Jagla/nested_sampling_input.inp at main · albapa/Jagla · GitHub

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max_volume_per_atom=2000.0

start_species=1 64 1.0
start_energy_ceiling_per_atom=10000.0

n_walkers=1920
n_cull=1
n_iter_times_fraction_killed=1600
out_file_prefix=Jagla64_02_n
snapshot_interval=5000
traj_interval=10

################################################################################

atom_algorithm=MC
n_model_calls_expected=2800
n_atom_steps=1
atom_traj_len=8
n_cell_volume_steps=4
n_cell_shear_steps=2
n_cell_stretch_steps=2
n_swap_steps=0

################################################################################
# Pressure in Jagla unit
MC_cell_P=0.2

MC_cell_min_aspect_ratio=0.8
################################################################################

energy_calculator=fortran
FORTRAN_model = example_Jagla_model.so

# define the jagla parameters below as <W_R> <minimum location (b)> <cutoff (c)>
# the below parameters are the defualt in the code
FORTRAN_model_params = 3.5 1.72 3.0

rng=numpy

debug=0