 =================================================
 =                                               =
 =                C M I P  (2.6.7)               =
 =          J. Ll. Gelpi, A. Morreale,           =
 =            F. J. Luque, M.Orozco              =
 =      Dept. Biochemistry. Univ. Barcelona      =
 =                  1999-2021                    =
 =================================================

  Code for ASA calculation by Juan F. Recio       

#T Run started at    9:25:23 h on 10-11-2017
 SIZES
 -----
 MAXTIP:           100
 MAXATH:            80000
 MAXATP x MAXCONF:  50000

 INPUT FILES
 -----------
    Calc. settings: /data/soft/CMIP/dist/tests/solv.in                
 VdW Parameters:      /data/soft/CMIP/dist/tests/../dat/vdwprm          
 PDB Host:            /data/soft/CMIP/dist/tests/1kim_l.pdb             

 OUTPUT FILES
 ------------
 LOG file:            1kim_l.solv.out                                   
 Grid Out:            1kim_l.mep.grd                                    
 Cube Output File:    1kim_l.mep.cube                                   

 Parameters
 ----------
 Solvation & MEP                                                                
 &cntrl                                                                         
  tipcalc=0, readgrid=2,vdw=0,irest=0,orest=0,perfill=0.2                       
  intx=0.5,inty=0.5,intz=0.5                                                    
  coorfmt=2                                                                     
  calcgrid=1,pbelec=1,novdwgrid=1,solvenergy=1                                  
  dielc=1,dielsol=80                                                            
  cubeoutput=1                                                                  
 &end                                                                           

 18 VdW parameters loaded successfully

 Host:        31 atoms loaded, charge    -0.010

 TYPE OF CALCULATION: MIP
 Guest is a OW   with charge   1.000

 AUTOMATIC GRID
 --------------
 Fill:    0.200
Automatic Grid                                                                                                                      
 Grid Size:      43.000  24.500  32.000  90.000  90.000  90.000
 Grid density:    86   49   64
 Grid units:      0.500   0.500   0.500
 Grid origin:    25.946  70.696  37.839
 Grid center:    47.446  82.946  53.839
     282750 Grid points

 All input data read succesfully

 Warning: Dielectric grid computed at double density
 Mapping host molecule to grid
   Total charge            :   -9.99992713E-03
   Low diel. grid points   :        18524 (   289.437500      A3)
   High diel. grid points  :      2190859
   I Str=0 grid points     :       282750
   Boundary grid points    :        11580

 CLHOST=           0
 EXTERNAL CUTOFF=   999999.000    
 Checking potentials to calculate...
 - Electrostatic 
     Dielectric type    :            0
     Dielectric constant:    1.00000000    
 VdW Grids completed
     Poisson-Boltzmann calculation requested
     Focussing          :            0
     Initial potentials :            2
     Solute  Dielectric :    1.00000000    
     Solvent Dielectric :    80.0000000    
     Solvent radius     :    1.39999998    
     Convergence crit.  :    9.99999975E-05
     Ionic strength     :    0.00000000    
 Gas phase calculation
          20  0.268603295       13.8717184    
          40  0.115696549       3.07183313    
          60   4.11537029E-02   1.01421309    
          80   1.24119865E-02  0.578782380    
         100   3.17251869E-03  0.232521608    
         120   7.01053825E-04   3.84999402E-02
         140   1.69121442E-04   1.54380435E-02
         160   4.12021145E-05   3.73878679E-03
         180   9.42828501E-06   4.38022456E-04
         200   2.24505811E-06   1.14502291E-04
 Converged at   204 iterations (Mean:       0.167E-05, Max:      0.949E-04)
 Potentials:   -595.512   354.648
 Solvent calculation
 Potentials:     -0.025     0.017
          20   4.99454401E-02   35.4782867    
          40   1.57161076E-02   14.2117424    
          60   4.24152985E-03   1.69021273    
          80   1.18144113E-03  0.439713478    
         100   3.15345504E-04  0.100131817    
         120   7.84299700E-05   2.27834601E-02
         140   1.83675365E-05   3.86483804E-03
         160   4.44887610E-06   8.82891880E-04
         180   1.05463471E-06   2.09830527E-04
 Converged at   191 iterations (Mean:       0.468E-06, Max:      0.900E-04)
 Potentials:   -582.548   362.095

Electrostatic Energy (gas)  :    784.035 kcal/mol
Electrostatic Energy (solv) :    773.818 kcal/mol
Electrostatic Solvation     :    -10.217 kcal/mol

 E. Min. at        -582.5480 kcal/mol
   - Offset   :       0.0000 kcal/mol
   - Electr.  :    -582.5480 kcal/mol
   - Vdw      :       0.0000 kcal/mol
   - Int      :       0.0000 kcal/mol
 Energy grid (BINARY) written successfully
 CUBE file written successfully

#T Run finished at   9:25:25 h on 10-11-2017

#T       T I M I N G S 
#T       ---------------
#T         Input:     0.000 s,   0.00%
#T         Setup:     0.250 s,  14.29%
#T         Grids:     1.250 s,  71.43%
#T        Energy:     0.125 s,   7.14%
#T        Output:     0.125 s,   7.14%
 ----------------------------------
#T         TOTAL:     1.750 s ( 0.00 h)
