDBCM = 3.0
-Time limit (min): 960.0
- RESCALE_MODE 2
-Library routine used to diagonalize matrices.
-
-=========================== Parameters of the MD run ===========================
-
-The units are:
-positions: angstrom, time: 48.9 fs
-velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2
-energy: kcal/mol, temperature: K
-
- Number of time steps: 1000000
- Initial time step of numerical integration: 0.20000 natural units
- 9.78000 fs
-A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps.
-Short-range force cutoff 2.00 lambda 0.30
-Maximum acceleration threshold to reduce the time step/increase split number: 10.00000
-Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000
- Maximum velocity threshold to reduce velocities: 20.00000
- Frequency of property output: 10000
- Frequency of coordinate output: 10000
-Berendsen bath calculation
- Temperature: 300.00000
- Coupling constant (tau): 1.00000
-Momenta will be reset at zero every 1000 steps
-Velocities will be reset at random every 10000 steps
-
-============================== End of MD run setup =============================
-
- REMD setup
- NREP= 16
- NSTEX= 100000
- SYNC= T
- NSYN= 100000
- TRAJCACHE= 1
- tlist 250.000000000000 260.000000000000 270.000000000000
- 280.000000000000 290.000000000000 300.000000000000
- 310.000000000000 320.000000000000 330.000000000000
- 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
-
-============================== End of REMD run setup =============================
-
-
-Energy-term weights (unscaled):
-
-WSCC= 1.352790 (SC-SC)
-WSCP= 1.593040 (SC-p)
-WELEC= 0.715340 (p-p electr)
-WVDWPP= 0.113710 (p-p VDW)
-WBOND= 1.000000 (stretching)
-WANG= 1.138730 (bending)
-WSCLOC= 0.162580 (SC local)
-WTOR= 1.985990 (torsional)
-WTORD= 1.570690 (double torsional)
-WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
-WEL_LOC= 0.160360 (multi-body 3-rd order)
-WCORR4= 0.428870 (multi-body 4th order)
-WCORR5= 0.000000 (multi-body 5th order)
-WCORR6= 0.000000 (multi-body 6th order)
-WSCCOR= 0.000000 (back-scloc correlation)
-WTURN3= 1.687220 (turns, 3rd order)
-WTURN4= 0.662300 (turns, 4th order)
-WTURN6= 0.000000 (turns, 6th order)
-
-Hydrogen-bonding correlation between contact pairs of peptide groups
-
-Scaling factor of 1,4 SC-p interactions: 0.400
-General scaling factor of SC-p interactions: 1.000
-
-Energy-term weights (scaled):
-
-WSCC= 1.352790 (SC-SC)
-WSCP= 1.593040 (SC-p)
-WELEC= 0.715340 (p-p electr)
-WVDWPP= 0.113710 (p-p VDW)
-WBOND= 1.000000 (stretching)
-WANG= 1.138730 (bending)
-WSCLOC= 0.162580 (SC local)
-WTOR= 1.985990 (torsional)
-WTORD= 1.570690 (double torsional)
-WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
-WEL_LOC= 0.160360 (multi-body 3-rd order)
-WCORR4= 0.428870 (multi-body 4th order)
-WCORR5= 0.000000 (multi-body 5th order)
-WCORR6= 0.000000 (multi-body 6th order)
-WSCCOR= 0.000000 (back-scloc correlatkion)
-WTURN3= 1.687220 (turns, 3rd order)
-WTURN4= 0.662300 (turns, 4th order)
-WTURN6= 0.000000 (turns, 6th order)
- Reference temperature for weights calculation: 300.000000000000
- Parameters of the SS-bond potential:
- D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
- 11.0000000000000 AKCT 12.0000000000000
- V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
- 13.7000000000000
- EBR -5.50000000000000
-PDB data will be read from file ../../1L2Y.pdb
- Nres: 21
-Backbone and SC coordinates as read from the PDB
- 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051
- 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437
- 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850
- 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797
- 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074
- 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853
- 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450
- 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799
- 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146
- 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676
- 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593
- 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723
- 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058
- 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675
- 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546
- 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870
- 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986
- 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688
- 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856
- 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430
- 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488
- 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754
-nsup= 20 nstart_sup= 2
- ITEL
- 1 21 0
- 2 14 1
- 3 5 1
- 4 8 1
- 5 4 1
- 6 13 1
- 7 7 1
- 8 5 1
- 9 19 1
- 10 16 1
- 11 10 1
- 12 10 2
- 13 20 1
- 14 12 1
- 15 12 1
- 16 10 1
- 17 18 2
- 18 20 2
- 19 20 2
- 20 20 1
- 21 12 0
- ns= 0 iss:
-Boundaries in phi angle sampling:
-D 1 -180.0 180.0
-ASN 2 -180.0 180.0
-LEU 3 -180.0 180.0
-TYR 4 -180.0 180.0
-ILE 5 -180.0 180.0
-GLN 6 -180.0 180.0
-TRP 7 -180.0 180.0
-LEU 8 -180.0 180.0
-LYS 9 -180.0 180.0
-ASP 10 -180.0 180.0
-GLY 11 -180.0 180.0
-GLY 12 -180.0 180.0
-PRO 13 -180.0 180.0
-SER 14 -180.0 180.0
-SER 15 -180.0 180.0
-GLY 16 -180.0 180.0
-ARG 17 -180.0 180.0
-PRO 18 -180.0 180.0
-PRO 19 -180.0 180.0
-PRO 20 -180.0 180.0
-SER 21 -180.0 180.0
-D 22 -180.0 180.0
-nsup= 20
- nsup= 20 nstart_sup= 2 nstart_seq= 2
- NZ_START= 2 NZ_END= 21
- IZ_SC= 0
- Contact order: 0.308441558441558
- Shifting contacts: 2 2
- 1 ILE 5 ASN 2
- 2 TRP 7 TYR 4
- 3 LEU 8 TYR 4
- 4 LEU 8 ILE 5
- 5 LYS 9 GLN 6
- 6 GLY 12 TRP 7
- 7 GLY 12 LEU 8
- 8 SER 14 GLY 11
- 9 SER 15 ASP 10
- 10 SER 15 GLY 11
- 11 PRO 19 TRP 7
- 12 PRO 20 LEU 3
- 13 PRO 20 TYR 4
- 14 PRO 20 TRP 7
-Extended chain initial geometry.
-
-Geometry of the virtual chain.
- Res d Theta Gamma Dsc Alpha Beta
-D 1 0.000 0.000 0.000 0.000 0.000 0.000
-ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
-LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
-TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
-ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
-GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
-TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
-LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
-LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
-ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
-GLY 11 3.800 90.000 180.000 0.000 110.000 -120.000
-GLY 12 3.800 90.000 180.000 0.000 110.000 -120.000
-PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
-SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
-SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
-GLY 16 3.800 90.000 180.000 0.000 110.000 -120.000
-ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
-PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
-PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
-PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
-SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
-D 22 3.800 90.000 180.000 0.000 0.000 0.000
-
-
-********************************************************************************
- Processor 0: end reading molecular data.
-********************************************************************************
-
-
-Replica exchange molecular dynamics (REMD) calculation.
-
-********************************************************************************
-
- Calling chainbuild
- Calling REMD
- MREMD 64 time before 0.558593750000000
- 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
- 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
-ndowna 1:
- nupa 2: 5 6 7 8
-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
- REMD Temperature: 250.00000
-====================MD calculation start====================
- Initial velocities randomly generated
- Initial velocities
- 0 0.12886 0.05495 0.00594 0.00000 0.00000 0.00000
- 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
- 2 -0.15678 -0.01140 -0.13996 -0.01907 -0.05287 -0.09020
- 3 0.13945 0.00982 0.14258 -0.00794 -0.01506 0.13649
- 4 0.08867 0.20048 -0.00070 -0.12014 0.00095 -0.12042
- 5 -0.26468 -0.26163 -0.04016 -0.18982 -0.08866 0.05577
- 6 0.02379 -0.08578 0.00111 0.01956 0.02164 0.06186
- 7 0.12819 0.09785 0.10098 0.02754 0.11147 0.13591
- 8 -0.14509 0.04829 -0.04514 -0.08097 -0.05546 0.05046
- 9 0.00076 -0.06136 -0.11724 0.10533 -0.04728 -0.13041
- 10 0.26677 -0.07152 0.11926 0.06679 0.00076 0.10353
- 11 -0.37573 0.13788 -0.01625 0.00000 0.00000 0.00000
- 12 0.25693 -0.01210 0.07525 0.00000 0.00000 0.00000
- 13 -0.30693 0.08532 -0.09866 -0.02731 0.02783 -0.12092
- 14 0.37412 0.00837 -0.02785 0.22008 -0.17506 -0.02567
- 15 -0.12997 -0.03897 0.10342 -0.05840 -0.13283 -0.09576
- 16 -0.10187 -0.01487 0.01414 0.00000 0.00000 0.00000
- 17 0.07953 -0.04324 0.04216 0.02274 -0.12698 -0.03734
- 18 -0.15697 -0.13183 -0.12179 0.12163 -0.01552 -0.05818
- 19 0.12232 0.08896 -0.00534 0.01069 0.09294 -0.02183
- 20 -0.07573 -0.15222 0.15039 0.06752 -0.08884 -0.20281
- 21 0.00000 0.00000 0.00000 0.05227 0.09999 -0.05798
- 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
- Calling the zero-angular momentum subroutine
- vcm right after adjustment:
- -1.398625787343875E-017 -2.031580523222126E-017 -5.717010517610002E-018
-
-
- alpha-carbon coordinates centroid coordinates
- X Y Z X Y Z
-D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-ASN( 2) 3.80000 0.00000 0.00000 3.64779 0.96674 1.37044
-LEU( 3) 3.80000 -3.80000 0.00000 2.68687 -3.62474 -1.57795
-TYR( 4) 7.60000 -3.80000 0.00000 7.37548 -2.37399 2.02147
-ILE( 5) 7.60000 -7.60000 0.00000 6.58044 -7.43947 -1.44530
-GLN( 6) 11.40000 -7.60000 0.00000 11.19753 -6.31407 1.82291
-TRP( 7) 11.40000 -11.40000 0.00000 9.90453 -11.16454 -2.11994
-LEU( 8) 15.20000 -11.40000 0.00000 15.02474 -10.28687 1.57795
-LYS( 9) 15.20000 -15.20000 0.00000 13.74127 -14.97033 -2.06786
-ASP( 10) 19.00000 -15.20000 0.00000 18.84553 -14.21890 1.39078
-GLY( 11) 19.00000 -19.00000 0.00000 19.00000 -19.00000 0.00000
-GLY( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000
-PRO( 13) 22.80000 -22.80000 0.00000 22.02787 -22.67843 -1.09456
-SER( 14) 26.60000 -22.80000 0.00000 26.49606 -22.13981 0.93587
-SER( 15) 26.60000 -26.60000 0.00000 25.93981 -26.49606 -0.93587
-GLY( 16) 30.40000 -26.60000 0.00000 30.40000 -26.60000 0.00000
-ARG( 17) 30.40000 -30.40000 0.00000 28.66629 -30.12703 -2.45767
-PRO( 18) 34.20000 -30.40000 0.00000 34.07843 -29.62787 1.09456
-PRO( 19) 34.20000 -34.20000 0.00000 33.42787 -34.07843 -1.09456
-PRO( 20) 38.00000 -34.20000 0.00000 37.87843 -33.42787 1.09456
-SER( 21) 38.00000 -38.00000 0.00000 37.33981 -37.89606 -0.93587
-D ( 22) 41.80000 -38.00000 0.00000 41.80000 -38.00000 0.00000
-
-Geometry of the virtual chain.
- Res d Theta Gamma Dsc Alpha Beta
-D 1 0.000 0.000 0.000 0.000 0.000 0.000
-ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
-LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
-TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
-ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
-GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
-TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
-LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
-LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
-ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
-GLY 11 3.800 90.000 180.000 0.000 180.000 180.000
-GLY 12 3.800 90.000 180.000 0.000 180.000 180.000
-PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
-SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
-SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
-GLY 16 3.800 90.000 180.000 0.000 180.000 180.000
-ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
-PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
-PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
-PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
-SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
-D 22 3.800 90.000 180.000 0.000 180.000 180.000
- Potential energy and its components
-
-Virtual-chain energies:
-
-EVDW= -1.947821E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 2.387106E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -7.520330E+00 WEIGHT= 8.010569D-01 (p-p)
-EVDWPP= -2.624923E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 8.665144E-27 WEIGHT= 1.000000D+00 (stretching)
-EBE= 1.082023E+00 WEIGHT= 1.138730D+00 (bending)
-ESC= 9.168846E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 2.664535E-15 WEIGHT= 2.223965D+00 (torsional)
-ETORSD= -2.547586E+00 WEIGHT= 1.930120D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -4.501075E+00 WEIGHT= 5.672548D-01 (multi-body)
-ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
-ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
-EELLO= 2.197932E+01 WEIGHT= 1.970561D-01 (electrostatic-local)
-ETURN3= -1.258124E+00 WEIGHT= 2.073316D+00 (turns, 3rd order)
-ETURN4= 9.498513E+00 WEIGHT= 8.760064D-01 (turns, 4th order)
-ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
-ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
-EDIHC= 0.000000E+00 (dihedral angle constraints)
-ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
-UCONST= 0.000000E+00 (Constraint energy)
-ETOT= 2.138049E+01 (total)
-
-Initial:
- Kinetic energy 2.17187E+01
- potential energy 2.13805E+01
- total energy 4.30992E+01
-
- maximum acceleration 9.38160E-01
-
- Setup time 0.570312500000000
-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 7999.80
-Velocities reset to random values, time 9999.80
-Velocities reset to random values, time 11999.80
-Velocities reset to random values, time 13999.80
-Velocities reset to random values, time 15999.80
-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
- MIN ii_write= 1
- REMD gather times= 48.9648437500000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 3.906250000000000E-003
- REMD exchange temp,ene
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- NREP 16
-ACC 1 250.00000 0.75000 4
-ACC 2 260.00000 1.00000 4
-ACC 3 270.00000 1.00000 4
-ACC 4 280.00000 0.75000 4
-ACC 5 290.00000 0.75000 4
-ACC 6 300.00000 0.75000 4
-ACC 7 310.00000 0.00000 4
-ACC 8 320.00000 1.00000 4
-ACC 9 330.00000 0.50000 4
-ACC 10 340.00000 0.75000 4
-ACC 11 350.00000 0.75000 4
-ACC 12 360.00000 0.75000 4
-ACC 13 370.00000 1.00000 4
-ACC 14 380.00000 0.75000 4
-ACC 15 390.00000 0.50000 4
- 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 23999.80
-Velocities reset to random values, time 25999.80
-Velocities reset to random values, time 27999.80
-Velocities reset to random values, time 29999.80
-Velocities reset to random values, time 31999.80
-Velocities reset to random values, time 33999.80
-Velocities reset to random values, time 35999.80
-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
- MIN ii_write= 1
- REMD gather times= 98.2773437500000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 3.906250000000000E-003
- REMD exchange temp,ene
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- NREP 16
-ACC 1 250.00000 0.75000 8
-ACC 2 260.00000 1.00000 8
-ACC 3 270.00000 0.75000 8
-ACC 4 280.00000 0.62500 8
-ACC 5 290.00000 0.62500 8
-ACC 6 300.00000 0.62500 8
-ACC 7 310.00000 0.25000 8
-ACC 8 320.00000 0.75000 8
-ACC 9 330.00000 0.75000 8
-ACC 10 340.00000 0.75000 8
-ACC 11 350.00000 0.75000 8
-ACC 12 360.00000 0.75000 8
-ACC 13 370.00000 1.00000 8
-ACC 14 380.00000 0.75000 8
-ACC 15 390.00000 0.62500 8
- 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
-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 53999.80
-Velocities reset to random values, time 55999.80
-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
- MIN ii_write= 1
- REMD gather times= 147.941406250000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 3.906250000000000E-003
- REMD exchange temp,ene
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- NREP 16
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-ACC 2 260.00000 0.91667 12
-ACC 3 270.00000 0.50000 12
-ACC 4 280.00000 0.66667 12
-ACC 5 290.00000 0.66667 12
-ACC 6 300.00000 0.50000 12
-ACC 7 310.00000 0.41667 12
-ACC 8 320.00000 0.58333 12
-ACC 9 330.00000 0.83333 12
-ACC 10 340.00000 0.66667 12
-ACC 11 350.00000 0.83333 12
-ACC 12 360.00000 0.75000 12
-ACC 13 370.00000 0.83333 12
-ACC 14 380.00000 0.83333 12
-ACC 15 390.00000 0.75000 12
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 1.171875000000000E-002
-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 67999.80
-Velocities reset to random values, time 69999.80
-Velocities reset to random values, time 71999.80
-Velocities reset to random values, time 73999.80
-Velocities reset to random values, time 75999.80
-Velocities reset to random values, time 77999.80
-Velocities reset to random values, time 79999.80
- REMD synchro at 400000
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- MIN ii_write= 1
- REMD gather times= 197.652343750000 0.000000000000000E+000
- REMD writing rst time= 7.812500000000000E-003
- REMD writing traj time= 3.906250000000000E-003
- REMD exchange temp,ene
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- NREP 16
-ACC 1 250.00000 0.56250 16
-ACC 2 260.00000 0.81250 16
-ACC 3 270.00000 0.50000 16
-ACC 4 280.00000 0.56250 16
-ACC 5 290.00000 0.56250 16
-ACC 6 300.00000 0.43750 16
-ACC 7 310.00000 0.43750 16
-ACC 8 320.00000 0.56250 16
-ACC 9 330.00000 0.75000 16
-ACC 10 340.00000 0.75000 16
-ACC 11 350.00000 0.87500 16
-ACC 12 360.00000 0.68750 16
-ACC 13 370.00000 0.87500 16
-ACC 14 380.00000 0.81250 16
-ACC 15 390.00000 0.81250 16
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 1.171875000000000E-002
-Velocities reset to random values, time 81999.80
-Velocities reset to random values, time 83999.80
-Velocities reset to random values, time 85999.80
-Velocities reset to random values, time 87999.80
-Velocities reset to random values, time 89999.80
-Velocities reset to random values, time 91999.80
-Velocities reset to random values, time 93999.80
-Velocities reset to random values, time 95999.80
-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
- MIN ii_write= 1
- REMD gather times= 247.175781250000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 3.906250000000000E-003
- REMD exchange temp,ene
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- i 46 nupa(0,i) 0
- i 46 nupa(0,i) 0
- i 46 nupa(0,i) 0
- i 46 nupa(0,i) 0
- i 46 nupa(0,i) 0
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- i 46 nupa(0,i) 0
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- i 46 nupa(0,i) 0
- i 46 nupa(0,i) 0
- i 46 nupa(0,i) 0
- i 46 nupa(0,i) 0
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- NREP 16
-ACC 1 250.00000 0.60000 20
-ACC 2 260.00000 0.80000 20
-ACC 3 270.00000 0.50000 20
-ACC 4 280.00000 0.45000 20
-ACC 5 290.00000 0.50000 20
-ACC 6 300.00000 0.55000 20
-ACC 7 310.00000 0.40000 20
-ACC 8 320.00000 0.60000 20
-ACC 9 330.00000 0.70000 20
-ACC 10 340.00000 0.70000 20
-ACC 11 350.00000 0.90000 20
-ACC 12 360.00000 0.75000 20
-ACC 13 370.00000 0.90000 20
-ACC 14 380.00000 0.80000 20
-ACC 15 390.00000 0.75000 20
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 1.171875000000000E-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
-Velocities reset to random values, time 107999.80
-Velocities reset to random values, time 109999.80
-Velocities reset to random values, time 111999.80
-Velocities reset to random values, time 113999.80
-Velocities reset to random values, time 115999.80
-Velocities reset to random values, time 117999.80
-Velocities reset to random values, time 119999.80
- REMD synchro at 600000
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- MIN ii_write= 1
- REMD gather times= 296.582031250000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 3.906250000000000E-003
- REMD exchange temp,ene
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- NREP 16
-ACC 1 250.00000 0.50000 24
-ACC 2 260.00000 0.75000 24
-ACC 3 270.00000 0.45833 24
-ACC 4 280.00000 0.50000 24
-ACC 5 290.00000 0.50000 24
-ACC 6 300.00000 0.50000 24
-ACC 7 310.00000 0.41667 24
-ACC 8 320.00000 0.58333 24
-ACC 9 330.00000 0.70833 24
-ACC 10 340.00000 0.70833 24
-ACC 11 350.00000 0.87500 24
-ACC 12 360.00000 0.75000 24
-ACC 13 370.00000 0.91667 24
-ACC 14 380.00000 0.79167 24
-ACC 15 390.00000 0.75000 24
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 1.171875000000000E-002
-Velocities reset to random values, time 121999.80
-Velocities reset to random values, time 123999.80
-Velocities reset to random values, time 125999.80
-Velocities reset to random values, time 127999.80
-Velocities reset to random values, time 129999.80
-Velocities reset to random values, time 131999.80
-Velocities reset to random values, time 133999.80
-Velocities reset to random values, time 135999.80
-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
- MIN ii_write= 1
- REMD gather times= 346.011718750000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 3.906250000000000E-003
- REMD exchange temp,ene
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- NREP 16
-ACC 1 250.00000 0.46429 28
-ACC 2 260.00000 0.67857 28
-ACC 3 270.00000 0.39286 28
-ACC 4 280.00000 0.57143 28
-ACC 5 290.00000 0.50000 28
-ACC 6 300.00000 0.53571 28
-ACC 7 310.00000 0.50000 28
-ACC 8 320.00000 0.57143 28
-ACC 9 330.00000 0.71429 28
-ACC 10 340.00000 0.67857 28
-ACC 11 350.00000 0.82143 28
-ACC 12 360.00000 0.75000 28
-ACC 13 370.00000 0.89286 28
-ACC 14 380.00000 0.78571 28
-ACC 15 390.00000 0.78571 28
- REMD scatter time= 0.000000000000000E+000
- 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 147999.80
-Velocities reset to random values, time 149999.80
-Velocities reset to random values, time 151999.80
-Velocities reset to random values, time 153999.80
-Velocities reset to random values, time 155999.80
-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
- MIN ii_write= 1
- REMD gather times= 395.421875000000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 0.000000000000000E+000
- REMD exchange temp,ene
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- NREP 16
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-ACC 2 260.00000 0.62500 32
-ACC 3 270.00000 0.43750 32
-ACC 4 280.00000 0.62500 32
-ACC 5 290.00000 0.46875 32
-ACC 6 300.00000 0.59375 32
-ACC 7 310.00000 0.56250 32
-ACC 8 320.00000 0.53125 32
-ACC 9 330.00000 0.71875 32
-ACC 10 340.00000 0.62500 32
-ACC 11 350.00000 0.84375 32
-ACC 12 360.00000 0.78125 32
-ACC 13 370.00000 0.87500 32
-ACC 14 380.00000 0.81250 32
-ACC 15 390.00000 0.78125 32
- 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 163999.80
-Velocities reset to random values, time 165999.80
-Velocities reset to random values, time 167999.80
-Velocities reset to random values, time 169999.80
-Velocities reset to random values, time 171999.80
-Velocities reset to random values, time 173999.80
-Velocities reset to random values, time 175999.80
-Velocities reset to random values, time 177999.80
-Velocities reset to random values, time 179999.80
- REMD synchro at 900000
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- MIN ii_write= 1
- REMD gather times= 444.828125000000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 3.906250000000000E-003
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- 0.00000 0.00000 0.00000 0.00000 0.00000
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- 4.56106 -0.29898 0.00000 -23.60045 17.02635 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- Enter exchnge, remd_m 4 nodes 64
- remd_m(1) 4
- i 12
- i 12 nupa(0,i) 4
- i 15 nupa(0,i) 4
- i 15 nupa(0,i) 4
- i 11 nupa(0,i) 4
- i 11 nupa(0,i) 4
- i 27 nupa(0,i) 4
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- i 50 nupa(0,i) 4
- i 6 nupa(0,i) 4
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- i 6 nupa(0,i) 4
- i 35 nupa(0,i) 4
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- i 58 nupa(0,i) 4
- i 58 nupa(0,i) 0
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- i 58 nupa(0,i) 0
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- i 58 nupa(0,i) 0
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- i 58 nupa(0,i) 0
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- i 58 nupa(0,i) 0
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- i 58 nupa(0,i) 0
- i 58 nupa(0,i) 0
- i 58 nupa(0,i) 0
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- i 58 nupa(0,i) 0
- i 58 nupa(0,i) 0
- i 58 nupa(0,i) 0
- i 58 nupa(0,i) 0
- i 58 nupa(0,i) 0
- i 58 nupa(0,i) 0
- i 58 nupa(0,i) 0
- i 17
- i 17 nupa(0,i) 4
- i 33 nupa(0,i) 4
- i 33 nupa(0,i) 4
- i 20 nupa(0,i) 4
- i 20 nupa(0,i) 4
- i 19 nupa(0,i) 4
- i 19 nupa(0,i) 4
- i 50 nupa(0,i) 4
- i 39 nupa(0,i) 4
- i 39 nupa(0,i) 4
- i 39 nupa(0,i) 4
- i 39 nupa(0,i) 4
- i 39 nupa(0,i) 4
- i 39 nupa(0,i) 4
- i 39 nupa(0,i) 4
- i 39 nupa(0,i) 0
- i 39 nupa(0,i) 0
- i 39 nupa(0,i) 0
- i 39 nupa(0,i) 0
- i 39 nupa(0,i) 0
- i 39 nupa(0,i) 0
- i 39 nupa(0,i) 0
- i 39 nupa(0,i) 0
- i 39 nupa(0,i) 0
- i 39 nupa(0,i) 0
- i 39 nupa(0,i) 0
- i 39 nupa(0,i) 0
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- i 39 nupa(0,i) 0
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- i 39 nupa(0,i) 0
- i 39 nupa(0,i) 0
- i 39 nupa(0,i) 0
- i 39 nupa(0,i) 0
- i 39 nupa(0,i) 0
- i 39 nupa(0,i) 0
- i 39 nupa(0,i) 0
- i 39 nupa(0,i) 0
- i 39 nupa(0,i) 0
- i 39 nupa(0,i) 0
- i 39 nupa(0,i) 0
- i 39 nupa(0,i) 0
- i 39 nupa(0,i) 0
- i 39 nupa(0,i) 0
- i 39 nupa(0,i) 0
- i 39 nupa(0,i) 0
- i 39 nupa(0,i) 0
- i 39 nupa(0,i) 0
- i 39 nupa(0,i) 0
- i 39 nupa(0,i) 0
- i 39 nupa(0,i) 0
- i 39 nupa(0,i) 0
- i 39 nupa(0,i) 0
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- i 39 nupa(0,i) 0
- i 39 nupa(0,i) 0
- i 39 nupa(0,i) 0
- i 39 nupa(0,i) 0
- i 39 nupa(0,i) 0
- i 39 nupa(0,i) 0
- i 12
- i 12 nupa(0,i) 4
- i 23 nupa(0,i) 4
- i 3 nupa(0,i) 4
- i 3 nupa(0,i) 4
- i 3 nupa(0,i) 4
- i 42 nupa(0,i) 4
- i 42 nupa(0,i) 4
- i 42 nupa(0,i) 4
- i 42 nupa(0,i) 4
- i 61 nupa(0,i) 4
- i 61 nupa(0,i) 4
- i 40 nupa(0,i) 4
- i 40 nupa(0,i) 4
- i 40 nupa(0,i) 4
- i 40 nupa(0,i) 4
- i 40 nupa(0,i) 0
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- i 40 nupa(0,i) 0
- i 40 nupa(0,i) 0
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- i 40 nupa(0,i) 0
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- i 40 nupa(0,i) 0
- i 40 nupa(0,i) 0
- i 40 nupa(0,i) 0
- i 40 nupa(0,i) 0
- i 40 nupa(0,i) 0
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- i 40 nupa(0,i) 0
- i 40 nupa(0,i) 0
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- i 40 nupa(0,i) 0
- i 40 nupa(0,i) 0
- i 40 nupa(0,i) 0
- i 40 nupa(0,i) 0
- i 40 nupa(0,i) 0
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- i 40 nupa(0,i) 0
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- i 40 nupa(0,i) 0
- i 40 nupa(0,i) 0
- i 40 nupa(0,i) 0
- i 40 nupa(0,i) 0
- i 7
- i 7 nupa(0,i) 4
- i 23 nupa(0,i) 4
- i 23 nupa(0,i) 4
- i 11 nupa(0,i) 4
- i 29 nupa(0,i) 4
- i 29 nupa(0,i) 4
- i 45 nupa(0,i) 4
- i 2 nupa(0,i) 4
- i 2 nupa(0,i) 4
- i 2 nupa(0,i) 4
- i 54 nupa(0,i) 4
- i 54 nupa(0,i) 4
- i 54 nupa(0,i) 4
- i 54 nupa(0,i) 4
- i 54 nupa(0,i) 4
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- i 54 nupa(0,i) 0
- NREP 16
-ACC 1 250.00000 0.41667 36
-ACC 2 260.00000 0.63889 36
-ACC 3 270.00000 0.41667 36
-ACC 4 280.00000 0.63889 36
-ACC 5 290.00000 0.44444 36
-ACC 6 300.00000 0.61111 36
-ACC 7 310.00000 0.52778 36
-ACC 8 320.00000 0.52778 36
-ACC 9 330.00000 0.72222 36
-ACC 10 340.00000 0.63889 36
-ACC 11 350.00000 0.83333 36
-ACC 12 360.00000 0.77778 36
-ACC 13 370.00000 0.88889 36
-ACC 14 380.00000 0.80556 36
-ACC 15 390.00000 0.80556 36
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 1.171875000000000E-002
-Velocities reset to random values, time 181999.80
-Velocities reset to random values, time 183999.80
-Velocities reset to random values, time 185999.80
-Velocities reset to random values, time 187999.80
-Velocities reset to random values, time 189999.80
-Velocities reset to random values, time 191999.80
-Velocities reset to random values, time 193999.80
-Velocities reset to random values, time 195999.80
-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
- MIN ii_write= 1
- writing restart at the end of run
-
-
-=================================== Timing ===================================
-
- MD calculations setup: 1.17188E-02
- Energy & gradient evaluation: 4.61539E+02
- Stochastic MD setup: 0.00000E+00
- Stochastic MD step setup: 0.00000E+00
- MD steps: 4.94711E+02
-
-
-============================ End of MD calculation ===========================
-CG processor 0 is finishing work.
- Total wall clock time 495.281250000000 sec