 >>>>>>>>>>>>>>>>          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:            intra.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:           intra.off
    Number of Molecular Types:                    1 

 >> Parsing System Options
 reading keyword directives:
 KEY   INTRA   NORM=W
 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.
 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   0.000000000000000E+000
 The maximum number of optimization steps is          100
 Fitting atomic forces only (ignore net force and net torque)
    >> Molecule Type           1 : UNK
       No. of Atoms:                    17
       No. of Intra-Pot Types:           6     Max of Groups:          20 

       First Atom:           1       VDW: C      COU: C
       Last  Atom:          17       VDW: TORQ      COU: TORQ

       First Intra-Potential:   1 Type: 2 Function:  HAR  Group:   5
                   Parameter:       1.000000000     700.000000000
       Last  Intra-Potential:   6 Type: 4 Function:  NCO  Group:   5
                   Parameter:       2.500000000       3.000000000       0.000000000
 
 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
 Reading EXP
 Reading SRD
    First Inter-Potential:   1 Function:  EXP Atom:       H~H
                Parameter:     862.328000000       3.419000000
    Last  Inter-Potential:   5 Function:  SRD Atom:       C~C
                Parameter:    -885.376000000      -6.000000000       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:               11
    No. of Non-Linear Parameters:            0 

 >> 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: 
             163796624
 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:  0.818107000000000      seconds.
 
 >> Beginning CRYOFF fitting ......
    Linear Parameter Fitting
Non-iterative Linear Optimization
    MPI-ID=0 Calculating SVD Matrix for Frame           1
    MPI-ID=0 Calculating SVD Matrix for Frame           2
    MPI-ID=0 Calculating SVD Matrix for Frame           3
    MPI-ID=0 Calculating SVD Matrix for Frame           4
    MPI-ID=0 Calculating SVD Matrix for Frame           5
    MPI-ID=0 Calculating SVD Matrix for Frame           6
    MPI-ID=0 Calculating SVD Matrix for Frame           7
    MPI-ID=0 Calculating SVD Matrix for Frame           8
    MPI-ID=0 Calculating SVD Matrix for Frame           9
    MPI-ID=0 Calculating SVD Matrix for Frame          10
    MPI-ID=0 Calculating SVD Matrix for Frame          11
    MPI-ID=0 Calculating SVD Matrix for Frame          12
    MPI-ID=0 Calculating SVD Matrix for Frame          13
    MPI-ID=0 Calculating SVD Matrix for Frame          14
    MPI-ID=0 Calculating SVD Matrix for Frame          15
    MPI-ID=0 Calculating SVD Matrix for Frame          16
    MPI-ID=0 Calculating SVD Matrix for Frame          17
    MPI-ID=0 Calculating SVD Matrix for Frame          18
    MPI-ID=0 Calculating SVD Matrix for Frame          19
    MPI-ID=0 Calculating SVD Matrix for Frame          20
    MPI-ID=0 Calculating SVD Matrix for Frame          21
    MPI-ID=0 Calculating SVD Matrix for Frame          22
    MPI-ID=0 Calculating SVD Matrix for Frame          23
    MPI-ID=0 Calculating SVD Matrix for Frame          24
    MPI-ID=0 Calculating SVD Matrix for Frame          25
    MPI-ID=0 Calculating SVD Matrix for Frame          26
    MPI-ID=0 Calculating SVD Matrix for Frame          27
    MPI-ID=0 Calculating SVD Matrix for Frame          28
    MPI-ID=0 Calculating SVD Matrix for Frame          29
    MPI-ID=0 Calculating SVD Matrix for Frame          30
      MPI-ID=0 Total Wall Time(s) for Matrix Construction:        0.0

 Warning: set OMP_NUM_THREADS to larger value to take advantage of parallel SVD 
 library routine DGELSD
      MPI-ID=0 Wall Time(s) for SVD:        0.1

 
 >>>>>>>> CRYOFF Fitting Finished Successfully <<<<<<<<
 
