
La Banane : simulation program, v1.0

Reading input parameters from default.params
   header_file = poly_ban.head
   config_file = poly_ban.config
   mass_file = mass.ff
   color_file = color.map
   header_file_save = poly_ban.head.1
   config_file_save = poly_ban.config.1
   pressure_star = 5.8
   n_layers = 4
   layer_spacing = 6
   skin = 1.4
   dr_max = 0.05
   ratio_du_dr = 0.25
   dside_max = 0.001
   reshape_axis = 3
   n_reshape = 1
   cell_switch = 1
   n_cycles = 1000000
   n_block = 200000
   n_thermo = 10
   n_trajec = 100
   opt_switch = 0
   n_opt = 50
   graph_switch = 6
   n_graph = 1
   radius_sph = 0.5
   radius_cyl = 0.5
   resph = 8
   antialias_switch = 0
   species_choice = -1
   i_ran = 39847

Reading input parameters from run1.params
   open_angle = 60 degrees
   pressure_star = 8.05
   layer_spacing = 7.2
   n_layers = 4
   n_cycles = 100
   n_block = 10
   n_thermo = 10
   n_reshape = 1
   n_trajec = 10
   opt_switch = 1
   n_opt = 1000
   graph_switch = 0
   n_graph = 1
   i_ran = 39847
Total number of atoms 400
   side[0][0] = 6.03001
   side[0][1] = 0
   side[0][2] = 0
   side[1][1] = 6.03001
   side[1][2] = 0
   side[2][2] = 28.8
   length1 = 2, length2 =2
   dr_max = 0.05
   ratio_du_dr = 0.25
   dside_max = 0.005
   skin = 1.4
 I am before allocating atom_coords memory n_atoms 400
 I am after allocating atom_coords memory
Finished reading atom_coords
 length1 2 length2 2
 n_sphero 300
 n_mols 100 , rho 0.095493 v0 5.23599, rho_star 0.5
Force field parameters for species 0

mass parameters
0 C_3 1
1 C_3 1
2 C_3 1
3 C_3 1
Force field parameters for species 0

Template atom type - id
0 C_3 0
1 C_3 0
2 C_3 0
3 C_3 0

Atom type - Id matching
C_3 0

Entering main MC loop

Block averages for block 0, MC cycles 1 - 10
   h[0][0] = 6.02824
   h[1][1] = 6.02721
   h[2][2] = 28.7998
   volume = 1046.4
   rho_star = 0.500383
   layer_spacing = 7.19994
         i_species = 0
   q = -0.499502 6.26669e-07 0.00146666
       6.26669e-07 -0.499563 0.0025539
       0.00146666 0.0025539 0.999065
   cos_theta = 0.999998
   theta = 0.112597 degrees
   phi = 60.1309 degrees
   lambda[0] = 0.999071
   lambda[1] = -0.499504
   lambda[2] = -0.499567
   mol_accept = 0.436747
   reshape_accept = 0.714286

Block averages for block 1, MC cycles 11 - 20
   h[0][0] = 6.0294
   h[1][1] = 6.02873
   h[2][2] = 28.8016
   volume = 1046.93
   rho_star = 0.500129
   layer_spacing = 7.20041
         i_species = 0
   q = -0.49891 -5.11732e-05 -0.000279383
       -5.11732e-05 -0.498989 0.00453607
       -0.000279383 0.00453607 0.997898
   cos_theta = 0.999995
   theta = 0.173953 degrees
   phi = 93.5266 degrees
   lambda[0] = 0.997912
   lambda[1] = -0.498888
   lambda[2] = -0.499025
   mol_accept = 0.466068
   reshape_accept = 1

Block averages for block 2, MC cycles 21 - 30
   h[0][0] = 6.02677
   h[1][1] = 6.02864
   h[2][2] = 28.8023
   volume = 1046.48
   rho_star = 0.500343
   layer_spacing = 7.20057
         i_species = 0
   q = -0.498635 -2.98169e-06 -0.00284338
       -2.98169e-06 -0.498441 0.00600087
       -0.00284338 0.00600087 0.997076
   cos_theta = 0.99999
   theta = 0.254393 degrees
   phi = 115.35 degrees
   lambda[0] = 0.997105
   lambda[1] = -0.498464
   lambda[2] = -0.498641
   mol_accept = 0.496016
   reshape_accept = 0.833333

Block averages for block 3, MC cycles 31 - 40
   h[0][0] = 6.02576
   h[1][1] = 6.02811
   h[2][2] = 28.8028
   volume = 1046.23
   rho_star = 0.500462
   layer_spacing = 7.20069
         i_species = 0
   q = -0.498164 2.71702e-05 0.000799119
       2.71702e-05 -0.497756 0.00399265
       0.000799119 0.00399265 0.99592
   cos_theta = 0.999996
   theta = 0.156189 degrees
   phi = 78.684 degrees
   lambda[0] = 0.995931
   lambda[1] = -0.497766
   lambda[2] = -0.498166
   mol_accept = 0.491036
   reshape_accept = 0.333333

Block averages for block 4, MC cycles 41 - 50
   h[0][0] = 6.02576
   h[1][1] = 6.02868
   h[2][2] = 28.8067
   volume = 1046.47
   rho_star = 0.500347
   layer_spacing = 7.20167
         i_species = 0
   q = -0.49757 0.000177592 0.00220322
       0.000177592 -0.497566 0.00768652
       0.00220322 0.00768652 0.995136
   cos_theta = 0.999986
   theta = 0.306927 degrees
   phi = 74.0002 degrees
   lambda[0] = 0.995179
   lambda[1] = -0.497422
   lambda[2] = -0.497757
   mol_accept = 0.502988
   reshape_accept = 0.5

Block averages for block 5, MC cycles 51 - 60
   h[0][0] = 6.02545
   h[1][1] = 6.03226
   h[2][2] = 28.8146
   volume = 1047.33
   rho_star = 0.499938
   layer_spacing = 7.20366
         i_species = 0
   q = -0.496786 0.000289076 0.00387985
       0.000289076 -0.497198 0.00967081
       0.00387985 0.00967081 0.993984
   cos_theta = 0.999976
   theta = 0.400414 degrees
   phi = 68.1262 degrees
   lambda[0] = 0.994057
   lambda[1] = -0.496677
   lambda[2] = -0.49738
   mol_accept = 0.521436
   reshape_accept = 0.571429

Block averages for block 6, MC cycles 61 - 70
   h[0][0] = 6.02542
   h[1][1] = 6.03451
   h[2][2] = 28.8154
   volume = 1047.74
   rho_star = 0.49974
   layer_spacing = 7.20386
         i_species = 0
   q = -0.496332 -0.00020324 0.00742312
       -0.00020324 -0.496754 0.0106851
       0.00742312 0.0106851 0.993087
   cos_theta = 0.999962
   theta = 0.500287 degrees
   phi = 55.2069 degrees
   lambda[0] = 0.993201
   lambda[1] = -0.496255
   lambda[2] = -0.496945
   mol_accept = 0.499502
   reshape_accept = 0.6

Block averages for block 7, MC cycles 71 - 80
   h[0][0] = 6.02252
   h[1][1] = 6.0336
   h[2][2] = 28.8113
   volume = 1046.93
   rho_star = 0.500127
   layer_spacing = 7.20283
         i_species = 0
   q = -0.496074 -0.000379618 0.00636401
       -0.000379618 -0.496419 0.0145101
       0.00636401 0.0145101 0.992493
   cos_theta = 0.999943
   theta = 0.609534 degrees
   phi = 66.3232 degrees
   lambda[0] = 0.992662
   lambda[1] = -0.495833
   lambda[2] = -0.496829
   mol_accept = 0.493
   reshape_accept = 0.7

Block averages for block 8, MC cycles 81 - 90
   h[0][0] = 6.02392
   h[1][1] = 6.03111
   h[2][2] = 28.8097
   volume = 1046.68
   rho_star = 0.500247
   layer_spacing = 7.20242
         i_species = 0
   q = -0.49581 -5.6002e-05 0.0034547
       -5.6002e-05 -0.496017 0.0234607
       0.0034547 0.0234607 0.991827
   cos_theta = 0.999873
   theta = 0.912879 degrees
   phi = 81.624 degrees
   lambda[0] = 0.992205
   lambda[1] = -0.495797
   lambda[2] = -0.496408
   mol_accept = 0.527
   reshape_accept = 0.8

Block averages for block 9, MC cycles 91 - 100
   h[0][0] = 6.02573
   h[1][1] = 6.0235
   h[2][2] = 28.8015
   volume = 1045.38
   rho_star = 0.500869
   layer_spacing = 7.20038
         i_species = 0
   q = -0.495384 0.000340282 0.00140102
       0.000340282 -0.495923 0.0261144
       0.00140102 0.0261144 0.991307
   cos_theta = 0.999846
   theta = 1.00712 degrees
   phi = 86.9149 degrees
   lambda[0] = 0.991767
   lambda[1] = -0.495294
   lambda[2] = -0.496473
   mol_accept = 0.511489
   reshape_accept = 0.777778

Run averages
   h[0][0] = 6.0259 +/- 0.000616944
   h[1][1] = 6.02963 +/- 0.00103876
   h[2][2] = 28.8066 +/- 0.00184043
   volume = 1046.66 +/- 0.20348
   rho_star = 0.500259 +/- 9.72657e-05
   layer_spacing = 7.20164 +/- 0.000460109
   q = -0.497317 1.41732e-05 0.00238689
       1.41732e-05 -0.497463 0.0109211
       0.00238689 0.0109211 0.994779
   cos_theta = 0.999972 +/- 1.72065e-05
   theta = 0.429194 degrees
   phi = 77.6698 +/- 5.59548 degrees
   lambda[0] = 0.994863 +/- 0.000803891
   lambda[1] = -0.497321 +/- 0.000456513
   lambda[2] = -0.497543 +/- 0.00034881
   mol_accept = 0.49456
   reshape_accept = 0.703704
