 >>>>>>>>>>>>>>>>          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           31  CPUs
    Name of Input File:            dispersion.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:           dispersion.off
    Number of Molecular Types:                    1 

 >> Parsing System Options
 reading keyword directives:
 KEYWORDS   FITE NORM=W RIDGE=4.1889372840000007E-13 KCV=(4,RANDOM,52)
 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.
 Compute Cross Validation with            4 folds
 folds will be performed after randomization with seed          52
 Full data fits will not be performed.
 Ridge Regression with gamma value of   4.188937284000001E-013
 The non-linear optimization will be performed using            1 
  parallel processes.
 Each process will use           31 CPUs for force evaluations.
 The convergence is set to   0.000000000000000E+000
 The maximum number of optimization steps is          100
 Fitting Energies
    >> Molecule Type           1 : UNK
       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:            2
  Out of which, the number of coulobmic interactions (counting THC) is 
           0
 Reading COU
 Reading POW
    First Inter-Potential:   1 Function:  POW Atom:       C~C
                Parameter:       0.000000000      -6.000000000
    Last  Inter-Potential:   2 Function:  POW Atom:       C~C
                Parameter:       0.000000000      -8.000000000
 
 >> Parsing Charge Constraints
    No. of Charge Constraints:           0
 >> Parsing Equivalent potentials
    No. of Equivalent nonbonded potentials:           0
 >> Optimization Setting
    No. of Linear Parameters:                2
    No. of Non-Linear Parameters:            0 

 >> Reading Geometery and Reference Force
    Total Frames Read            560
    Total Atoms           19040   Max.  Atom/Frame          34
    Total Ref. Mol.        1120   Total Ref. Atom        19040
                 |Atomic Force|       |Net Force|     |Torque|
  Number                16800              1120              1120
    RMS                0.000000          0.000000          0.000000
    Max.               0.000000          0.000000          0.000000
    WRMS               0.000000          0.000000          0.000000

 

 Estimated memory requirement for the head process in bytes: 
              13164448
 For MPI jobs, all the slaves combined needs about the same amount of the memory
  as the head.
 

   >> Frame:     1/560      Atom:        1  This Frame    34      Fit Mol.:     1  This Frame     2
   >> Frame:     2/560      Atom:       35  This Frame    34      Fit Mol.:     3  This Frame     2
   >> Frame:     3/560      Atom:       69  This Frame    34      Fit Mol.:     5  This Frame     2
   >> Frame:     4/560      Atom:      103  This Frame    34      Fit Mol.:     7  This Frame     2
   >> Frame:     5/560      Atom:      137  This Frame    34      Fit Mol.:     9  This Frame     2
   >> Frame:   555/560      Atom:    18837  This Frame    34      Fit Mol.:  1109  This Frame     2
   >> Frame:   556/560      Atom:    18871  This Frame    34      Fit Mol.:  1111  This Frame     2
   >> Frame:   557/560      Atom:    18905  This Frame    34      Fit Mol.:  1113  This Frame     2
   >> Frame:   558/560      Atom:    18939  This Frame    34      Fit Mol.:  1115  This Frame     2
   >> Frame:   559/560      Atom:    18973  This Frame    34      Fit Mol.:  1117  This Frame     2
   >> Frame:   560/560      Atom:    19007  This Frame    34      Fit Mol.:  1119  This Frame     2
  Finished Reading             560  frames
 Walltime for reading the ref file:  0.152973000000000      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 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
 
 >>>>>>>> CRYOFF Fitting Finished Successfully <<<<<<<<
 
