print("{:40}{:15.6f}".format('Specified activity', activity))
print("{:40}{:15.6f}".format('Probability of move', prob_move))
print("{:40}{:15.6f}".format('Probability of create/destroy', prob_create))
print("{:40}{:15.6f}".format('Potential cutoff distance', r_cut))
print("{:40}{:15.6f}".format('Maximum displacement', dr_max))
# Read in initial configuration
n, box, r = read_cnf_atoms(cnf_prefix + inp_tag)
print("{:40}{:15d} ".format('Number of particles', n))
print("{:40}{:15.6f}".format('Box length', box))
print("{:40}{:15.6f}".format('Density', n / box**3))
r = r / box # Convert positions to box units
r = r - np.rint(r) # Periodic boundaries
# Initial energy and overlap check
total = potential(box, r_cut, r)
assert not total.ovr, 'Overlap in initial configuration'
# Initialize arrays for averaging and write column headings
m_ratio = 0.0
c_ratio = 0.0
d_ratio = 0.0
run_begin(calc_variables())
for blk in range(1, nblock + 1): # Loop over blocks
blk_begin()
for stp in range(nstep): # Loop over steps
m_try, m_acc = 0, 0
print("{:40}{:15.6f}".format('Maximum displacement', dr_max))
print("{:40}{:15.6f}".format('Maximum volume change', dv_max))
# Read in initial configurations
n1, box1, r1 = read_cnf_atoms(cnf1_prefix + inp_tag)
n2, box2, r2 = read_cnf_atoms(cnf2_prefix + inp_tag)
print("{:40}{:15d}{:15d} ".format('Number of particles', n1, n2))
print("{:40}{:15.6f}{:15.6f}".format('Simulation box length', box1, box2))
print("{:40}{:15.6f}{:15.6f}".format('Density', n1 / box1**3, n2 / box2**3))
r1 = r1 / box1 # Convert positions to box units
r2 = r2 / box2 # Convert positions to box units
r1 = r1 - np.rint(r1) # Periodic boundaries
r2 = r2 - np.rint(r2) # Periodic boundaries
# Initial energy and overlap check
total1 = potential(box1, r_cut, r1)
assert not total1.ovr, 'Overlap in initial configuration 1'
total2 = potential(box2, r_cut, r2)
assert not total2.ovr, 'Overlap in initial configuration 2'
# Initialize arrays for averaging and write column headings
m1_ratio = 0.0
m2_ratio = 0.0
x12_ratio = 0.0
x21_ratio = 0.0
v_ratio = 0.0
run_begin(calc_variables())
# Initialize histograms
nh = 300
rho_min, rho_max = 0.0, 0.9
print("{:40}{:15.6f}".format('Specified temperature', temperature))
print("{:40}{:15.6f}".format('Specified pressure', pressure))
print("{:40}{:15.6f}".format('Potential cutoff distance', r_cut))
print("{:40}{:15.6f}".format('Maximum displacement', dr_max))
print("{:40}{:15.6f}".format('Maximum box displacement', db_max))
# Read in initial configuration
n, box, r = read_cnf_atoms(cnf_prefix + inp_tag)
print("{:40}{:15d} ".format('Number of particles', n))
print("{:40}{:15.6f}".format('Box length', box))
print("{:40}{:15.6f}".format('Density', n / box**3))
r = r / box # Convert positions to box units
r = r - np.rint(r) # Periodic boundaries
# Initial energy and overlap check
total = potential(box, r_cut, r)
assert not total.ovr, 'Overlap in initial configuration'
# Initialize arrays for averaging and write column headings
m_ratio = 0.0
v_ratio = 0.0
run_begin(calc_variables())
for blk in range(1, nblock + 1): # Loop over blocks
blk_begin()
for stp in range(nstep): # Loop over steps
moves = 0
print(cnf_prefix + inp_tag + ' file does not exist')
all_exist = comm.allreduce(exists, op=MPI.LAND)
if not all_exist:
print('Exiting: one or more configuration files do not exist')
sys.exit()
# Read in initial configuration
n, box, r = read_cnf_atoms(cnf_prefix + inp_tag)
print("{:40}{:15d} ".format('Number of particles', n))
print("{:40}{:15.6f}".format('Box length', box))
print("{:40}{:15.6f}".format('Density', n / box**3))
r = r / box # Convert positions to box units
r = r - np.rint(r) # Periodic boundaries
# Initial energy and overlap check
total = potential(box, r_cut, r)
assert not total.ovr, 'Overlap in initial configuration'
# Initialize arrays for averaging and write column headings
m_ratio = 0.0
x_ratio = 0.0
run_begin(calc_variables())
for blk in range(1, nblock + 1): # Loop over blocks
blk_begin()
for stp in range(nstep): # Loop over steps
moves = 0