 >>>>>>>>>>>>>>>>          CRYOFF           <<<<<<<<<<<<<<
 >>>>>>>>>>>>>> CReate Your Own Force Field <<<<<<<<<<<<<<
 >>>>>>>>>>>>>>>>    Group of Feng Wang     <<<<<<<<<<<<<<
 >>>>>>>>>>>>>>>>        Jicun    Li        <<<<<<<<<<<<<<
 >>>>>>>>>>>>>>>>        Zhonghua Ma        <<<<<<<<<<<<<<
 >>>>>>>>>>>>>>>>        Ying     Yuan      <<<<<<<<<<<<<<
 >>>>>>>>>>>>>>>>        Feng     Wang      <<<<<<<<<<<<<<
 >>>>>>>>>>>>>>>>       Version 4.1.0         <<<<<<<<<<<<<<
 


 >> Running in MPI Mode over           40  CPUs
    Name of Input File:            inter.ff
    Maximum number of parameters for each potential:              10
    Maximum number of terms for Charge Constraints:           32 

 >> Reading Input File
    Name of Ref   File:           total.ref
    Name of Output File:           inter.off
    Number of Molecular Types:                    1 

 >> Parsing System Options
 reading optimziation directives:
 OPT   SIMPLEX CONV=1E-8 MAXIT=2000
 Simplex Optimization
 Generate Initial Vectors with frational scaling with step size
  0.100000001490116     
 reading keyword directives:
 KEY   INTER   NORM=W PRINT=DEBUG
 Setting Condition number for SVD to   2.220446049250313E-012
 The fit will be performed using frames,           1  to   1000000000 
 in the .ref file
 Weight scheme for the fitting is inverse RMSF.
 extra printing enabled with option DEBUG
 The non-linear optimization will be performed using            1 
  parallel processes.
 Each process will use           40 CPUs for force evaluations.
 The convergence is set to   1.000000000000000E-008
 The maximum number of optimization steps is         2000
 Intermolecular fit
 MOL
 MOL
    >> Molecule Type           1 : UNK
       Inter-Fitting using:    Net Force and Torque
       No. of Atoms:                    17
       First Atom:           1       VDW: C      COU: C
       Last  Atom:          17       VDW: TORQ      COU: TORQ

 A total of ,           4  atom types read in for short range interactions.
C     H     NETF  TORQ  
 A total of ,           4  atom types read in for partial charges.
C     H     NETF  TORQ  
 
 >> Parsing Inter-Potential
  Total Number of Inter-Molecular Interactions:            5
  Out of which, the number of coulobmic interactions (counting THC) is 
           0
 Reading COU
 First Line: C   C   FIT 1000 3.5_[2:8:1]
 Last Line: EXP   3
 Reading EXP
 First Line: C   H   FIT 1000 3.5_[2:8:1]
 Last Line: SRD   2
 Reading SRD
 First Line: C   C   FIX -14109.008   -8  2.045
 Last Line: CSTR   0
    First Inter-Potential:   1 Function:  EXP Atom:       C~C
                Parameter:    1000.000000000       3.500000000
    Last  Inter-Potential:   5 Function:  SRD Atom:       C~C
                Parameter:  -14109.008000000      -8.000000000       2.045000000
 
 >> Parsing Charge Constraints
    No. of Charge Constraints:           0
 >> Parsing Equivalent potentials
    No. of Equivalent nonbonded potentials:           0
 >> Optimization Setting
    No. of Linear Parameters:                3
    No. of Non-Linear Parameters:            3 

 >> Reading Geometery and Reference Force
    Total Frames Read           1200
    Total Atoms          122400   Max.  Atom/Frame         102
    Total Ref. Mol.        7200   Total Ref. Atom       122400
                 |Atomic Force|       |Net Force|     |Torque|
  Number               108000              7200              7200
    RMS               34.975337          3.676897          4.888672
    Max.             163.886986         26.093594         31.688141
    WRMS              34.975337          3.676897          4.888672

 

 Estimated memory requirement for the head process in bytes: 
              93233808
 For MPI jobs, all the slaves combined needs about the same amount of the memory
  as the head.
 

   >> Frame:     1/1200      Atom:        1  This Frame   102      Fit Mol.:     1  This Frame     6
   >> Frame:     2/1200      Atom:      103  This Frame   102      Fit Mol.:     7  This Frame     6
   >> Frame:     3/1200      Atom:      205  This Frame   102      Fit Mol.:    13  This Frame     6
   >> Frame:     4/1200      Atom:      307  This Frame   102      Fit Mol.:    19  This Frame     6
   >> Frame:     5/1200      Atom:      409  This Frame   102      Fit Mol.:    25  This Frame     6
   >> Frame:  1195/1200      Atom:   121789  This Frame   102      Fit Mol.:  7165  This Frame     6
   >> Frame:  1196/1200      Atom:   121891  This Frame   102      Fit Mol.:  7171  This Frame     6
   >> Frame:  1197/1200      Atom:   121993  This Frame   102      Fit Mol.:  7177  This Frame     6
   >> Frame:  1198/1200      Atom:   122095  This Frame   102      Fit Mol.:  7183  This Frame     6
   >> Frame:  1199/1200      Atom:   122197  This Frame   102      Fit Mol.:  7189  This Frame     6
   >> Frame:  1200/1200      Atom:   122299  This Frame   102      Fit Mol.:  7195  This Frame     6
  Finished Reading            1200  frames
 Walltime for reading the ref file:  0.821253000000000      seconds.
 
 >> Beginning CRYOFF fitting ......
    Non-Linear Parameter Optimization
    Initial Parameter
     3.500000    3.500000    3.500000
   Evaluating Initial Object Function Value and Simplex
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
 Warning: set OMP_NUM_THREADS to larger value to take advantage of parallel SVD 
 library routine DGELSD
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
     0.021816    3.500000    3.500000    3.500000
     0.019279    4.500000    3.500000    3.500000
     0.018780    3.500000    4.500000    3.500000
     0.025459    3.500000    3.500000    4.500000
 ---------------------------------------------------------------------------
 Optimization Starting
 >Iteration:            0
  Ymin =   1.877984285709148E-002
  Ymax =   2.545896197728227E-002
  Pmin:    3.500000    4.500000    3.500000
  Pmax:    3.500000    3.500000    4.500000
  dY   =   6.679119120190792E-003
 
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:            1
  Ymin =   1.877984285709148E-002
  Ymax =   2.181590204522972E-002
  Pmin:    3.500000    4.500000    3.500000
  Pmax:    3.500000    3.500000    3.500000
  dY   =   3.036059188138242E-003
 
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:            2
  Ymin =   1.877984285709148E-002
  Ymax =   2.052627931976796E-002
  Pmin:    3.500000    4.500000    3.500000
  Pmax:    3.666667    3.666667    4.000000
  dY   =   1.746436462676481E-003
 
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:            3
  Ymin =   1.877984285709148E-002
  Ymax =   1.927916452911138E-002
  Pmin:    3.500000    4.500000    3.500000
  Pmax:    4.500000    3.500000    3.500000
  dY   =   4.993216720199020E-004
 
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:            4
  Ymin =   1.820582831849327E-002
  Ymax =   1.897778497364209E-002
  Pmin:    4.079475    3.746142    3.557870
  Pmax:    3.694444    3.694444    3.583333
  dY   =   7.719566551488213E-004
 
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:            5
  Ymin =   1.816301502708805E-002
  Ymax =   1.886558168529108E-002
  Pmin:    3.880144    4.324588    3.631173
  Pmax:    3.782407    3.782407    3.763889
  dY   =   7.025666582030320E-004
 
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:            6
  Ymin =   1.770739456025819E-002
  Ymax =   1.877984285709148E-002
  Pmin:    3.857339    4.598080    3.362140
  Pmax:    3.500000    4.500000    3.500000
  dY   =   1.072448296833294E-003
 
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:            7
  Ymin =   1.770739456025819E-002
  Ymax =   1.820582831849327E-002
  Pmin:    3.857339    4.598080    3.362140
  Pmax:    4.079475    3.746142    3.557870
  dY   =   4.984337582350784E-004
 
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:            8
  Ymin =   1.770739456025819E-002
  Ymax =   1.816301502708805E-002
  Pmin:    3.857339    4.598080    3.362140
  Pmax:    3.880144    4.324588    3.631173
  dY   =   4.556204668298598E-004
 
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:            9
  Ymin =   1.770739456025819E-002
  Ymax =   1.790145082555764E-002
  Pmin:    3.857339    4.598080    3.362140
  Pmax:    3.719493    4.361468    3.508531
  dY   =   1.940562652994540E-004
 
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:           10
  Ymin =   1.770739456025819E-002
  Ymax =   1.785021483285895E-002
  Pmin:    3.857339    4.598080    3.362140
  Pmax:    3.949234    4.087094    3.529242
  dY   =   1.428202726007632E-004
 
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:           11
  Ymin =   1.757379600886567E-002
  Ymax =   1.778758145186649E-002
  Pmin:    3.902343    4.749318    3.379228
  Pmax:    4.058944    4.319804    3.451661
  dY   =   2.137854430008176E-004
 
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:           12
  Ymin =   1.757379600886567E-002
  Ymax =   1.778436223474651E-002
  Pmin:    3.902343    4.749318    3.379228
  Pmax:    3.861083    4.336735    3.548905
  dY   =   2.105662258808372E-004
 
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:           13
  Ymin =   1.757379600886567E-002
  Ymax =   1.770739456025819E-002
  Pmin:    3.902343    4.749318    3.379228
  Pmax:    3.857339    4.598080    3.362140
  dY   =   1.335985513925171E-004
 
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:           14
  Ymin =   1.757379600886567E-002
  Ymax =   1.762336956076153E-002
  Pmin:    3.902343    4.749318    3.379228
  Pmax:    3.966266    4.440590    3.440876
  dY   =   4.957355189585608E-005
 
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:           15
  Ymin =   1.757379600886567E-002
  Ymax =   1.761226935141353E-002
  Pmin:    3.902343    4.749318    3.379228
  Pmax:    3.884866    4.466365    3.471493
  dY   =   3.847334254785881E-005
 
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:           16
  Ymin =   1.757379600886567E-002
  Ymax =   1.759821353217948E-002
  Pmin:    3.902343    4.749318    3.379228
  Pmax:    3.887582    4.575085    3.396336
  dY   =   2.441752331380428E-005
 
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:           17
  Ymin =   1.757194580831143E-002
  Ymax =   1.758187033926654E-002
  Pmin:    3.930319    4.630548    3.432929
  Pmax:    3.928932    4.518757    3.428281
  dY   =   9.924530955111172E-006
 
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:           18
  Ymin =   1.755113609734322E-002
  Ymax =   1.757581551132778E-002
  Pmin:    3.889894    4.761405    3.404082
  Pmax:    3.895576    4.540376    3.436388
  dY   =   2.467941398456505E-005
 
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:           19
  Ymin =   1.755113609734322E-002
  Ymax =   1.757379600886567E-002
  Pmin:    3.889894    4.761405    3.404082
  Pmax:    3.902343    4.749318    3.379228
  dY   =   2.265991152245600E-005
 
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:           20
  Ymin =   1.755113609734322E-002
  Ymax =   1.757194580831143E-002
  Pmin:    3.889894    4.761405    3.404082
  Pmax:    3.930319    4.630548    3.432929
  dY   =   2.080971096821149E-005
 
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:           21
  Ymin =   1.755113609734322E-002
  Ymax =   1.757126788180496E-002
  Pmin:    3.889894    4.761405    3.404082
  Pmax:    3.920125    4.712283    3.438729
  dY   =   2.013178446174518E-005
 
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:           22
  Ymin =   1.755113609734322E-002
  Ymax =   1.756086306551374E-002
  Pmin:    3.889894    4.761405    3.404082
  Pmax:    3.885354    4.885542    3.388896
  dY   =   9.726968170521016E-006
 
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:           23
  Ymin =   1.755113609734322E-002
  Ymax =   1.755847156029831E-002
  Pmin:    3.889894    4.761405    3.404082
  Pmax:    3.913490    4.800448    3.389926
  dY   =   7.335462955095073E-006
 
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:           24
  Ymin =   1.755113609734322E-002
  Ymax =   1.755263245766667E-002
  Pmin:    3.889894    4.761405    3.404082
  Pmax:    3.913108    4.720176    3.410813
  dY   =   1.496360323455237E-006
 
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:           25
  Ymin =   1.754720509896242E-002
  Ymax =   1.755259044253260E-002
  Pmin:    3.881590    4.761210    3.423594
  Pmax:    3.893968    4.696633    3.431015
  dY   =   5.385343570182832E-006
 
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:           26
  Ymin =   1.754720509896242E-002
  Ymax =   1.755119071736419E-002
  Pmin:    3.881590    4.761210    3.423594
  Pmax:    3.908185    4.764040    3.416515
  dY   =   3.985618401772251E-006
 
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:           27
  Ymin =   1.754720509896242E-002
  Ymax =   1.755113609734322E-002
  Pmin:    3.881590    4.761210    3.423594
  Pmax:    3.889894    4.761405    3.404082
  dY   =   3.930998380797385E-006
 
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:           28
  Ymin =   1.754720509896242E-002
  Ymax =   1.754873392898787E-002
  Pmin:    3.881590    4.761210    3.423594
  Pmax:    3.892851    4.795011    3.406588
  dY   =   1.528830025455258E-006
 
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:           29
  Ymin =   1.754720509896242E-002
  Ymax =   1.754825365452627E-002
  Pmin:    3.881590    4.761210    3.423594
  Pmax:    3.898148    4.768291    3.413968
  dY   =   1.048555563851888E-006
 
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:           30
  Ymin =   1.754685768458645E-002
  Ymax =   1.754756897548953E-002
  Pmin:    3.878215    4.782005    3.423714
  Pmax:    3.891348    4.781554    3.420035
  dY   =   7.112909030798642E-007
 
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:           31
  Ymin =   1.754685768458645E-002
  Ymax =   1.754742829360062E-002
  Pmin:    3.878215    4.782005    3.423714
  Pmax:    3.891606    4.782681    3.412894
  dY   =   5.706090141742448E-007
 
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:           32
  Ymin =   1.754681016210380E-002
  Ymax =   1.754721271367555E-002
  Pmin:    3.885147    4.776717    3.417682
  Pmax:    3.876260    4.769044    3.420100
  dY   =   4.025515717501205E-007
 
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:           33
  Ymin =   1.754681016210380E-002
  Ymax =   1.754720509896242E-002
  Pmin:    3.885147    4.776717    3.417682
  Pmax:    3.881590    4.761210    3.423594
  dY   =   3.949368586192437E-007
 
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:           34
  Ymin =   1.754663018587400E-002
  Ymax =   1.754689326604432E-002
  Pmin:    3.879954    4.792057    3.417923
  Pmax:    3.878955    4.771177    3.420882
  dY   =   2.630801703151775E-007
 
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:           35
  Ymin =   1.754663018587400E-002
  Ymax =   1.754685768458645E-002
  Pmin:    3.879954    4.792057    3.417923
  Pmax:    3.878215    4.782005    3.423714
  dY   =   2.274987124448180E-007
 
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:           36
  Ymin =   1.754663018587400E-002
  Ymax =   1.754681016210380E-002
  Pmin:    3.879954    4.792057    3.417923
  Pmax:    3.885147    4.776717    3.417682
  dY   =   1.799762297943763E-007
 
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:           37
  Ymin =   1.754663018587400E-002
  Ymax =   1.754665345463136E-002
  Pmin:    3.879954    4.792057    3.417923
  Pmax:    3.883256    4.796009    3.418664
  dY   =   2.326875735841893E-008
 
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:           38
  Ymin =   1.754659038617410E-002
  Ymax =   1.754664998203219E-002
  Pmin:    3.881258    4.795105    3.419244
  Pmax:    3.877326    4.805415    3.420644
  dY   =   5.959585809220402E-008
 
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:           39
  Ymin =   1.754658529447115E-002
  Ymax =   1.754664620130849E-002
  Pmin:    3.878949    4.798090    3.420000
  Pmax:    3.880500    4.785133    3.420902
  dY   =   6.090683734097380E-008
 
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:           40
  Ymin =   1.754658529447115E-002
  Ymax =   1.754663018587400E-002
  Pmin:    3.878949    4.798090    3.420000
  Pmax:    3.879954    4.792057    3.417923
  dY   =   4.489140285543480E-008
 
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
 >Iteration:           41
  Ymin =   1.754658361271345E-002
  Ymax =   1.754659227595155E-002
  Pmin:    3.880058    4.793246    3.418832
  Pmax:    3.880277    4.790109    3.419979
  dY   =   8.663238092176950E-009
 
 
>> Convergence criterion met after   41  iterations

 >>Vertices of the final simplex and function values at the vertices
    V\P         1                   2                   3                   Y
    1         3.880057808         4.793245775         3.418832053         0.017546584
    2         3.880276927         4.790108639         3.419978637         0.017546592
    3         3.881257993         4.795105299         3.419243560         0.017546590
    4         3.878948569         4.798090215         3.420000266         0.017546585
      MPI-ID:    1    Frame:     31 to     60    Ref. Atom:   3061 to   6120
      MPI-ID:    5    Frame:    151 to    180    Ref. Atom:  15301 to  18360
      MPI-ID:    3    Frame:     91 to    120    Ref. Atom:   9181 to  12240
      MPI-ID:    4    Frame:    121 to    150    Ref. Atom:  12241 to  15300
      MPI-ID:    2    Frame:     61 to     90    Ref. Atom:   6121 to   9180
      MPI-ID:    0    Frame:      1 to     30    Ref. Atom:      1 to   3060
      MPI-ID:   38    Frame:   1141 to   1170    Ref. Atom: 116281 to 119340
      MPI-ID:   36    Frame:   1081 to   1110    Ref. Atom: 110161 to 113220
      MPI-ID:   37    Frame:   1111 to   1140    Ref. Atom: 113221 to 116280
      MPI-ID:   39    Frame:   1171 to   1200    Ref. Atom: 119341 to 122400
      MPI-ID:   35    Frame:   1051 to   1080    Ref. Atom: 107101 to 110160
 
 >>>>>>>> CRYOFF Fitting Finished Successfully <<<<<<<<
 
