   
 loading variables time was (sec)    4.20389539E-45
   
 realsiz ==            4
 igrid     ->            0                   81
 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 F
 py_pby    ->  F F
 py_acent  > (   0.00000000       0.00000000       0.00000000     ) (   71.400000000000006        68.989999999999995        33.496000000000002      )
 energy      -> sc
 sites -> aqp
 natom ->                  2298
 nmedia ->                     1
 nobject ->                     1
 Direct mapping of epsilon: (0/1)(n/y)           1
 time to read in and/or assign rad/chrg=  0.941071987    
 object number :              1 ,  is a molecule
 cmin   51.0270004       48.4469986       1.67700005    
 cmax   95.4900055       98.3430023       65.1309967    
 Debye Lengths contained in the finite diff. box   1.68577278    
   
 grid size                  :          81
 percent of box to be filled:   79.5475006    
 scale,in grids/A :   1.00000000    
 xmin,xmax     (A):   51.0270004       95.4900055    
 ymin,ymax     (A):   48.4469986       98.3430023    
 zmin,zmax     (A):   1.67700005       65.1309967    
 x,y,z range   (A):    44.4630051       49.8960037       63.4539948    
 system geometric center in (A):   73.2584991       73.3950043       33.4039993    
  grid  box is centered in (A) :   71.4000015       68.9899979       33.4959984    
 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: F F 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         1460
 radmax2 ->   1.00000000       1.35631564E-19   2.80259693E-45   538976288
 start vw surface at   0.941298008    
 radmax2 ->   1.00000000       1.35631564E-19   2.80259693E-45   538976288
 Starting creating Van der Waals  Epsilon Map 
 radmax2 =   1.00000000       1.94500005       2.00000000    
 radmax2 ->   1.00000000       3.94500017       2.00000000     T   0.00000000       2.00000000    
 radmax2 ->   1.00000000       3.94500017       2.00000000     T
 radmax2 ->   1.00000000       3.94500017       2.00000000     T
 setout method 1 T F
 Ending creating Van der Waals  Epsilon Map 
 fill in re-entrant regions at   0.952040970    
 here in vwtms	
 boundary points facing continuum solvent=        15998
 total number of boundary points before elab.=        15998
 radpmax,radprb    1.39999998       1.39999998       1.39999998    
 # of vertices =          384  # of edges =          372
 # of atom-atom pairs =        37128
 time to find all pairs =    4.12200019E-03
 # pairs analyzed (atom-atom and atom-object)=        37128
 # exposed pairs (atom-atom and atom-object)=         4308
 no. arc points  =       110174
 no. surface atoms  =         1360  nbur =          938
 mkacc time =    6.70240000E-02
 initial cube size too small, 
 in assigning accessible points to a grid
 therefore rescaling...
 grid for indexing accessible points =    1.48399997    
 bgp added m=        3241  bgp removed  mr =        7973
 bgp added m=          87  bgp removed  mr =        1413
 bgp added m=           0  bgp removed  mr =           0
 time to grow re-entrant surface =    4.88010012E-02
 no. cavity mid-points inaccessible to solvent =            0
 after surface elaboration ibnum=         9940
     and               ibnumsurf=         9940
 scaling boundary grid points
 time taken =    3.66140008E-02
           0  points had to be assigned by global comparison
 time to turn everything in is   1.11426902    
   
 number of atom coordinates read  :         2298
 total number of assigned charges    :         1460
 net assigned charge              :   -27.1600094    
 assigned positive charge         :    231.887329    
 centred at (gu) :   43.1207581       43.3102417       41.9477692    
 assigned negative charge         :   -259.046967    
 centred at (gu) :   43.0053406       43.1803017       41.7531624    
    
 number of dielectric boundary points        9940
 no. dielectric boundary points in salt =            0
 no. charged boundary grid points =        1568
 ## out of them,         118  charged points are in solution ## Increased resolution is needed
 iepsmp to db, and charging done at   1.12219501    
 number of grid points assigned charge        8705
  
   setting boundary conditions
  
  some initial phi values:           41          81
  midg,midg,1; midg,midg,igrid 
 -0.432375371     -0.285362214    
  midg,1,midg; midg,igrid,midg 
  -6.29431605E-02 -0.153925925    
  1,midg,midg; igrid,midg,midg 
  -7.88833201E-02  -9.56424177E-02
 using entered value for relaxation of:   0.200000003    
 estimated iterations to convergence          12
   
 setup time was (sec)    2.20279288    
   
 isolvarch           0
 now iterating at: 11:16:54
 linear rel. parameter =    1.05572808    
 non linear fixed rel. parameter =  0.200000003    
  
  
   rms-change     max change         #iterations
   5.01434729E-02   3.05043030      at           10 iterations
   1.79476589E-02  0.814041138      at           20 iterations
   1.09626558E-02  0.299682617      at           30 iterations
   8.43115617E-03  0.141717911      at           40 iterations
   7.12516997E-03  0.118861198      at           50 iterations
   6.27763895E-03  0.109207630      at           60 iterations
   5.65190706E-03   9.97309685E-02  at           70 iterations
   5.15355356E-03   9.08613205E-02  at           80 iterations
   4.73771058E-03   8.27255249E-02  at           90 iterations
   4.38006967E-03   7.53488541E-02  at          100 iterations
   4.06615017E-03   6.86960220E-02  at          110 iterations
   3.78667959E-03   6.27107620E-02  at          120 iterations
   3.53520061E-03   5.73263168E-02  at          130 iterations
   3.30728199E-03   5.24826050E-02  at          140 iterations
   3.09950043E-03   4.81243134E-02  at          150 iterations
   2.90914183E-03   4.41970825E-02  at          160 iterations
   2.73418357E-03   4.06532288E-02  at          170 iterations
   2.57262774E-03   3.74507904E-02  at          180 iterations
   2.42313836E-03   3.45544815E-02  at          190 iterations
   2.28450354E-03   3.25851440E-02  at          200 iterations
   2.15560105E-03   3.09543610E-02  at          210 iterations
   2.03555636E-03   2.93893814E-02  at          220 iterations
   1.92358217E-03   2.78902054E-02  at          230 iterations
   1.81886228E-03   2.64539719E-02  at          240 iterations
   1.72085280E-03   2.50816345E-02  at          250 iterations
   1.62898388E-03   2.37731934E-02  at          260 iterations
   1.54279789E-03   2.25276947E-02  at          270 iterations
   1.46185048E-03   2.13432312E-02  at          280 iterations
   1.38579216E-03   2.02140808E-02  at          290 iterations
   1.31413445E-03   1.91440582E-02  at          300 iterations
   1.24662672E-03   1.81255341E-02  at          310 iterations
   1.18297420E-03   1.71613693E-02  at          320 iterations
   1.12293777E-03   1.62467957E-02  at          330 iterations
   1.06625934E-03   1.53779984E-02  at          340 iterations
   1.01272890E-03   1.45568848E-02  at          350 iterations
   9.62154823E-04   1.37786865E-02  at          360 iterations
   9.14269476E-04   1.30405426E-02  at          370 iterations
   8.68976698E-04   1.23443604E-02  at          380 iterations
   8.26083298E-04   1.16844177E-02  at          390 iterations
   7.85460405E-04   1.10607147E-02  at          400 iterations
   7.46976701E-04   1.04703903E-02  at          410 iterations
   7.10553722E-04   9.91249084E-03  at          420 iterations
   6.75960619E-04   9.38224792E-03  at          430 iterations
   6.43148611E-04   8.88538361E-03  at          440 iterations
   6.12016243E-04   8.41617584E-03  at          450 iterations
   5.82460314E-04   7.96794891E-03  at          460 iterations
   5.54420403E-04   7.54356384E-03  at          470 iterations
   5.27775846E-04   7.14588165E-03  at          480 iterations
   5.02516690E-04   6.76918030E-03  at          490 iterations
   4.78479837E-04   6.41250610E-03  at          500 iterations
  
 now for the non-linear iterations
  
   rms-change     max change         #iterations
                    New relaxation parameter =      0.200000003    
   1.68760904E-04   5.46875000E-02           1 it.                   
   2.18670801E-04   5.75809479E-02           2 it.                   
   2.29933285E-04   4.51412201E-02           3 it.                   
   2.42103750E-04   3.67050171E-02           4 it.                   
   2.55290506E-04   3.09524536E-02           5 it.                   
   2.68193835E-04   2.68516541E-02           6 it.                   
   2.80039356E-04   2.38008499E-02           7 it.                   
   2.90607015E-04   2.14471817E-02           8 it.                   
   2.99869425E-04   1.95751190E-02           9 it.                   
   3.07916256E-04   1.80463791E-02          10 it.                   
   3.14853649E-04   1.67703629E-02          11 it.                   
   3.20803461E-04   1.56869888E-02          12 it.                   
   3.25869740E-04   1.47523880E-02          13 it.                   
   3.30144132E-04   1.39341354E-02          14 it.                   
   3.33720789E-04   1.32112503E-02          15 it.                   
   3.36661411E-04   1.25646591E-02          16 it.                   
   3.39039660E-04   1.20077133E-02          17 it.                   
   3.40915984E-04   1.17082596E-02          18 it.                   
   3.42334912E-04   1.14526749E-02          19 it.                   
   3.43349006E-04   1.12352371E-02          20 it. full non-linearity
   3.28102702E-04   1.10187531E-02          21 it. full non-linearity
   3.18496604E-04   1.07564926E-02          22 it. full non-linearity
   3.08430055E-04   1.04503632E-02          23 it. full non-linearity
   2.99929874E-04   1.01480484E-02          24 it. full non-linearity
   2.91329750E-04   9.86480713E-03          25 it. full non-linearity
 finished qdiffx linear iterations
 at                       : 11:16:55
 time taken (sec)         :    2.74623704    
 # full non-linear loops  :            1
 mean,max change (kT/e)   :    0.00000000       0.00000000    
 self-reaction field energy :      -4121152.00      kt
 total s.charge,no epsin carrying :   13.6750
 corrected reaction field energy:   -8912.9752540073750       kt
 total reaction field energy :     -4130064.9752540071       kt
 coulombic energy :                -17653.452863260794       kt
 rho*phi/2 term in solution :        -34.6572113     kt
 osmotic pressure term      :         20.7603512     kt
 All required energy terms but grid and self_react.:  -8912.97559     kt
 energy calculations done at   2.80268598    
   
 total cpu time was (sec)    1.86180007    
   
 DelPhi exited at 11:16:55
