   
 loading variables time was (sec)    0.00000000    
   
 realsiz ==            4
 igrid     ->            0                   33
 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                    5
 nnit      ->            0                    5
 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     ) (   6.4938019771497094E-310   4.8477449228780893E-310   1.7299860033063441E-260 )
 energy      -> sc
 sites -> aqp
 natom ->                 17250
 nmedia ->                     1
 nobject ->                     1
 At least 30 nonlinear iterations
 Direct mapping of epsilon: (0/1)(n/y)           1
 time to read in and/or assign rad/chrg=   2.22348905    
 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  -31.4471607    
   
 grid size                  :          33
 percent of box to be filled:   1053.82495    
 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) :   0.00000000       0.00000000       0.00000000    
 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     :           5
 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 :          30
 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
  
 !!! WARNING: part of system outside the box!
 number of charges coming from molecules            6
!!! WARNING : charge  N    NT0  2769 outside the box
!!! WARNING : charge  H2   NT0  2769 outside the box
!!! WARNING : charge  H3   NT0  2769 outside the box
!!! WARNING : charge  CA   NT0  2769 outside the box
!!! WARNING : charge  C    NT0  2769 outside the box
!!! WARNING : charge  O    NT0  2769 outside the box
 CHARGES OUTSIDE THE BOX AND NOT DOING FOCUSSING,THEREFORE STOP
