--- /dev/null
+--------------------------------------------------------------------------------
+ FILE ASSIGNMENT
+--------------------------------------------------------------------------------
+ Input file : 1L2Y_MD.inp
+ Output file : 1L2Y_MD.out_GB000
+
+ Sidechain potential file :
+ /users/adam/unres//PARAM/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_gap8g-sc
+ SCp potential file : /users/adam/unres//PARAM/scp.parm
+ Electrostatic potential file : /users/adam/unres//PARAM/electr_631Gdp.parm
+ Cumulant coefficient file :
+ /users/adam/unres//PARAM/fourier_opt.parm.1igd_hc_iter3_3
+ Torsional parameter file : /users/adam/unres//PARAM/torsion_631Gdp.parm
+ Double torsional parameter file :
+ /users/adam/unres//PARAM/torsion_double_631Gdp.parm
+ SCCOR parameter file : /users/adam/unres//PARAM/rotcorr_AM1.parm
+ Bond & inertia constant file : /users/adam/unres//PARAM/bond.parm
+ Bending parameter file : /users/adam/unres//PARAM/thetaml.5parm
+ Rotamer parameter file : /users/adam/unres//PARAM/scgauss.parm
+ Threading database : /users/adam/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 62
+ compiled Sun May 13 16:07:22 2012
+ compiled by adam@matrix.chem.cornell.edu
+ OS name: Linux
+ OS release: 2.6.34.9-69.fc13.x86_64
+ OS version: #1 SMP Tue May 3 09:23:03 UTC 2011
+ flags:
+ 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 ...
+ LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...
+ ARCH = LINUX
+ PP = /lib/cpp -P
+ object = unres.o arcos.o cartprint.o chainbuild...
+ GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ...
+ GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP...
+ E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR...
+ E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort...
+ ++++ 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 =============================
+
+
+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
+ j 2 k 3
++dist.constr 1 2 3 3.88 3.70E-02
+ j 2 k 4
++dist.constr 2 2 4 5.58 2.68E-02
+ j 2 k 5
++dist.constr 3 2 5 5.04 3.01E-02
+ j 2 k 6
++dist.constr 4 2 6 6.32 2.25E-02
+ j 2 k 7
++dist.constr 5 2 7 8.77 1.07E-02
+ j 2 k 8
++dist.constr 6 2 8 9.91 7.02E-03
+ j 2 k 9
++dist.constr 7 2 9 10.61 5.25E-03
+ j 2 k 10
++dist.constr 8 2 10 12.89 1.80E-03
+ j 3 k 4
++dist.constr 9 3 4 3.86 3.71E-02
+ j 3 k 5
++dist.constr 10 3 5 5.48 2.74E-02
+ j 3 k 6
++dist.constr 11 3 6 5.24 2.89E-02
+ j 3 k 7
++dist.constr 12 3 7 6.43 2.19E-02
+ j 3 k 8
++dist.constr 13 3 8 8.85 1.04E-02
+ j 3 k 9
++dist.constr 14 3 9 10.21 6.21E-03
+ j 3 k 10
++dist.constr 15 3 10 11.39 3.74E-03
+ j 4 k 5
++dist.constr 16 4 5 3.87 3.70E-02
+ j 4 k 6
++dist.constr 17 4 6 5.41 2.78E-02
+ j 4 k 7
++dist.constr 18 4 7 4.91 3.09E-02
+ j 4 k 8
++dist.constr 19 4 8 6.11 2.37E-02
+ j 4 k 9
++dist.constr 20 4 9 8.65 1.12E-02
+ j 4 k 10
++dist.constr 21 4 10 10.11 6.47E-03
+ j 5 k 6
++dist.constr 22 5 6 3.85 3.72E-02
+ j 5 k 7
++dist.constr 23 5 7 5.39 2.80E-02
+ j 5 k 8
++dist.constr 24 5 8 5.08 2.99E-02
+ j 5 k 9
++dist.constr 25 5 9 6.11 2.37E-02
+ j 5 k 10
++dist.constr 26 5 10 8.79 1.07E-02
+ j 6 k 7
++dist.constr 27 6 7 3.87 3.71E-02
+ j 6 k 8
++dist.constr 28 6 8 5.61 2.67E-02
+ j 6 k 9
++dist.constr 29 6 9 5.36 2.82E-02
+ j 6 k 10
++dist.constr 30 6 10 6.73 2.02E-02
+ j 7 k 8
++dist.constr 31 7 8 3.86 3.71E-02
+ j 7 k 9
++dist.constr 32 7 9 5.70 2.61E-02
+ j 7 k 10
++dist.constr 33 7 10 5.59 2.68E-02
+ j 8 k 9
++dist.constr 34 8 9 3.88 3.70E-02
+ j 8 k 10
++dist.constr 35 8 10 5.38 2.80E-02
+ j 9 k 10
++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
+Mesoscopic molecular dynamics (MD) calculation.
+
+********************************************************************************
+
+ Calling chainbuild
+====================MD calculation start====================
+ Initial velocities randomly generated
+ Initial velocities
+ 0 0.02267 0.06282 -0.18129 0.00000 0.00000 0.00000
+ 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+ 2 -0.36014 -0.22705 -0.00171 -0.06904 -0.02446 0.24778
+ 3 0.27655 0.20645 0.14150 0.26200 0.15105 0.09342
+ 4 0.10834 -0.11941 0.14712 0.10330 -0.09595 0.03277
+ 5 0.05798 -0.08974 0.08325 0.03879 0.02648 -0.14707
+ 6 0.01211 0.16444 -0.14711 -0.01628 0.11599 -0.16511
+ 7 -0.01010 -0.05513 0.03662 -0.18958 0.06429 0.04531
+ 8 -0.01799 0.13439 -0.04510 0.02318 0.10657 0.03722
+ 9 -0.26458 -0.01929 0.09531 -0.22533 -0.17075 -0.04594
+ 10 0.14062 -0.06051 -0.18363 0.20415 -0.15549 -0.17329
+ 11 -0.14145 0.13159 -0.00733 0.00000 0.00000 0.00000
+ 12 0.19745 -0.24261 0.01759 0.00000 0.00000 0.00000
+ 13 -0.15305 0.28008 0.07251 0.06558 0.14824 0.10057
+ 14 0.11104 -0.31941 0.15684 -0.02949 -0.09688 0.05398
+ 15 0.14534 0.10342 -0.23754 -0.13923 0.07952 0.07655
+ 16 -0.11969 0.14757 0.15002 0.00000 0.00000 0.00000
+ 17 -0.09007 -0.15856 -0.20234 -0.07955 -0.08516 -0.10245
+ 18 0.24139 0.09063 0.14043 -0.02074 0.10220 0.04907
+ 19 -0.14354 -0.07226 -0.29143 -0.12408 -0.06855 -0.02978
+ 20 0.28536 0.09023 0.56577 0.02348 0.16297 0.19270
+ 21 0.00000 0.00000 0.00000 -0.13725 -0.06434 -0.21957
+ 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+ Calling the zero-angular momentum subroutine
+ vcm right after adjustment:
+ 4.226504204090251E-017 -9.392231564645003E-018 4.083578941150001E-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) 3.86050 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 0.000 180.000 180.000
+GLY 12 3.864 100.181 -87.304 0.000 180.000 180.000
+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 0.000 180.000 180.000
+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 0.000 180.000 180.000
+ Potential energy and its components
+
+Virtual-chain energies:
+
+EVDW= -1.475487E+01 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 4.471415E+01 WEIGHT= 1.593040D+00 (SC-p)
+EES= -9.165378E+01 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= -3.362882E+01 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 6.750243E+02 WEIGHT= 1.000000D+00 (stretching)
+EBE= -3.261471E+01 WEIGHT= 1.138730D+00 (bending)
+ESC= 5.789477E+01 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 1.479510E+01 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= 1.006444E+00 WEIGHT= 1.570690D+00 (double torsional)
+EHPB= 2.258117E-31 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -6.528803E+01 WEIGHT= 4.288700D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -4.012900E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= 1.829789E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= 6.580750E-01 WEIGHT= 6.623000D-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= 6.628097E+02 (total)
+
+Initial:
+ Kinetic energy 3.07644E+01
+ potential energy 6.62810E+02
+ total energy 6.93574E+02
+
+ maximum acceleration 8.66045E+00
+
+ acceleration/energy drift too large 2.55087264268037
+ 32.6937280041890 split increased to 2 itime 1
+ itsplit 1
+ acceleration/energy drift too large 3.46046514538919
+ 22.4089114757382 split increased to 2 itime 2
+ itsplit 1
+ acceleration/energy drift too large 2.68756758379733
+ 16.1411636553980 split increased to 2 itime 4
+ itsplit 1
+ acceleration/energy drift too large 4.37791625852559
+ 20.7886366154004 split increased to 2 itime 5
+ itsplit 1
+ acceleration/energy drift too large 4.37428996521120
+ 12.3188361489523 split increased to 2 itime 6
+ itsplit 1
+ acceleration/energy drift too large 1.49999485559161
+ 12.1502262927439 split increased to 2 itime 7
+ itsplit 1
+ acceleration/energy drift too large 2.79909780013554
+ 10.3284713425675 split increased to 2 itime 10
+ itsplit 1
+ acceleration/energy drift too large 9.50262882133516
+ 46.8802439808811 split increased to 2 itime 734
+ itsplit 1
+Momenta zeroed out, time 199.80
+ acceleration/energy drift too large 4.46972753983188
+ 10.8939529579280 split increased to 2 itime 1048
+ itsplit 1
+ acceleration/energy drift too large 1.84292008822707
+ 10.8053571951255 split increased to 2 itime 1113
+ itsplit 1
+Momenta zeroed out, time 399.80
+ acceleration/energy drift too large 5.26865858412087
+ 11.0051243508093 split increased to 2 itime 2343
+ itsplit 1
+ acceleration/energy drift too large 2.75405933006426
+ 17.3686412088134 split increased to 2 itime 2365
+ itsplit 1
+ acceleration/energy drift too large 5.99120915332574
+ 30.7256752092533 split increased to 2 itime 2891
+ itsplit 1
+ acceleration/energy drift too large 1.63106153692137
+ 10.6418377894738 split increased to 2 itime 2892
+ itsplit 1
+Momenta zeroed out, time 599.80
+ acceleration/energy drift too large 11.0124867615202
+ 53.0205015520062 split increased to 2 itime 3316
+ itsplit 1
+Momenta zeroed out, time 799.80
+ acceleration/energy drift too large 2.81125461134422
+ 18.4165985150425 split increased to 2 itime 4326
+ itsplit 1
+ acceleration/energy drift too large 8.16542378541508
+ 32.8575399800021 split increased to 2 itime 4774
+ itsplit 1
+Momenta zeroed out, time 999.80
+Momenta zeroed out, time 1199.80
+ acceleration/energy drift too large 3.24468315751771
+ 10.5434024226684 split increased to 2 itime 6052
+ itsplit 1
+Momenta zeroed out, time 1399.80
+ acceleration/energy drift too large 4.35149980065049
+ 18.7052156980503 split increased to 2 itime 7068
+ itsplit 1
+ acceleration/energy drift too large 3.12496539909209
+ 13.9641864515392 split increased to 2 itime 7406
+ itsplit 1
+ acceleration/energy drift too large 5.70514598122943
+ 11.5287288135957 split increased to 2 itime 7979
+ itsplit 1
+Momenta zeroed out, time 1599.80
+Momenta zeroed out, time 1799.80
+Velocities reset to random values, time 1999.80
+Momenta zeroed out, time 1999.80
+ acceleration/energy drift too large 8.84944073833833
+ 32.5415866543979 split increased to 2 itime 10026
+ itsplit 1
+ acceleration/energy drift too large 3.69797204467851
+ 18.4122565514489 split increased to 2 itime 10715
+ itsplit 1
+Momenta zeroed out, time 2199.80
+ acceleration/energy drift too large 6.34303263306761
+ 24.3441739808826 split increased to 2 itime 11820
+ itsplit 1
+ acceleration/energy drift too large 4.56351349117983
+ 14.4559745569898 split increased to 2 itime 11822
+ itsplit 1
+Momenta zeroed out, time 2399.80
+ acceleration/energy drift too large 2.29996380396551
+ 13.4966341362515 split increased to 2 itime 12599
+ itsplit 1
+Momenta zeroed out, time 2599.80
+Momenta zeroed out, time 2799.80
+ acceleration/energy drift too large 2.18582479192268
+ 12.2751608120020 split increased to 2 itime 14659
+ itsplit 1
+Momenta zeroed out, time 2999.80
+ acceleration/energy drift too large 2.83317821320030
+ 14.9615892273124 split increased to 2 itime 15157
+ itsplit 1
+Momenta zeroed out, time 3199.80
+Momenta zeroed out, time 3399.80
+ acceleration/energy drift too large 6.79363071266278
+ 21.3074160084276 split increased to 2 itime 17605
+ itsplit 1
+ acceleration/energy drift too large 7.57002367119108
+ 18.5782952218462 split increased to 2 itime 17655
+ itsplit 1
+Momenta zeroed out, time 3599.80
+Momenta zeroed out, time 3799.80
+Velocities reset to random values, time 3999.80
+Momenta zeroed out, time 3999.80
+ acceleration/energy drift too large 3.24782326049374
+ 12.0163839965538 split increased to 2 itime 20099
+ itsplit 1
+Momenta zeroed out, time 4199.80
+Momenta zeroed out, time 4399.80
+ acceleration/energy drift too large 2.69266108028196
+ 10.8962847364253 split increased to 2 itime 22858
+ itsplit 1
+Momenta zeroed out, time 4599.80
+ acceleration/energy drift too large 10.1064735777936
+ 52.8518132928588 split increased to 2 itime 23539
+ itsplit 1
+Momenta zeroed out, time 4799.80
+ acceleration/energy drift too large 4.56744528079605
+ 14.1829807040269 split increased to 2 itime 24133
+ itsplit 1
+ acceleration/energy drift too large 7.71754295329302
+ 36.3300535264815 split increased to 2 itime 24149
+ itsplit 1
+ acceleration/energy drift too large 8.31802511020879
+ 33.8777725256349 split increased to 2 itime 24636
+ itsplit 1
+Momenta zeroed out, time 4999.80
+Momenta zeroed out, time 5199.80
+ acceleration/energy drift too large 4.08418917515375
+ 11.0494377992639 split increased to 2 itime 26104
+ itsplit 1
+Momenta zeroed out, time 5399.80
+ acceleration/energy drift too large 7.13143248509053
+ 22.9858542012854 split increased to 2 itime 27308
+ itsplit 1
+Momenta zeroed out, time 5599.80
+ acceleration/energy drift too large 5.47292258383634
+ 16.4632211734976 split increased to 2 itime 28001
+ itsplit 1
+Momenta zeroed out, time 5799.80
+Velocities reset to random values, time 5999.80
+Momenta zeroed out, time 5999.80
+ acceleration/energy drift too large 2.30985647109884
+ 11.3477482474135 split increased to 2 itime 30454
+ itsplit 1
+ acceleration/energy drift too large 8.40356184115025
+ 22.1537070769230 split increased to 2 itime 30522
+ itsplit 1
+ acceleration/energy drift too large 10.4122530967267
+ 48.0993219963724 split increased to 2 itime 30648
+ itsplit 1
+ acceleration/energy drift too large 8.17838867127764
+ 24.1115149627634 split increased to 2 itime 30651
+ itsplit 1
+Momenta zeroed out, time 6199.80
+ acceleration/energy drift too large 2.69079289134138
+ 20.4287839989401 split increased to 2 itime 31961
+ itsplit 1
+ acceleration/energy drift too large 3.32910960722228
+ 14.0207833679903 split increased to 2 itime 31974
+ itsplit 1
+Momenta zeroed out, time 6399.80
+ acceleration/energy drift too large 2.58050595469737
+ 19.1680409212314 split increased to 2 itime 32399
+ itsplit 1
+Momenta zeroed out, time 6599.80
+ acceleration/energy drift too large 9.89577671960100
+ 39.1009816831016 split increased to 2 itime 33551
+ itsplit 1
+ acceleration/energy drift too large 4.14440742056198
+ 25.1520003914380 split increased to 2 itime 33577
+ itsplit 1
+Momenta zeroed out, time 6799.80
+ acceleration/energy drift too large 7.20767992255575
+ 22.2969091662155 split increased to 2 itime 34000
+ itsplit 1
+ acceleration/energy drift too large 4.50811220137794
+ 13.2749838502840 split increased to 2 itime 34031
+ itsplit 1
+ acceleration/energy drift too large 7.31427860402805
+ 35.4149474379261 split increased to 2 itime 34149
+ itsplit 1
+ acceleration/energy drift too large 6.62569127274864
+ 17.1741001595627 split increased to 2 itime 34422
+ itsplit 1
+Momenta zeroed out, time 6999.80
+Momenta zeroed out, time 7199.80
+Momenta zeroed out, time 7399.80
+ acceleration/energy drift too large 2.69917574206609
+ 11.1252589865867 split increased to 2 itime 37576
+ itsplit 1
+Momenta zeroed out, time 7599.80
+ acceleration/energy drift too large 4.77158482218448
+ 18.8397375752379 split increased to 2 itime 38425
+ itsplit 1
+Momenta zeroed out, time 7799.80
+ acceleration/energy drift too large 2.43547045623956
+ 12.0784584664587 split increased to 2 itime 39740
+ itsplit 1
+ acceleration/energy drift too large 2.95089798557898
+ 16.8016937513942 split increased to 2 itime 39889
+ itsplit 1
+Velocities reset to random values, time 7999.80
+Momenta zeroed out, time 7999.80
+ acceleration/energy drift too large 9.65033203379723
+ 43.1327009185684 split increased to 2 itime 40246
+ itsplit 1
+ acceleration/energy drift too large 5.17554436547568
+ 12.3664376122273 split increased to 2 itime 40767
+ itsplit 1
+Momenta zeroed out, time 8199.80
+ acceleration/energy drift too large 3.42096226716759
+ 21.3961284308076 split increased to 2 itime 41569
+ itsplit 1
+Momenta zeroed out, time 8399.80
+ acceleration/energy drift too large 5.42400664920931
+ 26.5899544561993 split increased to 2 itime 42634
+ itsplit 1
+ acceleration/energy drift too large 4.79497007792608
+ 23.5850179493725 split increased to 2 itime 42866
+ itsplit 1
+Momenta zeroed out, time 8599.80
+ acceleration/energy drift too large 7.25576969581906
+ 10.7568374628526 split increased to 2 itime 43377
+ itsplit 1
+Momenta zeroed out, time 8799.80
+ acceleration/energy drift too large 5.47647520548121
+ 15.2520414151333 split increased to 2 itime 44524
+ itsplit 1
+ acceleration/energy drift too large 3.83888049532908
+ 22.6303107455405 split increased to 2 itime 44777
+ itsplit 1
+Momenta zeroed out, time 8999.80
+ acceleration/energy drift too large 2.08494153041873
+ 11.4827657841823 split increased to 2 itime 45722
+ itsplit 1
+Momenta zeroed out, time 9199.80
+ acceleration/energy drift too large 3.10602269185193
+ 17.4977397482563 split increased to 2 itime 46127
+ itsplit 1
+Momenta zeroed out, time 9399.80
+Momenta zeroed out, time 9599.80
+Momenta zeroed out, time 9799.80
+ acceleration/energy drift too large 6.05289422361522
+ 17.5642647690360 split increased to 2 itime 49085
+ itsplit 1
+ acceleration/energy drift too large 5.46915886406872
+ 33.9858416476805 split increased to 2 itime 49096
+ itsplit 1
+Velocities reset to random values, time 9999.80
+Momenta zeroed out, time 9999.80
+ acceleration/energy drift too large 3.49123620507442
+ 12.4464436285169 split increased to 2 itime 50236
+ itsplit 1
+ acceleration/energy drift too large 2.64770389596469
+ 13.0822602668641 split increased to 2 itime 50243
+ itsplit 1
+ acceleration/energy drift too large 3.94802016068076
+ 24.5933948570436 split increased to 2 itime 50569
+ itsplit 1
+ acceleration/energy drift too large 3.42422375223837
+ 13.6866680214338 split increased to 2 itime 50888
+ itsplit 1
+Momenta zeroed out, time 10199.80
+ acceleration/energy drift too large 6.15996513440019
+ 13.8697549317385 split increased to 2 itime 51869
+ itsplit 1
+Momenta zeroed out, time 10399.80
+ acceleration/energy drift too large 4.21458973388568
+ 10.9277041778554 split increased to 2 itime 52151
+ itsplit 1
+ acceleration/energy drift too large 2.16634198727088
+ 10.0548985465606 split increased to 2 itime 52542
+ itsplit 1
+Momenta zeroed out, time 10599.80
+Momenta zeroed out, time 10799.80
+ acceleration/energy drift too large 7.62186802310461
+ 36.8670298848681 split increased to 2 itime 54471
+ itsplit 1
+ acceleration/energy drift too large 6.12152761417365
+ 14.8554302274970 split increased to 2 itime 54476
+ itsplit 1
+Momenta zeroed out, time 10999.80
+Momenta zeroed out, time 11199.80
+Momenta zeroed out, time 11399.80
+ acceleration/energy drift too large 3.06462327947633
+ 12.2710340238113 split increased to 2 itime 57296
+ itsplit 1
+Momenta zeroed out, time 11599.80
+ acceleration/energy drift too large 2.55799400138750
+ 11.1502318968094 split increased to 2 itime 58544
+ itsplit 1
+ acceleration/energy drift too large 2.24446813279950
+ 10.0251330990616 split increased to 2 itime 58545
+ itsplit 1
+Momenta zeroed out, time 11799.80
+ acceleration/energy drift too large 4.58933224709186
+ 13.4554689452538 split increased to 2 itime 59460
+ itsplit 1
+Velocities reset to random values, time 11999.80
+Momenta zeroed out, time 11999.80
+ acceleration/energy drift too large 7.63250067577254
+ 16.9714786953628 split increased to 2 itime 60576
+ itsplit 1
+Momenta zeroed out, time 12199.80
+Momenta zeroed out, time 12399.80
+ acceleration/energy drift too large 13.7187383594315
+ 104.116420486003 split increased to 2 itime 62361
+ itsplit 1
+ acceleration/energy drift too large 3.00820384210628
+ 20.6657928734686 split increased to 4 itime 62361
+ itsplit 2
+Momenta zeroed out, time 12599.80
+ acceleration/energy drift too large 5.19504007862750
+ 12.6891890066174 split increased to 2 itime 63312
+ itsplit 1
+ acceleration/energy drift too large 12.3102096835020
+ 57.5391650318589 split increased to 2 itime 63431
+ itsplit 1
+Momenta zeroed out, time 12799.80
+ acceleration/energy drift too large 4.96733200974131
+ 17.6329520190959 split increased to 2 itime 64156
+ itsplit 1
+ acceleration/energy drift too large 12.3174932890339
+ 84.6188230234831 split increased to 2 itime 64555
+ itsplit 1
+Momenta zeroed out, time 12999.80
+ acceleration/energy drift too large 11.9815194609758
+ 67.4010408967585 split increased to 2 itime 65084
+ itsplit 1
+ acceleration/energy drift too large 6.12096174470431
+ 13.2616727986377 split increased to 2 itime 65759
+ itsplit 1
+Momenta zeroed out, time 13199.80
+ acceleration/energy drift too large 4.87273465913751
+ 12.7384106322641 split increased to 2 itime 66065
+ itsplit 1
+ acceleration/energy drift too large 4.70808555153084
+ 19.3080087054541 split increased to 2 itime 66538
+ itsplit 1
+Momenta zeroed out, time 13399.80
+ acceleration/energy drift too large 2.28916283219514
+ 14.8246757437743 split increased to 2 itime 67691
+ itsplit 1
+Momenta zeroed out, time 13599.80
+Momenta zeroed out, time 13799.80
+Velocities reset to random values, time 13999.80
+Momenta zeroed out, time 13999.80
+ acceleration/energy drift too large 2.86639781512717
+ 11.0199884978167 split increased to 2 itime 70972
+ itsplit 1
+ acceleration/energy drift too large 3.03537137025516
+ 14.6628410389317 split increased to 2 itime 70996
+ itsplit 1
+Momenta zeroed out, time 14199.80
+ acceleration/energy drift too large 5.29554908330285
+ 25.0124210434791 split increased to 2 itime 71439
+ itsplit 1
+ acceleration/energy drift too large 3.69220225499912
+ 12.1390437811030 split increased to 2 itime 71777
+ itsplit 1
+Momenta zeroed out, time 14399.80
+Momenta zeroed out, time 14599.80
+ acceleration/energy drift too large 7.70666596297863
+ 26.8820355787156 split increased to 2 itime 73838
+ itsplit 1
+ acceleration/energy drift too large 3.95227496117857
+ 14.4885374898892 split increased to 2 itime 73935
+ itsplit 1
+Momenta zeroed out, time 14799.80
+ acceleration/energy drift too large 7.47316693592574
+ 15.4962691511726 split increased to 2 itime 74351
+ itsplit 1
+ acceleration/energy drift too large 7.84472134508457
+ 22.0460596913311 split increased to 2 itime 74500
+ itsplit 1
+Momenta zeroed out, time 14999.80
+ acceleration/energy drift too large 6.05983402311077
+ 16.1158207228168 split increased to 2 itime 75165
+ itsplit 1
+ acceleration/energy drift too large 4.65578309980038
+ 10.1811231870714 split increased to 2 itime 75207
+ itsplit 1
+ acceleration/energy drift too large 11.2134656945510
+ 60.3921220910924 split increased to 2 itime 75604
+ itsplit 1
+Momenta zeroed out, time 15199.80
+Momenta zeroed out, time 15399.80
+ acceleration/energy drift too large 5.48484097748621
+ 20.1513827651935 split increased to 2 itime 77940
+ itsplit 1
+Momenta zeroed out, time 15599.80
+ acceleration/energy drift too large 3.60427665703268
+ 12.3221675039478 split increased to 2 itime 78456
+ itsplit 1
+ acceleration/energy drift too large 3.74717734131940
+ 10.8887068682558 split increased to 2 itime 78482
+ itsplit 1
+ acceleration/energy drift too large 4.88977623878677
+ 20.3468493383722 split increased to 2 itime 78525
+ itsplit 1
+ acceleration/energy drift too large 6.72372878353941
+ 40.7450956293170 split increased to 2 itime 78539
+ itsplit 1
+Momenta zeroed out, time 15799.80
+Velocities reset to random values, time 15999.80
+Momenta zeroed out, time 15999.80
+ acceleration/energy drift too large 4.14465343872254
+ 17.4886428333780 split increased to 2 itime 80021
+ itsplit 1
+ acceleration/energy drift too large 7.26693227327015
+ 25.6220925463911 split increased to 2 itime 80242
+ itsplit 1
+ acceleration/energy drift too large 7.50604528296849
+ 25.8035201026979 split increased to 2 itime 80689
+ itsplit 1
+Momenta zeroed out, time 16199.80
+ acceleration/energy drift too large 6.10186519309328
+ 24.1430315269099 split increased to 2 itime 81206
+ itsplit 1
+ acceleration/energy drift too large 7.70431328064846
+ 21.6351634190560 split increased to 2 itime 81480
+ itsplit 1
+Momenta zeroed out, time 16399.80
+Momenta zeroed out, time 16599.80
+ acceleration/energy drift too large 5.95846954713720
+ 22.5502320221757 split increased to 2 itime 83411
+ itsplit 1
+Momenta zeroed out, time 16799.80
+ acceleration/energy drift too large 9.95393702859785
+ 36.3268009597508 split increased to 2 itime 84850
+ itsplit 1
+ acceleration/energy drift too large 8.268328713148287E-002
+ 12.1485116829839 split increased to 2 itime 84851
+ itsplit 1
+Momenta zeroed out, time 16999.80
+ acceleration/energy drift too large 6.31915246575869
+ 13.9069049798784 split increased to 2 itime 85150
+ itsplit 1
+Momenta zeroed out, time 17199.80
+ acceleration/energy drift too large 4.55740545840354
+ 26.2716486843475 split increased to 2 itime 86135
+ itsplit 1
+ acceleration/energy drift too large 4.72277077535314
+ 19.7296595360126 split increased to 2 itime 86729
+ itsplit 1
+Momenta zeroed out, time 17399.80
+ acceleration/energy drift too large 3.70896362453947
+ 21.0434371441489 split increased to 2 itime 87243
+ itsplit 1
+ acceleration/energy drift too large 3.81176182648610
+ 14.8002853377716 split increased to 2 itime 87247
+ itsplit 1
+ acceleration/energy drift too large 14.4773760934135
+ 83.1655912439923 split increased to 2 itime 87568
+ itsplit 1
+ acceleration/energy drift too large 6.43669498190039
+ 24.7103822728398 split increased to 2 itime 87661
+ itsplit 1
+ acceleration/energy drift too large 5.11389947774336
+ 19.0242480258553 split increased to 2 itime 87677
+ itsplit 1
+ acceleration/energy drift too large 3.99454746273189
+ 17.8993661631168 split increased to 2 itime 87789
+ itsplit 1
+Momenta zeroed out, time 17599.80
+ acceleration/energy drift too large 5.83665110942287
+ 22.2993729258181 split increased to 2 itime 88167
+ itsplit 1
+Momenta zeroed out, time 17799.80
+ acceleration/energy drift too large 9.59495595491184
+ 41.2168986306612 split increased to 2 itime 89070
+ itsplit 1
+ acceleration/energy drift too large 0.849526388619848
+ 10.2858827289395 split increased to 2 itime 89071
+ itsplit 1
+ acceleration/energy drift too large 4.89454747474185
+ 21.7091434539059 split increased to 2 itime 89805
+ itsplit 1
+Velocities reset to random values, time 17999.80
+Momenta zeroed out, time 17999.80
+Momenta zeroed out, time 18199.80
+ acceleration/energy drift too large 10.5006786925324
+ 51.6653726543636 split increased to 2 itime 91104
+ itsplit 1
+Momenta zeroed out, time 18399.80
+ acceleration/energy drift too large 2.80337943348287
+ 18.1369627095848 split increased to 2 itime 92769
+ itsplit 1
+Momenta zeroed out, time 18599.80
+ acceleration/energy drift too large 3.93078260288875
+ 19.0538307986456 split increased to 2 itime 93437
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+ acceleration/energy drift too large 8.17889359123504
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+ itsplit 1
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+Velocities reset to random values, time 193999.80
+Momenta zeroed out, time 193999.80
+ acceleration/energy drift too large 2.66981212837774
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+ itsplit 1
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+ itsplit 1
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+Momenta zeroed out, time 194399.80
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+Momenta zeroed out, time 194599.80
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+ acceleration/energy drift too large 4.62735066130945
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+ acceleration/energy drift too large 3.38539368716403
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+ itsplit 1
+Momenta zeroed out, time 195199.80
+Momenta zeroed out, time 195399.80
+ acceleration/energy drift too large 4.30960849740827
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+ itsplit 1
+Momenta zeroed out, time 195599.80
+ acceleration/energy drift too large 4.77795927309439
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+ itsplit 1
+Momenta zeroed out, time 195799.80
+ acceleration/energy drift too large 4.03055348966132
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+ itsplit 1
+Velocities reset to random values, time 195999.80
+Momenta zeroed out, time 195999.80
+ acceleration/energy drift too large 6.32320040493006
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+ itsplit 1
+ acceleration/energy drift too large 5.90228293099282
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+ itsplit 1
+ acceleration/energy drift too large 5.41736278357048
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+ itsplit 1
+ acceleration/energy drift too large 5.23782531459072
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+Momenta zeroed out, time 196199.80
+ acceleration/energy drift too large 3.21218443723267
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+ itsplit 1
+ acceleration/energy drift too large 5.30549198974404
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+ itsplit 1
+ acceleration/energy drift too large 7.59465450479646
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+ itsplit 1
+Momenta zeroed out, time 196399.80
+ acceleration/energy drift too large 4.37374425931489
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+ itsplit 1
+ acceleration/energy drift too large 4.03815444247837
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+ itsplit 1
+Momenta zeroed out, time 196599.80
+ acceleration/energy drift too large 5.14203290101132
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+ itsplit 1
+ acceleration/energy drift too large 4.24958500731640
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+Momenta zeroed out, time 196799.80
+ acceleration/energy drift too large 7.25486059955028
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+ itsplit 1
+ acceleration/energy drift too large 6.41566401169221
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+ itsplit 1
+Momenta zeroed out, time 196999.80
+ acceleration/energy drift too large 3.96678067724843
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+ itsplit 1
+ acceleration/energy drift too large 5.30564465827080
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+ itsplit 1
+Momenta zeroed out, time 197199.80
+ acceleration/energy drift too large 9.32405421847341
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+ itsplit 1
+Momenta zeroed out, time 197399.80
+ acceleration/energy drift too large 2.14783069450404
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+ itsplit 1
+Momenta zeroed out, time 197599.80
+ acceleration/energy drift too large 3.89760407274711
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+ itsplit 1
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+ itsplit 1
+Momenta zeroed out, time 197799.80
+Velocities reset to random values, time 197999.80
+Momenta zeroed out, time 197999.80
+ acceleration/energy drift too large 5.49856276898689
+ 31.0414742123125 split increased to 2 itime 990743
+ itsplit 1
+Momenta zeroed out, time 198199.80
+ acceleration/energy drift too large 5.59671515799239
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+ itsplit 1
+ acceleration/energy drift too large 2.84581888721821
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+ itsplit 1
+Momenta zeroed out, time 198399.80
+Momenta zeroed out, time 198599.80
+ acceleration/energy drift too large 4.64479080779839
+ 21.8466762442867 split increased to 2 itime 993629
+ itsplit 1
+ acceleration/energy drift too large 6.82402227563620
+ 22.2706159204311 split increased to 2 itime 993782
+ itsplit 1
+ acceleration/energy drift too large 6.19027212417785
+ 12.1154048341108 split increased to 2 itime 993791
+ itsplit 1
+Momenta zeroed out, time 198799.80
+ acceleration/energy drift too large 3.07391137645039
+ 10.7534323758247 split increased to 2 itime 994750
+ itsplit 1
+ acceleration/energy drift too large 11.2290426111836
+ 52.8739085717300 split increased to 2 itime 994902
+ itsplit 1
+Momenta zeroed out, time 198999.80
+Momenta zeroed out, time 199199.80
+Momenta zeroed out, time 199399.80
+Momenta zeroed out, time 199599.80
+ acceleration/energy drift too large 4.32656617983264
+ 11.6309346962704 split increased to 2 itime 998227
+ itsplit 1
+ acceleration/energy drift too large 4.32019064515807
+ 10.2575453500707 split increased to 2 itime 998368
+ itsplit 1
+ acceleration/energy drift too large 4.46737142272291
+ 14.8570906157195 split increased to 2 itime 998440
+ itsplit 1
+Momenta zeroed out, time 199799.80
+ acceleration/energy drift too large 7.01889905161273
+ 14.0246647551686 split increased to 2 itime 999119
+ itsplit 1
+Velocities reset to random values, time 199999.80
+Momenta zeroed out, time 199999.80
+
+
+=================================== Timing ===================================
+
+ MD calculations setup: 3.90625E-03
+ Energy & gradient evaluation: 3.06270E+02
+ Stochastic MD setup: 0.00000E+00
+ Stochastic MD step setup: 0.00000E+00
+ MD steps: 3.24109E+02
+
+
+============================ End of MD calculation ===========================
+CG processor 0 is finishing work.
+ Total wall clock time 330.054687500000 sec