
La Banane : simulation program, v1.0

Reading input parameters from default.params
   header_file = ban.head
   config_file = ban.config
   mass_file = mass.ff
   color_file = color.map
   header_file_save = ban.head.1
   config_file_save = ban.config.1
   pressure_star = 5.8
   n_layers = 4
   layer_spacing = 6
   skin = 1.4
   dr_max = 0.1
   ratio_du_dr = 0.05
   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 = 4.05
   layer_spacing = 6
   n_layers = 4
   n_cycles = 2
   n_block = 1
   n_thermo = 1
   n_trajec = 1
   opt_switch = 1
   n_opt = 1000
   graph_switch = 3
   n_graph = 1
   i_ran = 39847
Total number of atoms 6
   side[0][0] = 20
   side[0][1] = 0
   side[0][2] = 0
   side[1][1] = 20
   side[1][2] = 0
   side[2][2] = 20
   length1 = 3, length2 =3
   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 6
 I am after allocating atom_coords memory
Finished reading atom_coords
 length1 3 length2 3
 n_sphero 4
 n_mols 2 , rho 0.00025 v0 7.59218, rho_star 0.00189805
Force field parameters for species 0

mass parameters
0 C_3 1
1 C_3 1
2 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

Atom type - Id matching
C_3 0
sphero 0 length 3
sphero 1 length 3
sphero 2 length 3
sphero 3 length 3
 mol_coords [0][0] = -7.42319
 mol_coords [0][1] = 4.13998
 mol_coords [0][2] = -8.43441
 mol_coords [1][0] = -1.99774
 mol_coords [1][1] = -9.4085
 mol_coords [1][2] = -2.72073
 s_sphero[0][0] = -0.37116 , u_sphero[0][0] = 0
 s_sphero[0][1] = 0.206999 , u_sphero[0][1] = 0
 s_sphero[0][2] = -0.346721 , u_sphero[0][2] = -1
 s_sphero[1][0] = -0.37116 , u_sphero[1][0] = 0
 s_sphero[1][1] = 0.206999 , u_sphero[1][1] = 0
 s_sphero[1][2] = -0.496721 , u_sphero[1][2] = -0.999993
 s_sphero[2][0] = -0.099887 , u_sphero[2][0] = 0
 s_sphero[2][1] = -0.470425 , u_sphero[2][1] = 0
 s_sphero[2][2] = -0.0610365 , u_sphero[2][2] = -1
 s_sphero[3][0] = -0.099887 , u_sphero[3][0] = 0
 s_sphero[3][1] = -0.470425 , u_sphero[3][1] = 0
 s_sphero[3][2] = -0.211036 , u_sphero[3][2] = -1

Esc to exit from initial condition and start the main MC loop.

Entering main MC loop
sca_mol_coords[1][0]= -0.099887
sca_mol_coords[1][1]= -0.470425
sca_mol_coords[1][2]= -0.136036
 mol_coords_trial[0]=-2.01699, sc_coord_tri[0]=-0.10085
 mol_coords_trial[1]=-9.42222, sc_coord_tri[1]=-0.471111
 mol_coords_trial[2]=-2.74829, sc_coord_tri[2]=-0.137415
 sc_atom_coords_trial[0][0] = -0.102982
 sc_atom_coords_trial[0][1] = -0.469805
 sc_atom_coords_trial[0][2] = 0.0125645
 sc_atom_coords_trial[1][0] = -0.10085
 sc_atom_coords_trial[1][1] = -0.471111
 sc_atom_coords_trial[1][2] = -0.137415
 sc_atom_coords_trial[2][0] = -0.0987169
 sc_atom_coords_trial[2][1] = -0.472417
 sc_atom_coords_trial[2][2] = -0.287394
 mol_coords[1][0]=-2.01699, sc_mol_coords[1][0] = -0.10085
 mol_coords[1][1]=-9.42222, sc_mol_coords[1][1] = -0.471111
 mol_coords[1][2]=-2.74829, sc_mol_coords[1][2] = -0.137415
sca_mol_coords[0][0]= -0.37116
sca_mol_coords[0][1]= 0.206999
sca_mol_coords[0][2]= -0.421721
 mol_coords_trial[0]=-7.38932, sc_coord_tri[0]=-0.369466
 mol_coords_trial[1]=4.14341, sc_coord_tri[1]=0.20717
 mol_coords_trial[2]=-8.46715, sc_coord_tri[2]=-0.423357
 sc_atom_coords_trial[0][0] = -0.367905
 sc_atom_coords_trial[0][1] = 0.208302
 sc_atom_coords_trial[0][2] = -0.27337
 sc_atom_coords_trial[1][0] = -0.369466
 sc_atom_coords_trial[1][1] = 0.20717
 sc_atom_coords_trial[1][2] = -0.423358
 sc_atom_coords_trial[2][0] = -0.371026
 sc_atom_coords_trial[2][1] = 0.206039
 sc_atom_coords_trial[2][2] = 0.426656
 mol_coords[0][0]=-7.38932, sc_mol_coords[0][0] = -0.369466
 mol_coords[0][1]=4.14341, sc_mol_coords[0][1] = 0.20717
 mol_coords[0][2]=-8.46715, sc_mol_coords[0][2] = -0.423357

Block averages for block 0, MC cycles 1 - 1
   h[0][0] = 20
   h[1][1] = 20
   h[2][2] = 20
   volume = 8000
   rho_star = 0.00189805
   layer_spacing = 5
         i_species = 0
   q = -0.499767 -3.40389e-05 -0.00286051
       -3.40389e-05 -0.4999 0.012186
       -0.00286051 0.012186 0.999668
   cos_theta = 0.999965
   theta = 0.478224 degrees
   phi = 103.213 degrees
   lambda[0] = 0.999772
   lambda[1] = -0.499772
   lambda[2] = -0.5
   mol_accept = 1
   reshape_accept = NaNQ
sca_mol_coords[0][0]= -0.369466
sca_mol_coords[0][1]= 0.20717
sca_mol_coords[0][2]= -0.423357
 mol_coords_trial[0]=-7.43763, sc_coord_tri[0]=-0.371881
 mol_coords_trial[1]=4.19325, sc_coord_tri[1]=0.209663
 mol_coords_trial[2]=-8.51087, sc_coord_tri[2]=-0.425544
 sc_atom_coords_trial[0][0] = -0.369626
 sc_atom_coords_trial[0][1] = 0.211986
 sc_atom_coords_trial[0][2] = -0.275579
 sc_atom_coords_trial[1][0] = -0.371881
 sc_atom_coords_trial[1][1] = 0.209663
 sc_atom_coords_trial[1][2] = -0.425544
 sc_atom_coords_trial[2][0] = -0.374137
 sc_atom_coords_trial[2][1] = 0.20734
 sc_atom_coords_trial[2][2] = 0.424492
 mol_coords[0][0]=-7.43763, sc_mol_coords[0][0] = -0.371881
 mol_coords[0][1]=4.19325, sc_mol_coords[0][1] = 0.209663
 mol_coords[0][2]=-8.51087, sc_mol_coords[0][2] = -0.425544
sca_mol_coords[0][0]= -0.371881
sca_mol_coords[0][1]= 0.209663
sca_mol_coords[0][2]= -0.425544
 mol_coords_trial[0]=-7.42446, sc_coord_tri[0]=-0.371223
 mol_coords_trial[1]=4.17366, sc_coord_tri[1]=0.208683
 mol_coords_trial[2]=-8.55977, sc_coord_tri[2]=-0.427988
 sc_atom_coords_trial[0][0] = -0.369801
 sc_atom_coords_trial[0][1] = 0.211357
 sc_atom_coords_trial[0][2] = -0.278019
 sc_atom_coords_trial[1][0] = -0.371223
 sc_atom_coords_trial[1][1] = 0.208683
 sc_atom_coords_trial[1][2] = -0.427989
 sc_atom_coords_trial[2][0] = -0.372645
 sc_atom_coords_trial[2][1] = 0.206009
 sc_atom_coords_trial[2][2] = 0.422043
 mol_coords[0][0]=-7.42446, sc_mol_coords[0][0] = -0.371223
 mol_coords[0][1]=4.17366, sc_mol_coords[0][1] = 0.208683
 mol_coords[0][2]=-8.55977, sc_mol_coords[0][2] = -0.427988
sca_mol_coords[0][0]= -0.371223
sca_mol_coords[0][1]= 0.208683
sca_mol_coords[0][2]= -0.427988
 mol_coords_trial[0]=-7.39637, sc_coord_tri[0]=-0.369819
 mol_coords_trial[1]=4.20473, sc_coord_tri[1]=0.210237
 mol_coords_trial[2]=-8.54333, sc_coord_tri[2]=-0.427167
 sc_atom_coords_trial[0][0] = -0.370441
 sc_atom_coords_trial[0][1] = 0.210572
 sc_atom_coords_trial[0][2] = -0.277169
 sc_atom_coords_trial[1][0] = -0.369819
 sc_atom_coords_trial[1][1] = 0.210237
 sc_atom_coords_trial[1][2] = -0.427167
 sc_atom_coords_trial[2][0] = -0.369197
 sc_atom_coords_trial[2][1] = 0.209901
 sc_atom_coords_trial[2][2] = 0.422836
 mol_coords[0][0]=-7.39637, sc_mol_coords[0][0] = -0.369819
 mol_coords[0][1]=4.20473, sc_mol_coords[0][1] = 0.210237
 mol_coords[0][2]=-8.54333, sc_mol_coords[0][2] = -0.427167

Block averages for block 1, MC cycles 2 - 2
   h[0][0] = 20
   h[1][1] = 20
   h[2][2] = 20
   volume = 8000
   rho_star = 0.00189805
   layer_spacing = 5
         i_species = 0
   q = -0.499835 -9.98341e-05 -0.0137721
       -9.98341e-05 -0.499939 0.00820965
       -0.0137721 0.00820965 0.999775
   cos_theta = 0.999943
   theta = 0.612522 degrees
   phi = 149.201 degrees
   lambda[0] = 0.999946
   lambda[1] = -0.499946
   lambda[2] = -0.5
   mol_accept = 1
   reshape_accept = NaNQ
 Finished writing configuration

Run averages
   h[0][0] = 20 +/- 0
   h[1][1] = 20 +/- 0
   h[2][2] = 20 +/- 0
   volume = 8000 +/- 0
   rho_star = 0.00189805 +/- 0
   layer_spacing = 5 +/- 0
   q = -0.499801 -6.69365e-05 -0.00831632
       -6.69365e-05 -0.49992 0.0101978
       -0.00831632 0.0101978 0.999721
   cos_theta = 0.999962 +/- 1.11553e-05
   theta = 0.50274 degrees
   phi = 129.2 +/- 22.994 degrees
   lambda[0] = 0.999837 +/- 8.70483e-05
   lambda[1] = -0.499847 +/- 8.70483e-05
   lambda[2] = -0.49999 +/- 0
   mol_accept = 1
   reshape_accept = NaNQ
