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Print current n_live #24

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Print current n_live #24

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21 changes: 16 additions & 5 deletions ns_analyse.py
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Original file line number Diff line number Diff line change
Expand Up @@ -12,8 +12,12 @@ def read_inputs(args, line_skip=0, line_end=None, interval=1):
(n_walkers, n_cull, n_Extra_DOF) = fields
flat_V_prior = "False"
N_atoms = "0"
variable_n_live = "False"
elif len(fields) == 5:
(n_walkers, n_cull, n_Extra_DOF, flat_V_prior, N_atoms) = fields
variable_n_live = "False"
elif len(fields) == 6:
(n_walkers, n_cull, n_Extra_DOF, flat_V_prior, N_atoms, variable_n_live) = fields
else:
raise ValueError("unknown number of fields %d (not 3 or 5) in first line of energies file" % len(fields))
n_walkers = int(n_walkers)
Expand All @@ -26,6 +30,13 @@ def read_inputs(args, line_skip=0, line_end=None, interval=1):
else:
sys.stderr.write("Unknown flat_V_prior string '%s'\n" % flat_V_prior)
sys.exit(1)
if variable_n_live.lower() == "t" or variable_n_live.lower() == "true":
variable_n_live = True
elif variable_n_live.lower() == "f" or variable_n_live.lower() == "false":
variable_n_live = False
else:
sys.stderr.write("Unknown variable_n_live string '%s'\n" % variable_n_live)
sys.exit(1)
N_atoms = int(N_atoms)

Es=[]
Expand All @@ -37,26 +48,26 @@ def read_inputs(args, line_skip=0, line_end=None, interval=1):
if n_fields is not None and n_fields != len(fields):
sys.stderr.write(f'Mismatch field # prev {n_fields} cur {len(fields)}, skipping\n')
continue
if len(fields) == 3:
if (len(fields) == 3 and not variable_n_live) or (len(fields) == 4 and variable_n_live):
try:
E = float(fields[1])
V = float(fields[2])
except:
continue
if n_fields is None:
n_fields = 3
n_fields = len(fields)
Es.append(E)
Vs.append(V)
elif len(fields) == 2:
elif (len(fields) == 2 and not variable_n_live):
try:
E = float(fields[1])
except:
continue
if n_fields is None:
n_fields = 2
n_fields = len(fields)
Es.append(E)
else: # silently skip lines with problems
sys.stderr.write("WARNING: input line with problem: number of fields not 2 or 3, or not floats\n")
sys.stderr.write("WARNING: input line with problem: number of fields not 2 or 3 (without variable_n_live) or 4 (with variable_n_live), or not floats\n")
continue

if len(Vs) == 0:
Expand Down
6 changes: 3 additions & 3 deletions ns_run.py
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Original file line number Diff line number Diff line change
Expand Up @@ -2368,7 +2368,7 @@ def do_ns_loop():
nExtraDOF = (n_atoms-movement_args['keep_atoms_fixed'])*nD
else:
nExtraDOF = n_atoms*nD
energy_io.write("%d %d %d %s %d\n" % (ns_args['n_walkers'], ns_args['n_cull'], nExtraDOF, movement_args['MC_cell_flat_V_prior'], n_atoms))
energy_io.write("%d %d %d %s %d true\n" % (ns_args['n_walkers'], ns_args['n_cull'], nExtraDOF, movement_args['MC_cell_flat_V_prior'], n_atoms))

## print(print_prefix, ": random state ", np.random.get_state())
## if rank == 0:
Expand Down Expand Up @@ -2522,8 +2522,8 @@ def do_ns_loop():

# record Emax walkers energies
if rank == 0:
for (E, V) in zip(Emax, Vmax):
energy_io.write("%d %.60f %.60f\n" % (i_ns_step, E, V))
for ii, (E, V) in enumerate(zip(Emax, Vmax)):
energy_io.write("%d %.50f %.50f %d\n" % (i_ns_step, E, V, ns_args['n_walkers'] - ii))
energy_io.flush()

## Save the energies and corresponding iteration numbers in a list then print(them out only when printing a snapshot)
Expand Down