   
 loading variables time was (sec)    4.59163468E-41
   
 realsiz ==            4
 igrid     ->            0                  121
 scale     ->    10000.0000       1.0000000000000000     
 repsin    ->    2.00000000       2.0000000000000000     
 repsout   ->    80.0000000       80.000000000000000     
 radprb(1) ->    1.39999998       1.3999999999999999     
 conc(1)   ->    0.00000000      0.10000000000000001     
 ibctyp    ->            2                    4
 res2      ->    0.00000000       1.0000000000000000E-002
 nlit      ->            0                  500
 nnit      ->            0                   50
 py_relfac ->   0.997500002      0.20000000000000001     
 py_relpar ->    1.00000000      0.20000000000000001     
 py_pbx    ->  F T
 py_pby    ->  F T
 py_acent  > (   0.00000000       0.00000000       0.00000000     ) (   44.014699999999998        44.014699999999998        114.78100000000001      )
 energy      -> sc
 sites -> aqp
 natom ->                 17250
 nmedia ->                     1
 nobject ->                     1
 Direct mapping of epsilon: (0/1)(n/y)           1
 time to read in and/or assign rad/chrg=   2.43483996    
 object number :              1 ,  is a molecule
 cmin  -6.21400023      -6.15900040       102.617996    
 cmax   94.3639984       94.1890030       168.612000    
 Debye Lengths contained in the finite diff. box   1.27118099    
   
 grid size                  :         121
 percent of box to be filled:   89.7183380    
 scale,in grids/A :   1.00000000    
 xmin,xmax     (A):  -6.21400023       94.3639984    
 ymin,ymax     (A):  -6.15900040       94.1890030    
 zmin,zmax     (A):   102.617996       168.612000    
 x,y,z range   (A):    100.577995       100.348007       65.9940033    
 system geometric center in (A):   44.0750008       44.0149994       135.614990    
  grid  box is centered in (A) :   44.0147018       44.0147018       114.780998    
 object centre offset (gu)  :   0.00000000       0.00000000       0.00000000    
 outer dielectric           :   80.0000000    
 dielectric in medium number           0  :   80.0000000    
 dielectric in medium number           1  :   1.99999988    
 first kind salt concentration (M)   :  0.100000001    
 valences salt 1 are                   1  and           1
 second kind salt concentration (M)  :   0.00000000    
 valences salt 2 are                   0  and           0
 ionic strength (M)         :  0.100000001    
 debye length (A)           :   9.70593166    
 absolute temperature (K)   :   297.334198    
 ion exclusion radius (A)   :   2.00000000    
 probe radius facing water(A:   1.39999998    
 probe radius, internal (A) :   1.39999998    
 boundary conditions        : coulombic   
 x,y,z periodic bc. and volt. drop flags: T T F F F F
 # of linear iterations     :         500
 convergence by rms  change :   0.00000000      kt
 convergence by max  change :   9.99999978E-03  kt
 convergence by norm change :   0.00000000      kt
 # of non-linear iterations :          50
 non-linear energy calculat.: T
 manual relaxation parameter : T
 ionic direct energy contribution: F
 concentration map output   : F
 spherical charge distbn.   : F
 INSIGHT format output      : F
 site potential output      : T
 modified atom file output  : F
 map file label             :
qdiffxas: qdiffxs4 with an improved surfacing routine       
  convergence graph turned off
  potential listings turned off
  
 number of charges coming from molecules            6
 radmax2 ->   1.00000000       4.51792638E-41   8.40779079E-45   883251940
 start vw surface at    2.43619394    
 radmax2 ->   1.00000000       4.51792638E-41   8.40779079E-45   883251940
 Starting creating Van der Waals  Epsilon Map 
 radmax2 =   1.00000000       1.94500005       2.00000000    
 radmax2 ->   1.00000000       3.94500017       2.00000000     F   0.00000000       2.00000000    
 radmax2 ->   1.00000000       3.94500017       2.00000000     F
 radmax2 ->   1.00000000       3.94500017       2.00000000     F
 Ending creating Van der Waals  Epsilon Map 
 fill in re-entrant regions at    2.47281694    
 here in vwtms	
 boundary points facing continuum solvent=       199237
 total number of boundary points before elab.=       199237
 radpmax,radprb    1.39999998       1.39999998       1.39999998    
 # of vertices =          384  # of edges =          372
 # of atom-atom pairs =       291992
 time to find all pairs =    2.01169997E-02
 # pairs analyzed (atom-atom and atom-object)=       291992
 # exposed pairs (atom-atom and atom-object)=        40086
 no. arc points  =       943352
 no. surface atoms  =        12068  nbur =         5182
 mkacc time =   0.211867005    
 initial cube size too small, 
 in assigning accessible points to a grid
 therefore rescaling...
 grid for indexing accessible points =    2.18400002    
 bgp added m=       61321  bgp removed  mr =      125649
 bgp added m=        2055  bgp removed  mr =       33375
 bgp added m=          11  bgp removed  mr =          24
 bgp added m=           0  bgp removed  mr =           0
 time to grow re-entrant surface =   0.350353003    
 no. cavity mid-points inaccessible to solvent =            0
 after surface elaboration ibnum=       103576
     and               ibnumsurf=       103576
 scaling boundary grid points
 time taken =   0.147658005    
           0  points had to be assigned by global comparison
 time to turn everything in is   3.21885705    
   
 number of atom coordinates read  :        17250
 total number of assigned charges    :            6
 net assigned charge              :   -2.98023224E-08
 assigned positive charge         :    1.32999992    
 centred at (gu) :   61.2304153       60.7268791       60.9727669    
 assigned negative charge         :   -1.32999992    
 centred at (gu) :   61.1810150       60.8856812       60.9094543    
    
 number of dielectric boundary points      103576
 no. dielectric boundary points in salt =            0
 no. charged boundary grid points =           0
 iepsmp to db, and charging done at   3.22410798    
 number of grid points assigned charge          30
  
   setting boundary conditions
  
  some initial phi values:           61         121
  midg,midg,1; midg,midg,igrid 
  -3.01006366E-06   1.99471833E-06
  midg,1,midg; midg,igrid,midg 
   7.32164335E-06  -5.01691829E-06
  1,midg,midg; igrid,midg,midg 
  -2.15888576E-06   1.61548087E-06
 using entered value for relaxation of:   0.200000003    
 estimated iterations to convergence          12
   
 setup time was (sec)    3.22531104    
   
 isolvarch           0
 now iterating at: 18:46:44
 linear rel. parameter =    1.05572808    
 non linear fixed rel. parameter =  0.200000003    
  
  
   rms-change     max change         #iterations
   2.42930278E-03  0.519695282      at           10 iterations
   6.65213680E-04   8.95171165E-02  at           20 iterations
   2.89343938E-04   2.97231674E-02  at           30 iterations
   1.75273657E-04   1.72032118E-02  at           40 iterations
   1.32473753E-04   1.42899752E-02  at           50 iterations
   1.10244750E-04   1.17772818E-02  at           60 iterations
   9.53030685E-05   9.69839096E-03  at           70 iterations
   8.38597407E-05   7.99465179E-03  at           80 iterations
   7.45623765E-05   6.60777092E-03  at           90 iterations
   6.67844361E-05   5.48219681E-03  at          100 iterations
   6.01659303E-05   4.56881523E-03  at          110 iterations
   5.44692193E-05   3.83067131E-03  at          120 iterations
   4.95231980E-05   3.55696678E-03  at          130 iterations
   4.51976157E-05   3.30835581E-03  at          140 iterations
   4.13894813E-05   3.07661295E-03  at          150 iterations
   3.80188576E-05   2.86126137E-03  at          160 iterations
   3.50205155E-05   2.66116858E-03  at          170 iterations
   3.23409586E-05   2.47496367E-03  at          180 iterations
   2.99368330E-05   2.30205059E-03  at          190 iterations
   2.77723811E-05   2.14147568E-03  at          200 iterations
   2.58168257E-05   1.99258327E-03  at          210 iterations
   2.40452737E-05   1.85436010E-03  at          220 iterations
   2.24356663E-05   1.72626972E-03  at          230 iterations
   2.09701575E-05   1.60741806E-03  at          240 iterations
   1.96325818E-05   1.49720907E-03  at          250 iterations
   1.84091386E-05   1.39516592E-03  at          260 iterations
   1.72880027E-05   1.30033493E-03  at          270 iterations
   1.62594843E-05   1.21241808E-03  at          280 iterations
   1.53131095E-05   1.13111734E-03  at          290 iterations
   1.44418100E-05   1.05553865E-03  at          300 iterations
   1.36384106E-05   9.85503197E-04  at          310 iterations
   1.28956945E-05   9.20414925E-04  at          320 iterations
   1.22091169E-05   8.60095024E-04  at          330 iterations
   1.15740431E-05   8.04007053E-04  at          340 iterations
   1.09843704E-05   7.51972198E-04  at          350 iterations
   1.04372102E-05   7.03752041E-04  at          360 iterations
   9.92860441E-06   6.58929348E-04  at          370 iterations
   9.45532975E-06   6.17206097E-04  at          380 iterations
   9.01459407E-06   5.78403473E-04  at          390 iterations
   8.60371165E-06   5.42402267E-04  at          400 iterations
   8.22029051E-06   5.08785248E-04  at          410 iterations
   7.86158580E-06   4.77552414E-04  at          420 iterations
   7.52607457E-06   4.48465347E-04  at          430 iterations
   7.21210654E-06   4.21524048E-04  at          440 iterations
   6.91775631E-06   3.96370888E-04  at          450 iterations
   6.64162553E-06   3.72648239E-04  at          460 iterations
   6.38219581E-06   3.50594521E-04  at          470 iterations
   6.13867678E-06   3.30328941E-04  at          480 iterations
   5.90918262E-06   3.11136246E-04  at          490 iterations
   5.69321946E-06   2.93374062E-04  at          500 iterations
  
 now for the non-linear iterations
  
   rms-change     max change         #iterations
                    New relaxation parameter =      0.200000003    
   5.55565521E-07   2.86102295E-05           1 it.                   
   5.60741455E-07   2.87294388E-05           2 it.                   
   5.58767567E-07   2.86102295E-05           3 it.                   
   5.56884743E-07   2.84910202E-05           4 it.                   
   5.55235545E-07   3.05175781E-05           5 it.                   
   5.52804750E-07   2.81333923E-05           6 it.                   
   5.50809830E-07   2.78949738E-05           7 it.                   
   5.48828552E-07   2.77757645E-05           8 it.                   
   5.46865238E-07   2.76565552E-05           9 it.                   
   5.44921818E-07   2.75373459E-05          10 it.                   
   5.43045019E-07   2.72989273E-05          11 it.                   
   5.41210795E-07   2.71797180E-05          12 it.                   
   5.39136011E-07   2.69412994E-05          13 it.                   
   5.37174344E-07   2.68220901E-05          14 it.                   
   5.35291974E-07   2.67028809E-05          15 it.                   
   5.33874470E-07   3.05175781E-05          16 it.                   
   5.31528372E-07   2.63452530E-05          17 it.                   
   5.29701708E-07   2.62260437E-05          18 it.                   
   5.27709744E-07   2.61068344E-05          19 it.                   
   5.25989094E-07   2.59876251E-05          20 it. full non-linearity
   5.24649863E-07   3.05175781E-05          21 it. full non-linearity
   5.22293703E-07   2.56299973E-05          22 it. full non-linearity
   5.20520587E-07   2.55107880E-05          23 it. full non-linearity
 finished qdiffx linear iterations
 at                       : 18:46:45
 time taken (sec)         :    4.28705978    
 # full non-linear loops  :            1
 mean,max change (kT/e)   :    0.00000000       0.00000000    
 self-reaction field energy :      -54482.6602      kt
 total s.charge,no epsin carrying :   -0.0004
 corrected reaction field energy:   -3.3074107561874535       kt
 total reaction field energy :     -54485.967567006184       kt
 coulombic energy :                -184.81169723714117       kt
 rho*phi/2 term in solution :        -1.80864925E-04 kt
 osmotic pressure term      :         1.80821080E-04 kt
 All required energy terms but grid and self_react.:  -3.30741072     kt
 energy calculations done at   4.29308796    
  -1.14071736E-06  -1.14071736E-06          46          46           1
  -4.13046451E-04  -4.13046451E-04          46          46          91
   
 total cpu time was (sec)    1.85828805    
   
 DelPhi exited at 18:46:45
