
          -------------------------------------------------------
          Amber 12 SANDER                              2012
          -------------------------------------------------------

| Run on 12/27/2013 at 14:36:30
  [-O]verwriting output

File Assignments:
|  MDIN: _MMPBSA_pb.mdin                                                       
| MDOUT: _MMPBSA_receptor_pb.mdout.0                                           
|INPCRD: _MMPBSA_dummyreceptor.inpcrd                                          
|  PARM: DNA_ante.prmtop                                                       
|RESTRT: _MMPBSA_restrt.0                                                      
|  REFC: refc                                                                  
| MDVEL: mdvel                                                                 
|  MDEN: mden                                                                  
| MDCRD: mdcrd                                                                 
|MDINFO: mdinfo                                                                
|  MTMD: mtmd                                                                  
|INPDIP: inpdip                                                                
|RSTDIP: rstdip                                                                

|INPTRA: _MMPBSA_receptor.mdcrd.0                                              
|

 Here is the input file:

File generated by MMPBSA.py                                                    
&cntrl                                                                         
 nsnb=99999, dec_verbose=0, ipb=2,                                             
 ntb=0, cut=999.0, imin=5, igb=10,                                             
/                                                                              
&pb                                                                            
 maxitn=1000, fillratio=4.0, radiopt=0,                                        
/                                                                              

--------------------------------------------------------------------------------
   1.  RESOURCE   USE: 
--------------------------------------------------------------------------------

| Flags:                                                                        
| New format PARM file being parsed.
| Version =    1.000 Date = 12/27/13 Time = 09:43:31
 NATOM  =     870 NTYPES =      39 NBONH =     304 MBONA  =     638
 NTHETH =     719 MTHETA =     987 NPHIH =    1200 MPHIA  =    1850
 NHPARM =       0 NPARM  =       0 NNB   =    4862 NRES   =      27
 NBONA  =     638 NTHETA =     987 NPHIA =    1850 NUMBND =      60
 NUMANG =     120 NPTRA  =     231 NATYP =      39 NPHB   =       0
 IFBOX  =       0 NMXRS  =      33 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   
| Force field information read from topology file: 
| CHARMM 271       *  \\\\ CHARMM27 All-Hydrogen Nucleic Acid Topology File ///   
|
|CHARMM: CHARMM force field in use. 
|CHARMM: Overriding default value of chngmask.
|CHARMM: Setting chngmask = 0.

|     Memory Use     Allocated
|     Real               62081
|     Hollerith           2639
|     Integer            66788
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              756 kbytes

| Note: 1-4 EEL scale factors are being read from the topology file.

| Note: 1-4 VDW scale factors are being read from the topology file.
| Duplicated    0 dihedrals
| Duplicated    0 dihedrals

--------------------------------------------------------------------------------
   2.  CONTROL  DATA  FOR  THE  RUN
--------------------------------------------------------------------------------

                                                                                

General flags:
     imin    =       5, nmropt  =       0

Nature and format of input:
     ntx     =       1, irest   =       0, ntrx    =       1

Nature and format of output:
     ntxo    =       1, ntpr    =      50, ntrx    =       1, ntwr    =     500
     iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
     ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0

Potential function:
     ntf     =       1, ntb     =       0, igb     =      10, nsnb    =   99999
     ipol    =       0, gbsa    =       0, iesp    =       0
     dielc   =   1.00000, cut     = 999.00000, intdiel =   1.00000

Frozen or restrained atoms:
     ibelly  =       0, ntr     =       0

Energy minimization:
     maxcyc  =       1, ncyc    =      10, ntmin   =       1
     dx0     =   0.01000, drms    =   0.00010
|  INFO: Old style inpcrd file read


--------------------------------------------------------------------------------
   3.  ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------

Cpptraj Generated Restart                                                       
 begin time read from input coords =     1.000 ps

 Number of triangulated 3-point waters found:        0

--------------------------------------------------------------------------------
   4.  RESULTS
--------------------------------------------------------------------------------

 POST-PROCESSING OF TRAJECTORY ENERGIES
Cpptraj Generated trajectory                                                    
minimizing coord set #     1
 Total surface charge      25.6751
 Reaction field energy  -8184.6397
 Cavity solvation energy    558.5023
 Dispersion solvation energy   -558.9760
| PB NB list                     0.03
| PB FD grid                     0.02
| PB Sasa                        0.89
| PB FD force                    2.61
| PB Set linear sys              0.73
| PB Solver                      1.44
| PB Multiple                    0.00
| PB Direct                      0.02
| NP Sasa                        0.04
| NP Cavity                      0.00
| NP Dispersion                  1.46
| PB SA srf                      0.05
| PB SA arc                      0.83
| PB SA arc setup                0.01
| PB circle                      0.75
| PB exclude                     0.07
| PB exmol                       0.70
| PB exmol setup                 0.12
| PB exmol part a                0.01
| PB exmol part b                0.07
| PB exmol part c                0.02
| PB exmol part d                0.01
| PB exmol part e                0.17
| PB exmol part f                0.16
| PB epsbnd                      0.01
| PB epsmap                      0.03
| PB calsa                       0.00


  Maximum number of minimization cycles reached.
| PB NB list                     0.00
| PB FD grid                     0.00
| PB Sasa                        0.91
| PB FD force                    1.61
| PB Set linear sys              0.63
| PB Solver                      0.54
| PB Multiple                    0.00
| PB Direct                      0.02
| NP Sasa                        0.04
| NP Cavity                      0.00
| NP Dispersion                  1.46
| PB SA srf                      0.06
| PB SA arc                      0.86
| PB SA arc setup                0.01
| PB circle                      0.75
| PB exclude                     0.10
| PB exmol                       0.62
| PB exmol setup                 0.08
| PB exmol part a                0.00
| PB exmol part b                0.06
| PB exmol part c                0.02
| PB exmol part d                0.01
| PB exmol part e                0.18
| PB exmol part f                0.16
| PB epsbnd                      0.00
| PB epsmap                      0.03
| PB calsa                       0.00


                    FINAL RESULTS



   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
      1       7.2813E+05     2.0945E+01     1.0540E+02     C3'       478

 BOND    =      291.8385  ANGLE   =      547.2881  DIHED      =      890.7924
 UB      =   731605.3804  IMP     =      396.5639  CMAP       =        0.0000
 VDWAALS =     -472.0484  EEL     =     5468.2573  EPB        =    -8184.7238
 1-4 VDW =      446.0243  1-4 EEL =    -2860.6778  RESTRAINT  =        0.0000
 ECAVITY =      558.5023  EDISPER =     -558.9760
minimization completed, ENE= 0.72812822E+06 RMS= 0.209452E+02
minimizing coord set #     2
| PB NB list                     0.02
| PB FD grid                     0.03
| PB Sasa                        0.86
| PB FD force                    2.61
| PB Set linear sys              0.72
| PB Solver                      1.43
| PB Multiple                    0.00
| PB Direct                      0.02
| NP Sasa                        0.04
| NP Cavity                      0.00
| NP Dispersion                  1.55
| PB SA srf                      0.05
| PB SA arc                      0.81
| PB SA arc setup                0.01
| PB circle                      0.73
| PB exclude                     0.07
| PB exmol                       0.69
| PB exmol setup                 0.12
| PB exmol part a                0.01
| PB exmol part b                0.07
| PB exmol part c                0.02
| PB exmol part d                0.01
| PB exmol part e                0.17
| PB exmol part f                0.16
| PB epsbnd                      0.01
| PB epsmap                      0.03
| PB calsa                       0.00


  Maximum number of minimization cycles reached.
| PB NB list                     0.00
| PB FD grid                     0.00
| PB Sasa                        0.94
| PB FD force                    1.75
| PB Set linear sys              0.67
| PB Solver                      0.60
| PB Multiple                    0.00
| PB Direct                      0.02
| NP Sasa                        0.04
| NP Cavity                      0.00
| NP Dispersion                  1.53
| PB SA srf                      0.05
| PB SA arc                      0.89
| PB SA arc setup                0.01
| PB circle                      0.80
| PB exclude                     0.08
| PB exmol                       0.66
| PB exmol setup                 0.08
| PB exmol part a                0.00
| PB exmol part b                0.06
| PB exmol part c                0.02
| PB exmol part d                0.01
| PB exmol part e                0.19
| PB exmol part f                0.17
| PB epsbnd                      0.00
| PB epsmap                      0.03
| PB calsa                       0.00


                    FINAL RESULTS



   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
      1       5.1203E+05     2.0453E+01     1.0060E+02     C1'       225

 BOND    =      278.5144  ANGLE   =      504.6488  DIHED      =      898.9582
 UB      =   515828.3425  IMP     =      127.5608  CMAP       =        0.0000
 VDWAALS =     -462.7621  EEL     =     5361.0385  EPB        =    -8099.3929
 1-4 VDW =      440.4165  1-4 EEL =    -2843.1555  RESTRAINT  =        0.0000
 ECAVITY =      563.4304  EDISPER =     -563.6467
minimization completed, ENE= 0.51203395E+06 RMS= 0.204528E+02
minimizing coord set #     3
| PB NB list                     0.02
| PB FD grid                     0.03
| PB Sasa                        0.90
| PB FD force                    2.88
| PB Set linear sys              0.76
| PB Solver                      1.65
| PB Direct                      0.02
| NP Sasa                        0.04
| NP Dispersion                  1.56
| PB SA srf                      0.05
| PB SA arc                      0.85
| PB SA arc setup                0.01
| PB circle                      0.76
| PB exclude                     0.08
| PB exmol                       0.74
| PB exmol setup                 0.13
| PB exmol part a                0.02
| PB exmol part b                0.08
| PB exmol part c                0.02
| PB exmol part d                0.01
| PB exmol part e                0.18
| PB exmol part f                0.17
| PB epsbnd                      0.01
| PB epsmap                      0.04
| PB calsa                       0.00


  Maximum number of minimization cycles reached.
| PB NB list                     0.00
| PB FD grid                     0.00
| PB Sasa                        0.90
| PB FD force                    1.86
| PB Set linear sys              0.72
| PB Solver                      0.65
| PB Multiple                    0.00
| PB Direct                      0.02
| NP Sasa                        0.04
| NP Cavity                      0.00
| NP Dispersion                  1.63
| PB SA srf                      0.05
| PB SA arc                      0.84
| PB SA arc setup                0.01
| PB circle                      0.76
| PB exclude                     0.07
| PB exmol                       0.71
| PB exmol setup                 0.09
| PB exmol part a                0.00
| PB exmol part b                0.06
| PB exmol part c                0.03
| PB exmol part d                0.01
| PB exmol part e                0.20
| PB exmol part f                0.19
| PB epsbnd                      0.01
| PB epsmap                      0.04
| PB calsa                       0.00


                    FINAL RESULTS



   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
      1       4.9429E+05     1.9785E+01     9.5437E+01     C4        113

 BOND    =      258.3918  ANGLE   =      485.3389  DIHED      =      895.7595
 UB      =   498062.6534  IMP     =      193.3787  CMAP       =        0.0000
 VDWAALS =     -443.9867  EEL     =     5342.8166  EPB        =    -8092.0265
 1-4 VDW =      442.6214  1-4 EEL =    -2842.5418  RESTRAINT  =        0.0000
 ECAVITY =      569.1193  EDISPER =     -579.5430
minimization completed, ENE= 0.49429198E+06 RMS= 0.197847E+02
minimizing coord set #     4
| PB NB list                     0.02
| PB FD grid                     0.06
| PB Sasa                        1.07
| PB FD force                    3.05
| PB Set linear sys              0.81
| PB Solver                      1.76
| PB Direct                      0.02
| NP Sasa                        0.04
| NP Cavity                      0.00
| NP Dispersion                  1.54
| PB SA srf                      0.05
| PB SA arc                      1.01
| PB SA arc setup                0.01
| PB circle                      0.92
| PB exclude                     0.09
| PB exmol                       0.78
| PB exmol setup                 0.14
| PB exmol part a                0.02
| PB exmol part b                0.08
| PB exmol part c                0.02
| PB exmol part d                0.01
| PB exmol part e                0.19
| PB exmol part f                0.19
| PB epsbnd                      0.01
| PB epsmap                      0.04
| PB calsa                       0.00


  Maximum number of minimization cycles reached.
| PB NB list                     0.00
| PB FD grid                     0.00
| PB Sasa                        0.88
| PB FD force                    1.75
| PB Set linear sys              0.67
| PB Solver                      0.61
| PB Multiple                    0.00
| PB Direct                      0.02
| NP Sasa                        0.04
| NP Dispersion                  1.52
| PB SA srf                      0.05
| PB SA arc                      0.83
| PB SA arc setup                0.02
| PB circle                      0.74
| PB exclude                     0.07
| PB exmol                       0.66
| PB exmol setup                 0.09
| PB exmol part a                0.00
| PB exmol part b                0.06
| PB exmol part c                0.02
| PB exmol part d                0.01
| PB exmol part e                0.18
| PB exmol part f                0.17
| PB epsbnd                      0.01
| PB epsmap                      0.04
| PB calsa                       0.00


                    FINAL RESULTS



   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
      1       7.6393E+05     2.0597E+01     1.2478E+02     P          39

 BOND    =      290.1295  ANGLE   =      510.6715  DIHED      =      905.4820
 UB      =   767417.2930  IMP     =      418.5092  CMAP       =        0.0000
 VDWAALS =     -450.7369  EEL     =     5448.2782  EPB        =    -8210.2019
 1-4 VDW =      446.5617  1-4 EEL =    -2841.6034  RESTRAINT  =        0.0000
 ECAVITY =      567.7727  EDISPER =     -575.0853
minimization completed, ENE= 0.76392707E+06 RMS= 0.205975E+02
minimizing coord set #     5
| PB NB list                     0.02
| PB FD grid                     0.03
| PB Sasa                        0.92
| PB FD force                    2.77
| PB Set linear sys              0.75
| PB Solver                      1.57
| PB Multiple                    0.00
| PB Direct                      0.02
| NP Sasa                        0.04
| NP Cavity                      0.00
| NP Dispersion                  1.49
| PB SA srf                      0.05
| PB SA arc                      0.87
| PB SA arc setup                0.01
| PB circle                      0.79
| PB exclude                     0.07
| PB exmol                       0.73
| PB exmol setup                 0.13
| PB exmol part a                0.02
| PB exmol part b                0.08
| PB exmol part c                0.02
| PB exmol part d                0.01
| PB exmol part e                0.18
| PB exmol part f                0.17
| PB epsbnd                      0.01
| PB epsmap                      0.04
| PB calsa                       0.00


  Maximum number of minimization cycles reached.
| PB NB list                     0.00
| PB FD grid                     0.00
| PB Sasa                        0.90
| PB FD force                    1.72
| PB Set linear sys              0.66
| PB Solver                      0.60
| PB Multiple                    0.00
| PB Direct                      0.02
| NP Sasa                        0.04
| NP Cavity                      0.00
| NP Dispersion                  1.47
| PB SA srf                      0.05
| PB SA arc                      0.85
| PB SA arc setup                0.01
| PB circle                      0.77
| PB exclude                     0.07
| PB exmol                       0.65
| PB exmol setup                 0.09
| PB exmol part a                0.00
| PB exmol part b                0.07
| PB exmol part c                0.02
| PB exmol part d                0.01
| PB exmol part e                0.18
| PB exmol part f                0.17
| PB epsbnd                      0.01
| PB epsmap                      0.03
| PB calsa                       0.00


                    FINAL RESULTS



   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
      1       6.7269E+05     2.0329E+01     1.0725E+02     P         425

 BOND    =      302.0837  ANGLE   =      471.0160  DIHED      =      890.7469
 UB      =   676445.3369  IMP     =      182.2604  CMAP       =        0.0000
 VDWAALS =     -471.6351  EEL     =     5468.0763  EPB        =    -8194.6301
 1-4 VDW =      463.5338  1-4 EEL =    -2864.2835  RESTRAINT  =        0.0000
 ECAVITY =      559.6882  EDISPER =     -563.9380
minimization completed, ENE= 0.67268826E+06 RMS= 0.203292E+02
minimizing coord set #     6
| PB NB list                     0.02
| PB FD grid                     0.03
| PB Sasa                        0.89
| PB FD force                    2.70
| PB Set linear sys              0.75
| PB Solver                      1.50
| PB Direct                      0.02
| NP Sasa                        0.04
| NP Dispersion                  1.45
| PB SA srf                      0.05
| PB SA arc                      0.84
| PB SA arc setup                0.01
| PB circle                      0.76
| PB exclude                     0.08
| PB exmol                       0.73
| PB exmol setup                 0.13
| PB exmol part a                0.02
| PB exmol part b                0.08
| PB exmol part c                0.02
| PB exmol part d                0.01
| PB exmol part e                0.18
| PB exmol part f                0.17
| PB epsbnd                      0.01
| PB epsmap                      0.04
| PB calsa                       0.00


  Maximum number of minimization cycles reached.
| PB NB list                     0.00
| PB FD grid                     0.00
| PB Sasa                        0.90
| PB FD force                    1.66
| PB Set linear sys              0.64
| PB Solver                      0.57
| PB Direct                      0.02
| NP Sasa                        0.04
| NP Cavity                      0.00
| NP Dispersion                  1.44
| PB SA srf                      0.05
| PB SA arc                      0.85
| PB SA arc setup                0.01
| PB circle                      0.77
| PB exclude                     0.07
| PB exmol                       0.63
| PB exmol setup                 0.09
| PB exmol part a                0.00
| PB exmol part b                0.06
| PB exmol part c                0.02
| PB exmol part d                0.01
| PB exmol part e                0.18
| PB exmol part f                0.16
| PB epsbnd                      0.00
| PB epsmap                      0.03
| PB calsa                       0.00


                    FINAL RESULTS



   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
      1       1.2972E+06     2.1265E+01     1.3227E+02     P         393

 BOND    =      265.9914  ANGLE   =      541.9852  DIHED      =      896.3881
 UB      =  1300797.3443  IMP     =      334.1530  CMAP       =        0.0000
 VDWAALS =     -479.0941  EEL     =     5473.4039  EPB        =    -8195.2414
 1-4 VDW =      442.5696  1-4 EEL =    -2849.3869  RESTRAINT  =        0.0000
 ECAVITY =      558.2046  EDISPER =     -557.6277
minimization completed, ENE= 0.12972287E+07 RMS= 0.212645E+02
minimizing coord set #     7
| PB NB list                     0.02
| PB FD grid                     0.03
| PB Sasa                        0.89
| PB FD force                    2.57
| PB Set linear sys              0.72
| PB Solver                      1.40
| PB Multiple                    0.00
| PB Direct                      0.03
| NP Sasa                        0.04
| NP Dispersion                  1.46
| PB SA srf                      0.05
| PB SA arc                      0.84
| PB SA arc setup                0.01
| PB circle                      0.75
| PB exclude                     0.08
| PB exmol                       0.70
| PB exmol setup                 0.12
| PB exmol part a                0.02
| PB exmol part b                0.07
| PB exmol part c                0.02
| PB exmol part d                0.01
| PB exmol part e                0.17
| PB exmol part f                0.16
| PB epsbnd                      0.01
| PB epsmap                      0.03
| PB calsa                       0.00


  Maximum number of minimization cycles reached.
| PB NB list                     0.00
| PB FD grid                     0.00
| PB Sasa                        0.88
| PB FD force                    1.65
| PB Set linear sys              0.64
| PB Solver                      0.56
| PB Direct                      0.02
| NP Sasa                        0.04
| NP Dispersion                  1.55
| PB SA srf                      0.05
| PB SA arc                      0.84
| PB SA arc setup                0.01
| PB circle                      0.75
| PB exclude                     0.07
| PB exmol                       0.63
| PB exmol setup                 0.08
| PB exmol part a                0.00
| PB exmol part b                0.06
| PB exmol part c                0.02
| PB exmol part d                0.01
| PB exmol part e                0.18
| PB exmol part f                0.16
| PB epsbnd                      0.00
| PB epsmap                      0.03
| PB calsa                       0.00


                    FINAL RESULTS



   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
      1       3.8972E+05     2.0440E+01     1.0678E+02     C5        570

 BOND    =      274.9465  ANGLE   =      500.7853  DIHED      =      906.7299
 UB      =   393315.5978  IMP     =      298.5472  CMAP       =        0.0000
 VDWAALS =     -462.8550  EEL     =     5552.6950  EPB        =    -8260.2851
 1-4 VDW =      461.5821  1-4 EEL =    -2864.6139  RESTRAINT  =        0.0000
 ECAVITY =      557.6754  EDISPER =     -561.2830
minimization completed, ENE= 0.38971952E+06 RMS= 0.204400E+02
minimizing coord set #     8
| PB NB list                     0.02
| PB FD grid                     0.03
| PB Sasa                        0.99
| PB FD force                    2.67
| PB Set linear sys              0.74
| PB Solver                      1.46
| PB Multiple                    0.00
| PB Direct                      0.02
| NP Sasa                        0.04
| NP Dispersion                  1.51
| PB SA srf                      0.05
| PB SA arc                      0.92
| PB SA arc setup                0.04
| PB circle                      0.79
| PB exclude                     0.09
| PB exmol                       0.72
| PB exmol setup                 0.13
| PB exmol part a                0.02
| PB exmol part b                0.08
| PB exmol part c                0.02
| PB exmol part d                0.01
| PB exmol part e                0.18
| PB exmol part f                0.17
| PB epsbnd                      0.01
| PB epsmap                      0.03
| PB calsa                       0.00


  Maximum number of minimization cycles reached.
| PB NB list                     0.00
| PB FD grid                     0.00
| PB Sasa                        0.89
| PB FD force                    1.93
| PB Set linear sys              0.83
| PB Solver                      0.60
| PB Multiple                    0.00
| PB Direct                      0.02
| NP Sasa                        0.05
| NP Cavity                      0.00
| NP Dispersion                  1.52
| PB SA srf                      0.05
| PB SA arc                      0.84
| PB SA arc setup                0.01
| PB circle                      0.76
| PB exclude                     0.07
| PB exmol                       0.82
| PB exmol setup                 0.11
| PB exmol part a                0.00
| PB exmol part b                0.06
| PB exmol part c                0.02
| PB exmol part d                0.01
| PB exmol part e                0.33
| PB exmol part f                0.17
| PB epsbnd                      0.00
| PB epsmap                      0.03
| PB calsa                       0.00


                    FINAL RESULTS



   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
      1       7.1938E+05     2.0957E+01     1.0575E+02     C6        829

 BOND    =      263.6124  ANGLE   =      539.0508  DIHED      =      909.8678
 UB      =   722958.1223  IMP     =      299.7624  CMAP       =        0.0000
 VDWAALS =     -456.5010  EEL     =     5373.5427  EPB        =    -8116.1845
 1-4 VDW =      461.0024  1-4 EEL =    -2845.2347  RESTRAINT  =        0.0000
 ECAVITY =      564.7156  EDISPER =     -570.5393
minimization completed, ENE= 0.71938122E+06 RMS= 0.209572E+02
minimizing coord set #     9
| PB NB list                     0.02
| PB FD grid                     0.03
| PB Sasa                        0.90
| PB FD force                    2.91
| PB Set linear sys              0.78
| PB Solver                      1.67
| PB Multiple                    0.00
| PB Direct                      0.02
| NP Sasa                        0.04
| NP Dispersion                  1.51
| PB SA srf                      0.05
| PB SA arc                      0.85
| PB SA arc setup                0.01
| PB circle                      0.77
| PB exclude                     0.08
| PB exmol                       0.75
| PB exmol setup                 0.13
| PB exmol part a                0.02
| PB exmol part b                0.08
| PB exmol part c                0.02
| PB exmol part d                0.01
| PB exmol part e                0.18
| PB exmol part f                0.17
| PB epsbnd                      0.01
| PB epsmap                      0.04
| PB calsa                       0.00


  Maximum number of minimization cycles reached.
| PB NB list                     0.00
| PB FD grid                     0.00
| PB Sasa                        0.88
| PB FD force                    1.71
| PB Set linear sys              0.67
| PB Solver                      0.59
| PB Multiple                    0.00
| PB Direct                      0.02
| NP Sasa                        0.04
| NP Cavity                      0.00
| NP Dispersion                  1.48
| PB SA srf                      0.05
| PB SA arc                      0.83
| PB SA arc setup                0.01
| PB circle                      0.75
| PB exclude                     0.07
| PB exmol                       0.65
| PB exmol setup                 0.09
| PB exmol part a                0.00
| PB exmol part b                0.06
| PB exmol part c                0.02
| PB exmol part d                0.01
| PB exmol part e                0.19
| PB exmol part f                0.17
| PB epsbnd                      0.01
| PB epsmap                      0.03
| PB calsa                       0.00


                    FINAL RESULTS



   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
      1       8.0327E+05     2.1245E+01     1.2020E+02     C4        238

 BOND    =      274.7205  ANGLE   =      521.9919  DIHED      =      905.4760
 UB      =   806881.1145  IMP     =      290.6322  CMAP       =        0.0000
 VDWAALS =     -454.0483  EEL     =     5336.7313  EPB        =    -8051.8732
 1-4 VDW =      454.5985  1-4 EEL =    -2889.1222  RESTRAINT  =        0.0000
 ECAVITY =      562.1122  EDISPER =     -566.7790
minimization completed, ENE= 0.80326555E+06 RMS= 0.212446E+02
minimizing coord set #    10
| PB NB list                     0.02
| PB FD grid                     0.03
| PB Sasa                        0.87
| PB FD force                    2.66
| PB Set linear sys              0.75
| PB Solver                      1.45
| PB Multiple                    0.00
| PB Direct                      0.02
| NP Sasa                        0.04
| NP Cavity                      0.00
| NP Dispersion                  1.49
| PB SA srf                      0.05
| PB SA arc                      0.82
| PB SA arc setup                0.01
| PB circle                      0.74
| PB exclude                     0.07
| PB exmol                       0.72
| PB exmol setup                 0.12
| PB exmol part a                0.02
| PB exmol part b                0.07
| PB exmol part c                0.02
| PB exmol part d                0.01
| PB exmol part e                0.18
| PB exmol part f                0.17
| PB epsbnd                      0.01
| PB epsmap                      0.04
| PB calsa                       0.00


  Maximum number of minimization cycles reached.
| PB NB list                     0.00
| PB FD grid                     0.00
| PB Sasa                        0.87
| PB FD force                    1.71
| PB Set linear sys              0.65
| PB Solver                      0.59
| PB Multiple                    0.00
| PB Direct                      0.02
| NP Sasa                        0.04
| NP Cavity                      0.00
| NP Dispersion                  1.49
| PB SA srf                      0.05
| PB SA arc                      0.82
| PB SA arc setup                0.01
| PB circle                      0.74
| PB exclude                     0.07
| PB exmol                       0.64
| PB exmol setup                 0.09
| PB exmol part a                0.00
| PB exmol part b                0.06
| PB exmol part c                0.02
| PB exmol part d                0.01
| PB exmol part e                0.18
| PB exmol part f                0.17
| PB epsbnd                      0.01
| PB epsmap                      0.03
| PB calsa                       0.00


                    FINAL RESULTS



   NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
      1       1.1592E+06     2.1427E+01     1.0365E+02     P         197

 BOND    =      288.0052  ANGLE   =      522.3729  DIHED      =      908.1888
 UB      =  1162720.0439  IMP     =      343.2956  CMAP       =        0.0000
 VDWAALS =     -441.7057  EEL     =     5300.0885  EPB        =    -8053.3491
 1-4 VDW =      459.3315  1-4 EEL =    -2858.1516  RESTRAINT  =        0.0000
 ECAVITY =      563.5297  EDISPER =     -572.8056
minimization completed, ENE= 0.11591788E+07 RMS= 0.214269E+02
TRAJENE: Trajectory file ended
TRAJENE: Trajene complete.

--------------------------------------------------------------------------------
   5.  TIMINGS
--------------------------------------------------------------------------------

|             PB Nonbond                63.93 (67.38% of Nonbo)
|             NP Nonbond                30.94 (32.62% of Nonbo)
|          Nonbond force             94.88 (99.89% of Force)
|          Bond/Angle/Dihedral        0.11 ( 0.11% of Force)
|       Force time                94.98 (100.0% of Runmd)
|    Runmd Time                94.98 (99.85% of Total)
|    Other                      0.14 ( 0.15% of Total)
| Total time                95.13 (100.0% of ALL  )

| Highest rstack allocated:          0
| Highest istack allocated:          0

| Final Performance Info:
| -----------------------------------------------------
| Average timings for all steps:
|     Elapsed(s) =      95.08 Per Step(ms) =   95084.78
|         ns/day =       0.00   seconds/ns = **********
| -----------------------------------------------------

|           Job began  at 14:36:30.211  on 12/27/2013
|           Setup done at 14:36:30.255  on 12/27/2013
|           Run   done at 14:38:05.339  on 12/27/2013
|     wallclock() was called    1971 times
