--- /dev/null
+--------------------------------------------------------------------------------
+ FILE ASSIGNMENT
+--------------------------------------------------------------------------------
+ Input file : 1L2Y_REMD.inp
+ Output file : 1L2Y_REMD.out_GB000
+
+ Sidechain potential file :
+ /users/pk376/unres-git/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-1
+ 0-8k
+ SCp potential file : /users/pk376/unres-git/unres/PARAM/scp.parm
+ Electrostatic potential file :
+ /users/pk376/unres-git/unres/PARAM/electr_631Gdp.parm
+ Cumulant coefficient file :
+ /users/pk376/unres-git/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
+ Torsional parameter file :
+ /users/pk376/unres-git/unres/PARAM/torsion_631Gdp.parm
+ Double torsional parameter file :
+ /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/pk376/unres-git/unres/PARAM/bond.parm
+ Bending parameter file :
+ /users/pk376/unres-git/unres/PARAM/thetaml.5parm
+ Rotamer parameter file :
+ /users/pk376/unres-git/unres/PARAM/scgauss.parm
+ Threading database :
+ /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 3.1 build 0
+ Compiled Wed Nov 20 08:38:19 EST 2013
+ Compiled by pk376@matrix.chem.cornell.edu
+ OS name: Linux
+ OS release: Linux-2.6.34.9-69.fc13.x86_64
+ Fortran Compiler: /opt/intel/Compiler/11.1/046/bin
+ /intel64/ifort
+ MD Force field: GAB
+ CPPFLAGS = PROCOR -DUNRES -DISNAN -DSPLITELE -DLAN
+ G0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DLINUX
+ -DPGI -DMP -DMPI
+ ++++ 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(4)= 0 0 -46
+ -45086
+ ran_num 6.422640197456531E-013
+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 1 1 1 1 1 1
+ 1 1 1 1 1 1
+ 1 1 1 1
+ Total number of replicas 16
+
+============================== 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 SS_DEPTH -7.39571661678271
+ HT 0.000000000000000E+000
+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
++dist.constr 1 2 3 3.88 3.70E-02
++dist.constr 2 2 4 5.58 2.68E-02
++dist.constr 3 2 5 5.04 3.01E-02
++dist.constr 4 2 6 6.32 2.25E-02
++dist.constr 5 2 7 8.77 1.07E-02
++dist.constr 6 2 8 9.91 7.02E-03
++dist.constr 7 2 9 10.61 5.25E-03
++dist.constr 8 2 10 12.89 1.80E-03
++dist.constr 9 3 4 3.86 3.71E-02
++dist.constr 10 3 5 5.48 2.74E-02
++dist.constr 11 3 6 5.24 2.89E-02
++dist.constr 12 3 7 6.43 2.19E-02
++dist.constr 13 3 8 8.85 1.04E-02
++dist.constr 14 3 9 10.21 6.21E-03
++dist.constr 15 3 10 11.39 3.74E-03
++dist.constr 16 4 5 3.87 3.70E-02
++dist.constr 17 4 6 5.41 2.78E-02
++dist.constr 18 4 7 4.91 3.09E-02
++dist.constr 19 4 8 6.11 2.37E-02
++dist.constr 20 4 9 8.65 1.12E-02
++dist.constr 21 4 10 10.11 6.47E-03
++dist.constr 22 5 6 3.85 3.72E-02
++dist.constr 23 5 7 5.39 2.80E-02
++dist.constr 24 5 8 5.08 2.99E-02
++dist.constr 25 5 9 6.11 2.37E-02
++dist.constr 26 5 10 8.79 1.07E-02
++dist.constr 27 6 7 3.87 3.71E-02
++dist.constr 28 6 8 5.61 2.67E-02
++dist.constr 29 6 9 5.36 2.82E-02
++dist.constr 30 6 10 6.73 2.02E-02
++dist.constr 31 7 8 3.86 3.71E-02
++dist.constr 32 7 9 5.70 2.61E-02
++dist.constr 33 7 10 5.59 2.68E-02
++dist.constr 34 8 9 3.88 3.70E-02
++dist.constr 35 8 10 5.38 2.80E-02
++dist.constr 36 9 10 3.86 3.71E-02
++dist.constr 1 2 3 3.88 0.00 0 0.0
++dist.constr 2 2 4 5.58 0.00 0 0.0
++dist.constr 3 2 5 5.04 0.00 0 0.0
++dist.constr 4 2 6 6.32 0.00 0 0.0
++dist.constr 5 2 7 8.77 0.00 0 0.0
++dist.constr 6 2 8 9.91 0.00 0 0.0
++dist.constr 7 2 9 10.61 0.00 0 0.0
++dist.constr 8 2 10 12.89 0.00 0 0.0
++dist.constr 9 3 4 3.86 0.00 0 0.0
++dist.constr 10 3 5 5.48 0.00 0 0.0
++dist.constr 11 3 6 5.24 0.00 0 0.0
++dist.constr 12 3 7 6.43 0.00 0 0.0
++dist.constr 13 3 8 8.85 0.00 0 0.0
++dist.constr 14 3 9 10.21 0.00 0 0.0
++dist.constr 15 3 10 11.39 0.00 0 0.0
++dist.constr 16 4 5 3.87 0.00 0 0.0
++dist.constr 17 4 6 5.41 0.00 0 0.0
++dist.constr 18 4 7 4.91 0.00 0 0.0
++dist.constr 19 4 8 6.11 0.00 0 0.0
++dist.constr 20 4 9 8.65 0.00 0 0.0
++dist.constr 21 4 10 10.11 0.00 0 0.0
++dist.constr 22 5 6 3.85 0.00 0 0.0
++dist.constr 23 5 7 5.39 0.00 0 0.0
++dist.constr 24 5 8 5.08 0.00 0 0.0
++dist.constr 25 5 9 6.11 0.00 0 0.0
++dist.constr 26 5 10 8.79 0.00 0 0.0
++dist.constr 27 6 7 3.87 0.00 0 0.0
++dist.constr 28 6 8 5.61 0.00 0 0.0
++dist.constr 29 6 9 5.36 0.00 0 0.0
++dist.constr 30 6 10 6.73 0.00 0 0.0
++dist.constr 31 7 8 3.86 0.00 0 0.0
++dist.constr 32 7 9 5.70 0.00 0 0.0
++dist.constr 33 7 10 5.59 0.00 0 0.0
++dist.constr 34 8 9 3.88 0.00 0 0.0
++dist.constr 35 8 10 5.38 0.00 0 0.0
++dist.constr 36 9 10 3.86 0.00 0 0.0
+
+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 3.861 0.000 0.000 1.977 94.624 -178.093
+LEU 3 3.876 92.239 0.000 2.195 102.878 -79.236
+TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440
+ILE 5 3.871 90.357 45.849 1.692 144.011 -104.516
+GLN 6 3.846 89.090 55.194 2.338 170.986 -139.318
+TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913
+LEU 8 3.859 93.032 48.298 2.105 151.723 -105.899
+LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960
+ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646
+GLY 11 3.891 89.908 56.679 0.000 0.000 0.000
+GLY 12 3.864 100.181 -87.304 0.000 0.000 0.000
+PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580
+SER 14 3.876 89.537 4.261 1.267 144.515 -129.218
+SER 15 3.875 91.815 66.108 1.262 161.047 -100.177
+GLY 16 3.866 101.784 70.140 0.000 0.000 0.000
+ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716
+PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024
+PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417
+PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207
+SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341
+D 22 3.858 114.201 180.000 0.000 0.000 0.000
+
+
+********************************************************************************
+ Processor 0: end reading molecular data.
+********************************************************************************
+
+
+The following 36 distance constraints have been imposed
+ 1 2 3 0 3.87640 0.00000 0.03702
+ 2 2 4 0 5.57666 0.00000 0.02684
+ 3 2 5 0 5.03889 0.00000 0.03009
+ 4 2 6 0 6.31641 0.00000 0.02251
+ 5 2 7 0 8.76681 0.00000 0.01075
+ 6 2 8 0 9.90813 0.00000 0.00702
+ 7 2 9 0 10.61482 0.00000 0.00525
+ 8 2 10 0 12.89033 0.00000 0.00180
+ 9 3 4 0 3.86050 0.00000 0.03711
+ 10 3 5 0 5.48434 0.00000 0.02740
+ 11 3 6 0 5.23878 0.00000 0.02888
+ 12 3 7 0 6.42590 0.00000 0.02189
+ 13 3 8 0 8.85122 0.00000 0.01043
+ 14 3 9 0 10.21149 0.00000 0.00621
+ 15 3 10 0 11.38863 0.00000 0.00374
+ 16 4 5 0 3.87147 0.00000 0.03705
+ 17 4 6 0 5.41330 0.00000 0.02783
+ 18 4 7 0 4.90831 0.00000 0.03088
+ 19 4 8 0 6.10832 0.00000 0.02371
+ 20 4 9 0 8.64580 0.00000 0.01121
+ 21 4 10 0 10.11108 0.00000 0.00647
+ 22 5 6 0 3.84558 0.00000 0.03720
+ 23 5 7 0 5.38909 0.00000 0.02797
+ 24 5 8 0 5.07567 0.00000 0.02987
+ 25 5 9 0 6.11071 0.00000 0.02369
+ 26 5 10 0 8.79273 0.00000 0.01065
+ 27 6 7 0 3.86660 0.00000 0.03708
+ 28 6 8 0 5.60509 0.00000 0.02667
+ 29 6 9 0 5.35795 0.00000 0.02816
+ 30 6 10 0 6.72791 0.00000 0.02022
+ 31 7 8 0 3.85852 0.00000 0.03712
+ 32 7 9 0 5.69883 0.00000 0.02611
+ 33 7 10 0 5.58812 0.00000 0.02678
+ 34 8 9 0 3.88180 0.00000 0.03699
+ 35 8 10 0 5.37698 0.00000 0.02804
+ 36 9 10 0 3.86099 0.00000 0.03711
+Replica exchange molecular dynamics (REMD) calculation.
+
+********************************************************************************
+
+ Calling chainbuild
+ Calling REMD
+ MREMD 8 time before 4.296875000000000E-002
+ NREP= 16
+ i2rep 1 2 3 4 5 6 7 8
+ i2set 1 1 1 1 1 1 1 1
+ i,j,il,il1,i_index(i,j,il,il1)
+ifirst 1
+ nupa 1: 2
+ndowna 1:
+ nupa 2: 3
+ndowna 2: 1
+ nupa 3: 4
+ndowna 3: 2
+ nupa 4: 5
+ndowna 4: 3
+ nupa 5: 6
+ndowna 5: 4
+ nupa 6: 7
+ndowna 6: 5
+ nupa 7: 8
+ndowna 7: 6
+ nupa 8: 9
+ndowna 8: 7
+ REMD Temperature: 250.00000
+====================MD calculation start====================
+ Initial velocities randomly generated
+ Initial velocities
+ 0 0.02069 0.05735 -0.16550 0.00000 0.00000 0.00000
+ 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+ 2 -0.32876 -0.20726 -0.00156 -0.06303 -0.02233 0.22619
+ 3 0.25246 0.18847 0.12917 0.23917 0.13789 0.08528
+ 4 0.09890 -0.10900 0.13430 0.09430 -0.08759 0.02991
+ 5 0.05293 -0.08192 0.07599 0.03541 0.02418 -0.13426
+ 6 0.01106 0.15012 -0.13429 -0.01486 0.10588 -0.15072
+ 7 -0.00922 -0.05032 0.03343 -0.17306 0.05869 0.04136
+ 8 -0.01642 0.12268 -0.04117 0.02116 0.09728 0.03398
+ 9 -0.24153 -0.01761 0.08700 -0.20570 -0.15587 -0.04194
+ 10 0.12837 -0.05524 -0.16763 0.18636 -0.14195 -0.15819
+ 11 -0.12912 0.12012 -0.00669 0.00000 0.00000 0.00000
+ 12 0.18024 -0.22147 0.01606 0.00000 0.00000 0.00000
+ 13 -0.13972 0.25567 0.06619 0.05987 0.13532 0.09181
+ 14 0.10136 -0.29158 0.14318 -0.02692 -0.08844 0.04927
+ 15 0.13268 0.09441 -0.21684 -0.12710 0.07259 0.06988
+ 16 -0.10926 0.13472 0.13695 0.00000 0.00000 0.00000
+ 17 -0.08222 -0.14474 -0.18471 -0.07262 -0.07774 -0.09353
+ 18 0.22036 0.08274 0.12819 -0.01893 0.09330 0.04480
+ 19 -0.13103 -0.06596 -0.26603 -0.11327 -0.06258 -0.02718
+ 20 0.26050 0.08237 0.51647 0.02143 0.14877 0.17591
+ 21 0.00000 0.00000 0.00000 -0.12529 -0.05874 -0.20044
+ 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+ Calling the zero-angular momentum subroutine
+ vcm right after adjustment:
+ 8.371336829357502E-018 1.827401576164626E-017 1.510924208225500E-017
+
+
+ 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) 3.86050 0.00000 0.00000 2.55159 1.47985 0.06557
+LEU( 3) 4.01193 -3.87344 0.00000 3.96088 -4.50305 -2.10206
+TYR( 4) 7.87243 -3.87344 0.00000 10.79652 -4.89021 -1.22632
+ILE( 5) 7.89655 -1.17680 2.77774 7.76075 0.44675 2.31935
+GLN( 6) 5.70141 -3.47509 4.94285 3.60888 -3.02771 5.88565
+TRP( 7) 8.16996 -6.36206 4.22016 10.77228 -8.29798 2.61912
+LEU( 8) 11.25658 -4.20989 5.07405 12.42370 -3.38205 3.52958
+LYS( 9) 9.76612 -2.79308 8.36640 6.86736 -2.82804 9.12493
+ASP( 10) 9.49962 -6.42561 9.64741 7.69328 -7.25489 9.53489
+GLY( 11) 13.31647 -6.90493 9.06335 13.31647 -6.90493 9.06335
+GLY( 12) 13.30671 -8.01769 5.36352 13.30671 -8.01769 5.36352
+PRO( 13) 15.31165 -11.32992 5.02827 16.17763 -10.48298 4.32295
+SER( 14) 15.75414 -11.41497 8.87760 16.77305 -10.71800 9.16233
+SER( 15) 11.95328 -11.92981 9.42670 11.12717 -10.97987 9.51528
+GLY( 16) 11.45094 -15.53878 8.13618 11.45094 -15.53878 8.13618
+ARG( 17) 9.54906 -14.31220 5.00147 7.79760 -12.40573 7.22288
+PRO( 18) 10.53690 -13.94710 1.26956 9.62009 -14.99504 1.15440
+PRO( 19) 10.30439 -10.55356 -0.55592 11.52337 -10.99526 -1.06954
+PRO( 20) 6.99735 -9.68439 -2.34313 7.03150 -8.66136 -1.39345
+SER( 21) 7.20688 -9.78655 -6.20031 7.28380 -10.16020 -6.79638
+D ( 22) 3.89984 -8.91739 -7.98752 3.89984 -8.91739 -7.98752
+
+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 3.861 0.000 0.000 1.977 94.624 -178.093
+LEU 3 3.876 92.239 0.000 2.195 102.878 -79.236
+TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440
+ILE 5 3.871 90.357 45.849 1.692 144.011 -104.516
+GLN 6 3.846 89.090 55.194 2.338 170.986 -139.318
+TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913
+LEU 8 3.859 93.032 48.298 2.105 151.723 -105.899
+LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960
+ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646
+GLY 11 3.891 89.908 56.679 0.000 0.000 180.000
+GLY 12 3.864 100.181 -87.304 0.000 0.000 180.000
+PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580
+SER 14 3.876 89.537 4.261 1.267 144.515 -129.218
+SER 15 3.875 91.815 66.108 1.262 161.047 -100.177
+GLY 16 3.866 101.784 70.140 0.000 0.000 180.000
+ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716
+PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024
+PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417
+PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207
+SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341
+D 22 3.858 114.201 180.000 0.000 0.000 180.000
+ Potential energy and its components
+
+Virtual-chain energies:
+
+EVDW= -1.644012E+01 WEIGHT= 1.352790E+00 (SC-SC)
+EVDW2= 4.471415E+01 WEIGHT= 1.593040E+00 (SC-p)
+EES= -9.165378E+01 WEIGHT= 8.010569E-01 (p-p)
+EVDWPP= -3.362882E+01 WEIGHT= 1.137100E-01 (p-p VDW)
+ESTR= 6.750243E+02 WEIGHT= 1.000000E+00 (stretching)
+EBE= -3.261471E+01 WEIGHT= 1.138730E+00 (bending)
+ESC= 5.789477E+01 WEIGHT= 1.625800E-01 (SC local)
+ETORS= 1.479510E+01 WEIGHT= 2.223965E+00 (torsional)
+ETORSD= 1.006444E+00 WEIGHT= 1.930120E+00 (double torsional)
+EHPB= 2.258117E-31 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.)
+ECORR4= -6.528803E+01 WEIGHT= 5.672548E-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
+EELLO= -4.012900E+00 WEIGHT= 1.970561E-01 (electrostatic-local)
+ETURN3= 1.829789E+01 WEIGHT= 2.073316E+00 (turns, 3rd order)
+ETURN4= 6.580750E-01 WEIGHT= 8.760064E-01 (turns, 4th order)
+ETURN6= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 6th order)
+ESCCOR= 0.000000E+00 WEIGHT= 0.000000E+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= 6.545795E+02 (total)
+
+Initial:
+ Kinetic energy 2.56370E+01
+ potential energy 6.54580E+02
+ total energy 6.80217E+02
+
+ maximum acceleration 8.71538E+00
+
+ Setup time 5.859375000000000E-002
+ acceleration/energy drift too large 2.44708857815770
+ 30.1912304228746 split increased to 2 itime 1
+ itsplit 1
+ acceleration/energy drift too large 3.55829513714096
+ 23.2461394362942 split increased to 2 itime 2
+ itsplit 1
+ acceleration/energy drift too large 2.65774258568913
+ 16.5009129904792 split increased to 2 itime 4
+ itsplit 1
+ acceleration/energy drift too large 4.34510624939898
+ 18.6705564669701 split increased to 2 itime 5
+ itsplit 1
+ acceleration/energy drift too large 4.50249689000021
+ 13.0740450075992 split increased to 2 itime 6
+ itsplit 1
+ acceleration/energy drift too large 1.44293950492568
+ 11.4705208120200 split increased to 2 itime 7
+ itsplit 1
+ acceleration/energy drift too large 4.48594953096872
+ 14.2161825465422 split increased to 2 itime 36
+ itsplit 1
+ acceleration/energy drift too large 6.33798283742537
+ 20.3212891061017 split increased to 2 itime 116
+ itsplit 1
+ acceleration/energy drift too large 6.18957440707244
+ 12.1228122444720 split increased to 2 itime 235
+ itsplit 1
+ acceleration/energy drift too large 4.21742653239939
+ 17.1236256413294 split increased to 2 itime 400
+ itsplit 1
+ acceleration/energy drift too large 3.14588272364161
+ 11.3107676970844 split increased to 2 itime 552
+ itsplit 1
+ acceleration/energy drift too large 9.63558103637924
+ 41.9443446559597 split increased to 2 itime 5738
+ itsplit 1
+ acceleration/energy drift too large 10.5504022707688
+ 50.2322532198275 split increased to 2 itime 6660
+ itsplit 1
+ acceleration/energy drift too large 3.82382082526906
+ 27.0884237402908 split increased to 2 itime 9602
+ itsplit 1
+Velocities reset to random values, time 1999.80
+ acceleration/energy drift too large 4.54847151708510
+ 10.9140334863633 split increased to 2 itime 11249
+ itsplit 1
+ acceleration/energy drift too large 6.72494663058398
+ 22.3206620775385 split increased to 2 itime 12355
+ itsplit 1
+ acceleration/energy drift too large 2.25954932873589
+ 12.0215185462541 split increased to 2 itime 12525
+ itsplit 1
+ acceleration/energy drift too large 6.49086497219003
+ 16.5347353186463 split increased to 2 itime 14556
+ itsplit 1
+ acceleration/energy drift too large 4.32948809534502
+ 12.9678891905952 split increased to 2 itime 14832
+ itsplit 1
+ acceleration/energy drift too large 5.24740141641849
+ 18.9125059987541 split increased to 2 itime 18384
+ itsplit 1
+ acceleration/energy drift too large 6.74212973601644
+ 19.8753007701588 split increased to 2 itime 18571
+ itsplit 1
+Velocities reset to random values, time 3999.80
+ acceleration/energy drift too large 5.76949388513131
+ 19.7415183961801 split increased to 2 itime 23760
+ itsplit 1
+ acceleration/energy drift too large 5.10355257526089
+ 15.6163165016633 split increased to 2 itime 24527
+ itsplit 1
+ acceleration/energy drift too large 5.95375242025213
+ 13.5562064772233 split increased to 2 itime 25885
+ itsplit 1
+ acceleration/energy drift too large 4.60563330535653
+ 12.9869190335648 split increased to 2 itime 29104
+ itsplit 1
+Velocities reset to random values, time 5999.80
+ acceleration/energy drift too large 4.31501916182351
+ 12.0925997776692 split increased to 2 itime 30807
+ itsplit 1
+ acceleration/energy drift too large 4.44841474022670
+ 13.7406595338636 split increased to 2 itime 32293
+ itsplit 1
+ acceleration/energy drift too large 6.22161243683618
+ 26.4917762073149 split increased to 2 itime 34421
+ itsplit 1
+ acceleration/energy drift too large 4.74802965128211
+ 15.6784351726067 split increased to 2 itime 35442
+ itsplit 1
+ acceleration/energy drift too large 2.50055411809802
+ 11.7019340359577 split increased to 2 itime 35702
+ itsplit 1
+ acceleration/energy drift too large 2.53031859291655
+ 12.3404663815627 split increased to 2 itime 37816
+ itsplit 1
+ acceleration/energy drift too large 9.82085647451978
+ 39.9247723905663 split increased to 2 itime 38088
+ itsplit 1
+ acceleration/energy drift too large 6.67888745942562
+ 19.8448911970909 split increased to 2 itime 38632
+ itsplit 1
+Velocities reset to random values, time 7999.80
+ acceleration/energy drift too large 2.76026156444874
+ 16.2099146456544 split increased to 2 itime 41882
+ itsplit 1
+ acceleration/energy drift too large 6.94273875483682
+ 25.5011378904418 split increased to 2 itime 42398
+ itsplit 1
+ acceleration/energy drift too large 7.83564823117075
+ 26.6692948939859 split increased to 2 itime 45733
+ itsplit 1
+ acceleration/energy drift too large 0.782434930224240
+ 18.7344740460716 split increased to 2 itime 45734
+ itsplit 1
+ acceleration/energy drift too large 8.56088387720293
+ 20.2607690557672 split increased to 2 itime 46225
+ itsplit 1
+ acceleration/energy drift too large 5.80269659338868
+ 23.2437094879834 split increased to 2 itime 49131
+ itsplit 1
+Velocities reset to random values, time 9999.80
+ acceleration/energy drift too large 8.77686307018883
+ 37.4402312204916 split increased to 2 itime 53866
+ itsplit 1
+ acceleration/energy drift too large 2.81519151429299
+ 15.2803378751927 split increased to 2 itime 55774
+ itsplit 1
+ acceleration/energy drift too large 8.46452367604851
+ 25.8365274449585 split increased to 2 itime 56397
+ itsplit 1
+ acceleration/energy drift too large 1.34491596843367
+ 10.2775389787093 split increased to 2 itime 59270
+ itsplit 1
+ acceleration/energy drift too large 7.75226500760741
+ 38.2131723793801 split increased to 2 itime 59356
+ itsplit 1
+ acceleration/energy drift too large 1.48971756059855
+ 13.5201920442618 split increased to 2 itime 59605
+ itsplit 1
+Velocities reset to random values, time 11999.80
+ acceleration/energy drift too large 8.57363005798018
+ 41.2456364199987 split increased to 2 itime 60248
+ itsplit 1
+ acceleration/energy drift too large 11.9986965407491
+ 65.8497755775950 split increased to 2 itime 61110
+ itsplit 1
+ acceleration/energy drift too large 2.60588490269759
+ 12.3019935974237 split increased to 4 itime 61110
+ itsplit 1
+ acceleration/energy drift too large 5.98059840032270
+ 13.0494829491822 split increased to 2 itime 61849
+ itsplit 1
+ acceleration/energy drift too large 7.02312220095992
+ 22.4426638230210 split increased to 2 itime 63719
+ itsplit 1
+ acceleration/energy drift too large 11.1061861414366
+ 53.4961183519864 split increased to 2 itime 67834
+ itsplit 1
+ acceleration/energy drift too large 5.16826604634637
+ 14.4482833749314 split increased to 2 itime 68614
+ itsplit 1
+Velocities reset to random values, time 13999.80
+ acceleration/energy drift too large 4.99923567700219
+ 22.5200157068799 split increased to 2 itime 71472
+ itsplit 1
+ acceleration/energy drift too large 7.94492371107991
+ 20.0643680847791 split increased to 2 itime 71591
+ itsplit 1
+ acceleration/energy drift too large 9.82200886690138
+ 49.1768178857061 split increased to 2 itime 73467
+ itsplit 1
+Velocities reset to random values, time 15999.80
+ acceleration/energy drift too large 7.79123393914190
+ 28.7455179074731 split increased to 2 itime 80563
+ itsplit 1
+ acceleration/energy drift too large 5.82844167270155
+ 14.3639158488063 split increased to 2 itime 82012
+ itsplit 1
+ acceleration/energy drift too large 8.83171278828639
+ 41.1693620449344 split increased to 2 itime 83287
+ itsplit 1
+ acceleration/energy drift too large 2.37555843200184
+ 11.8847061630356 split increased to 2 itime 83288
+ itsplit 1
+ acceleration/energy drift too large 4.43440510987553
+ 13.7685954131646 split increased to 2 itime 88198
+ itsplit 1
+Velocities reset to random values, time 17999.80
+ acceleration/energy drift too large 4.01414736808228
+ 11.3795504606819 split increased to 2 itime 91021
+ itsplit 1
+ acceleration/energy drift too large 9.61081890915478
+ 47.2769703317649 split increased to 2 itime 92691
+ itsplit 1
+ acceleration/energy drift too large 4.04035058721866
+ 10.7202224654412 split increased to 2 itime 97876
+ itsplit 1
+Velocities reset to random values, time 19999.80
+ REMD synchro at 100000
+ ntwx_cache 1 1 1 1 1 1 1 1
+ MIN ii_write= 1
+ REMD gather times= 35.8203125000000 0.000000000000000E+000
+ REMD writing rst time= 0.000000000000000E+000
+ REMD writing traj time= 0.000000000000000E+000
+ NREP 16
+ACC 1 250.00000 0.00000 1
+ACC 2 260.00000 1.00000 1
+ACC 3 270.00000 0.00000 1
+ACC 4 280.00000 1.00000 1
+ACC 5 290.00000 0.00000 1
+ACC 6 300.00000 0.00000 1
+ACC 7 310.00000 1.00000 1
+ REMD scatter time= 0.000000000000000E+000
+ REMD exchange time= 3.906250000000000E-003
+ acceleration/energy drift too large 4.89252535407067
+ 16.1651653527217 split increased to 2 itime 101715
+ itsplit 1
+ acceleration/energy drift too large 7.71511334844823
+ 14.5538747056148 split increased to 2 itime 102404
+ itsplit 1
+ acceleration/energy drift too large 5.37367019338214
+ 14.3609639633479 split increased to 2 itime 105360
+ itsplit 1
+Velocities reset to random values, time 21999.80
+ acceleration/energy drift too large 5.70996601589260
+ 16.0961868543362 split increased to 2 itime 110838
+ itsplit 1
+ acceleration/energy drift too large 6.60417952464575
+ 24.0284026625876 split increased to 2 itime 111846
+ itsplit 1
+ acceleration/energy drift too large 4.69014229442755
+ 18.3589866204330 split increased to 2 itime 113384
+ itsplit 1
+ acceleration/energy drift too large 7.71786768768469
+ 24.2646950558041 split increased to 2 itime 113458
+ itsplit 1
+ acceleration/energy drift too large 5.40900875753518
+ 11.1070194981679 split increased to 2 itime 118569
+ itsplit 1
+ acceleration/energy drift too large 5.62680815506241
+ 12.1162345082475 split increased to 2 itime 119633
+ itsplit 1
+Velocities reset to random values, time 23999.80
+ acceleration/energy drift too large 3.26009596489821
+ 16.0629568742864 split increased to 2 itime 125211
+ itsplit 1
+ acceleration/energy drift too large 6.80060350055030
+ 16.6785546562647 split increased to 2 itime 127479
+ itsplit 1
+ acceleration/energy drift too large 4.91600791108303
+ 14.8566238299350 split increased to 2 itime 127638
+ itsplit 1
+ acceleration/energy drift too large 6.91451069124532
+ 21.8972932842505 split increased to 2 itime 128164
+ itsplit 1
+ acceleration/energy drift too large 4.92507006777148
+ 15.2436442865811 split increased to 2 itime 129227
+ itsplit 1
+ acceleration/energy drift too large 6.96484866334159
+ 18.9791603143607 split increased to 2 itime 129820
+ itsplit 1
+Velocities reset to random values, time 25999.80
+ acceleration/energy drift too large 7.45056527751399
+ 15.8993402779271 split increased to 2 itime 131915
+ itsplit 1
+ acceleration/energy drift too large 9.27425899925672
+ 37.5216457604321 split increased to 2 itime 132219
+ itsplit 1
+ acceleration/energy drift too large 9.39184476074993
+ 40.5798472981761 split increased to 2 itime 132270
+ itsplit 1
+ acceleration/energy drift too large 8.44507074786582
+ 34.2621568441437 split increased to 2 itime 137662
+ itsplit 1
+Velocities reset to random values, time 27999.80
+ acceleration/energy drift too large 8.36245564711165
+ 35.5844371880894 split increased to 2 itime 141293
+ itsplit 1
+ acceleration/energy drift too large 6.59096086687037
+ 19.1436493642670 split increased to 2 itime 141714
+ itsplit 1
+ acceleration/energy drift too large 9.09021364242806
+ 46.5960331038827 split increased to 2 itime 145799
+ itsplit 1
+ acceleration/energy drift too large 9.36874222012710
+ 25.0967123642648 split increased to 2 itime 146601
+ itsplit 1
+ acceleration/energy drift too large 6.01173806931324
+ 10.9884950783542 split increased to 2 itime 147939
+ itsplit 1
+ acceleration/energy drift too large 2.41971520206310
+ 11.3443466462981 split increased to 2 itime 149223
+ itsplit 1
+Velocities reset to random values, time 29999.80
+ acceleration/energy drift too large 6.75957500116144
+ 33.4297167955104 split increased to 2 itime 154164
+ itsplit 1
+ acceleration/energy drift too large 7.82359617138981
+ 29.3664570733381 split increased to 2 itime 156294
+ itsplit 1
+ acceleration/energy drift too large 7.84961185108202
+ 30.5374479903733 split increased to 2 itime 158740
+ itsplit 1
+ acceleration/energy drift too large 1.18032490283914
+ 11.8937753473152 split increased to 2 itime 158741
+ itsplit 1
+ acceleration/energy drift too large 8.17564834243562
+ 20.6479243754346 split increased to 2 itime 158754
+ itsplit 1
+Velocities reset to random values, time 31999.80
+ acceleration/energy drift too large 9.35215546729979
+ 40.8357339570788 split increased to 2 itime 160184
+ itsplit 1
+ acceleration/energy drift too large 4.56922707050231
+ 10.7608413316445 split increased to 2 itime 162213
+ itsplit 1
+ acceleration/energy drift too large 3.56151586327467
+ 10.3891869741882 split increased to 2 itime 164080
+ itsplit 1
+ acceleration/energy drift too large 5.15368972935594
+ 12.4281359253460 split increased to 2 itime 164588
+ itsplit 1
+ acceleration/energy drift too large 9.21359592076685
+ 33.2667358403823 split increased to 2 itime 165810
+ itsplit 1
+Velocities reset to random values, time 33999.80
+ acceleration/energy drift too large 4.08672681103092
+ 11.5638686758799 split increased to 2 itime 171120
+ itsplit 1
+ acceleration/energy drift too large 3.93396405840229
+ 11.6084177058105 split increased to 2 itime 178084
+ itsplit 1
+ acceleration/energy drift too large 10.6963980055373
+ 70.2804200237435 split increased to 2 itime 179705
+ itsplit 1
+Velocities reset to random values, time 35999.80
+ acceleration/energy drift too large 4.24945491006133
+ 10.4374398390279 split increased to 2 itime 180119
+ itsplit 1
+ acceleration/energy drift too large 5.58115471837639
+ 17.1786623604355 split increased to 2 itime 181962
+ itsplit 1
+ acceleration/energy drift too large 6.24721305713827
+ 20.3668632369702 split increased to 2 itime 185351
+ itsplit 1
+ acceleration/energy drift too large 4.79922694050550
+ 10.1870011980402 split increased to 2 itime 186901
+ itsplit 1
+ acceleration/energy drift too large 13.7478300021710
+ 91.0998550019934 split increased to 2 itime 188799
+ itsplit 1
+ acceleration/energy drift too large 4.00200927534877
+ 10.4357505583174 split increased to 2 itime 189129
+ itsplit 1
+ acceleration/energy drift too large 4.49904659741736
+ 14.4851554326298 split increased to 2 itime 189787
+ itsplit 1
+ acceleration/energy drift too large 2.63352653178519
+ 17.5153138741427 split increased to 2 itime 189926
+ itsplit 1
+Velocities reset to random values, time 37999.80
+ acceleration/energy drift too large 2.15971555320186
+ 12.0927111165488 split increased to 2 itime 191438
+ itsplit 1
+ acceleration/energy drift too large 5.11488518385311
+ 12.6510033583978 split increased to 2 itime 191552
+ itsplit 1
+ acceleration/energy drift too large 6.71785908127635
+ 29.4698223327966 split increased to 2 itime 194791
+ itsplit 1
+ acceleration/energy drift too large 6.48587913575991
+ 25.1388882565480 split increased to 2 itime 196417
+ itsplit 1
+Velocities reset to random values, time 39999.80
+ REMD synchro at 200000
+ ntwx_cache 1 1 1 1 1 1 1 1
+ MIN ii_write= 1
+ REMD gather times= 71.3125000000000 0.000000000000000E+000
+ REMD writing rst time= 3.906250000000000E-003
+ REMD writing traj time= 0.000000000000000E+000
+ NREP 16
+ACC 1 250.00000 0.00000 2
+ACC 2 260.00000 1.00000 2
+ACC 3 270.00000 0.00000 2
+ACC 4 280.00000 0.50000 2
+ACC 5 290.00000 0.50000 2
+ACC 6 300.00000 0.00000 2
+ACC 7 310.00000 1.00000 2
+ REMD scatter time= 0.000000000000000E+000
+ REMD exchange time= 3.906250000000000E-003
+ acceleration/energy drift too large 5.04986959202015
+ 17.4423959027605 split increased to 2 itime 200453
+ itsplit 1
+ acceleration/energy drift too large 1.77120798243602
+ 14.0383236025490 split increased to 2 itime 200868
+ itsplit 1
+ acceleration/energy drift too large 7.06139868639983
+ 40.4883518399707 split increased to 2 itime 201059
+ itsplit 1
+ acceleration/energy drift too large 3.61119911032072
+ 10.3704621121687 split increased to 2 itime 204048
+ itsplit 1
+ acceleration/energy drift too large 5.83867945112137
+ 14.5248846021839 split increased to 2 itime 204843
+ itsplit 1
+ acceleration/energy drift too large 7.84194152794477
+ 35.1685466291038 split increased to 2 itime 209391
+ itsplit 1
+Velocities reset to random values, time 41999.80
+ acceleration/energy drift too large 6.47067855303554
+ 18.6943386246348 split increased to 2 itime 210412
+ itsplit 1
+ acceleration/energy drift too large 3.48583219935949
+ 12.6107197644507 split increased to 2 itime 211341
+ itsplit 1
+ acceleration/energy drift too large 4.72229409882591
+ 16.5838798171601 split increased to 2 itime 212797
+ itsplit 1
+ acceleration/energy drift too large 4.76762352198106
+ 14.0830207487805 split increased to 2 itime 214292
+ itsplit 1
+ acceleration/energy drift too large 7.76850500615964
+ 26.9398599462844 split increased to 2 itime 214699
+ itsplit 1
+ acceleration/energy drift too large 0.689801579848072
+ 10.3029318731357 split increased to 2 itime 216506
+ itsplit 1
+ acceleration/energy drift too large 5.12052281477349
+ 27.3311938058947 split increased to 2 itime 217205
+ itsplit 1
+ acceleration/energy drift too large 3.05356589478615
+ 18.9360326681612 split increased to 2 itime 217683
+ itsplit 1
+ acceleration/energy drift too large 1.73186194377800
+ 16.0554162672545 split increased to 2 itime 218057
+ itsplit 1
+ acceleration/energy drift too large 2.32285477862741
+ 11.1026929280745 split increased to 2 itime 218773
+ itsplit 1
+ acceleration/energy drift too large 3.65549288541357
+ 16.6458499238341 split increased to 2 itime 219390
+ itsplit 1
+ acceleration/energy drift too large 5.18715372201414
+ 10.8093805823300 split increased to 2 itime 219922
+ itsplit 1
+Velocities reset to random values, time 43999.80
+ acceleration/energy drift too large 2.95447992286656
+ 12.7652994902160 split increased to 2 itime 220760
+ itsplit 1
+ acceleration/energy drift too large 2.19720813832940
+ 10.7163808859348 split increased to 2 itime 222985
+ itsplit 1
+ acceleration/energy drift too large 2.35503101882773
+ 10.4528995583693 split increased to 2 itime 223502
+ itsplit 1
+ acceleration/energy drift too large 5.60633372113346
+ 20.2046253665332 split increased to 2 itime 225519
+ itsplit 1
+ acceleration/energy drift too large 4.09952203419512
+ 12.6995151274614 split increased to 2 itime 225845
+ itsplit 1
+ acceleration/energy drift too large 3.58490772926469
+ 13.9832460465008 split increased to 2 itime 226427
+ itsplit 1
+ acceleration/energy drift too large 4.85636683302399
+ 17.2042074214705 split increased to 2 itime 226705
+ itsplit 1
+ acceleration/energy drift too large 2.76912420851851
+ 10.4879736432583 split increased to 2 itime 226791
+ itsplit 1
+ acceleration/energy drift too large 4.99401916369597
+ 12.4041423089320 split increased to 2 itime 228130
+ itsplit 1
+ acceleration/energy drift too large 5.52815849245301
+ 20.5182879241915 split increased to 2 itime 228750
+ itsplit 1
+ acceleration/energy drift too large 3.91152817196886
+ 16.3911533803617 split increased to 2 itime 229413
+ itsplit 1
+ acceleration/energy drift too large 3.35671070855631
+ 10.3577882038775 split increased to 2 itime 229637
+ itsplit 1
+Velocities reset to random values, time 45999.80
+ acceleration/energy drift too large 4.71773336271431
+ 12.3412921631413 split increased to 2 itime 231682
+ itsplit 1
+ acceleration/energy drift too large 6.46130904597427
+ 17.2600598523557 split increased to 2 itime 232079
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+ REMD synchro at 300000
+ ntwx_cache 1 1 1 1 1 1 1 1
+ MIN ii_write= 1
+ REMD gather times= 106.820312500000 0.000000000000000E+000
+ REMD writing rst time= 3.906250000000000E-003
+ REMD writing traj time= 0.000000000000000E+000
+ NREP 16
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+ REMD exchange time= 3.906250000000000E-003
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+ REMD synchro at 400000
+ ntwx_cache 1 1 1 1 1 1 1 1
+ MIN ii_write= 1
+ REMD gather times= 142.207031250000 0.000000000000000E+000
+ REMD writing rst time= 3.906250000000000E-003
+ REMD writing traj time= 0.000000000000000E+000
+ NREP 16
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+ REMD scatter time= 0.000000000000000E+000
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+ REMD synchro at 500000
+ ntwx_cache 1 1 1 1 1 1 1 1
+ MIN ii_write= 1
+ REMD gather times= 178.105468750000 0.000000000000000E+000
+ REMD writing rst time= 0.000000000000000E+000
+ REMD writing traj time= 3.906250000000000E-003
+ NREP 16
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+ REMD synchro at 600000
+ ntwx_cache 1 1 1 1 1 1 1 1
+ MIN ii_write= 1
+ REMD gather times= 214.503906250000 0.000000000000000E+000
+ REMD writing rst time= 3.906250000000000E-003
+ REMD writing traj time= 0.000000000000000E+000
+ NREP 16
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+ acceleration/energy drift too large 1.77872449938108
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+ REMD synchro at 700000
+ ntwx_cache 1 1 1 1 1 1 1 1
+ MIN ii_write= 1
+ REMD gather times= 249.984375000000 0.000000000000000E+000
+ REMD writing rst time= 0.000000000000000E+000
+ REMD writing traj time= 0.000000000000000E+000
+ NREP 16
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+ REMD scatter time= 0.000000000000000E+000
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+ itsplit 2
+Velocities reset to random values, time 159999.80
+ REMD synchro at 800000
+ ntwx_cache 1 1 1 1 1 1 1 1
+ MIN ii_write= 1
+ REMD gather times= 285.488281250000 0.000000000000000E+000
+ REMD writing rst time= 0.000000000000000E+000
+ REMD writing traj time= 3.906250000000000E-003
+ NREP 16
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+ REMD scatter time= 0.000000000000000E+000
+ REMD exchange time= 3.906250000000000E-003
+ acceleration/energy drift too large 6.38982616538168
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+ itsplit 1
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+ itsplit 1
+ acceleration/energy drift too large 5.47353447683182
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+ itsplit 1
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+ itsplit 1
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+ itsplit 1
+Velocities reset to random values, time 179999.80
+ REMD synchro at 900000
+ ntwx_cache 1 1 1 1 1 1 1 1
+ MIN ii_write= 1
+ REMD gather times= 321.027343750000 0.000000000000000E+000
+ REMD writing rst time= 0.000000000000000E+000
+ REMD writing traj time= 3.906250000000000E-003
+ NREP 16
+ACC 1 250.00000 0.55556 9
+ACC 2 260.00000 0.44444 9
+ACC 3 270.00000 0.55556 9
+ACC 4 280.00000 0.77778 9
+ACC 5 290.00000 0.44444 9
+ACC 6 300.00000 0.33333 9
+ACC 7 310.00000 0.66667 9
+ REMD scatter time= 0.000000000000000E+000
+ REMD exchange time= 3.906250000000000E-003
+ acceleration/energy drift too large 4.09600332175736
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+ itsplit 1
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+Velocities reset to random values, time 181999.80
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+ itsplit 1
+Velocities reset to random values, time 183999.80
+ acceleration/energy drift too large 5.77510767804689
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+ itsplit 1
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+Velocities reset to random values, time 185999.80
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+ acceleration/energy drift too large 3.36601164759325
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+ acceleration/energy drift too large 6.29744618912871
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+ itsplit 1
+ acceleration/energy drift too large 3.29188848530177
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+Velocities reset to random values, time 187999.80
+ acceleration/energy drift too large 7.45060497304771
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+ acceleration/energy drift too large 5.72086722335302
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+ acceleration/energy drift too large 9.26184595271055
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+Velocities reset to random values, time 191999.80
+ acceleration/energy drift too large 3.49304175291247
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+ acceleration/energy drift too large 1.97484843301173
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+Velocities reset to random values, time 193999.80
+ acceleration/energy drift too large 5.17842158002479
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+ acceleration/energy drift too large 5.92220392075999
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+ acceleration/energy drift too large 4.17534740318464
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+ acceleration/energy drift too large 5.40510523889666
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+ acceleration/energy drift too large 4.14969257993521
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+ itsplit 1
+ acceleration/energy drift too large 2.60673518803913
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+ itsplit 1
+ acceleration/energy drift too large 9.90346261107569
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+ acceleration/energy drift too large 2.70529752485715
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+ itsplit 1
+ acceleration/energy drift too large 3.70086774910857
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+ itsplit 1
+ acceleration/energy drift too large 4.20223748105699
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+ itsplit 1
+Velocities reset to random values, time 195999.80
+ acceleration/energy drift too large 5.01847171749209
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+ itsplit 1
+ acceleration/energy drift too large 4.33456351446850
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+ itsplit 1
+ acceleration/energy drift too large 3.80248481045070
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+ itsplit 1
+Velocities reset to random values, time 197999.80
+ acceleration/energy drift too large 2.42166593966305
+ 16.5283014395278 split increased to 2 itime 993525
+ itsplit 1
+ acceleration/energy drift too large 7.59241911177075
+ 26.9930930179384 split increased to 2 itime 995730
+ itsplit 1
+Velocities reset to random values, time 199999.80
+ REMD synchro at 1000000
+ ntwx_cache 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: 3.34586E+02
+ Stochastic MD setup: 0.00000E+00
+ Stochastic MD step setup: 0.00000E+00
+ MD steps: 3.56742E+02
+
+
+============================ End of MD calculation ===========================
+CG processor 0 is finishing work.
+ Total wall clock time 356.800781250000 sec
projects / unres.git / blobdiff