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Do not fix NH during NVT melting #134

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Do not fix NH during NVT melting #134

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14 changes: 8 additions & 6 deletions calphy/liquid.py
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Original file line number Diff line number Diff line change
Expand Up @@ -58,21 +58,23 @@ def melt_structure(self, lmp):
"""
"""
melted = False

#this is the multiplier for thigh to try melting routines
for thmult in np.arange(1.0, 2.0, 0.1):

trajfile = os.path.join(self.simfolder, "traj.melt")
if os.path.exists(trajfile):
os.remove(trajfile)

self.logger.info("Starting melting cycle with thigh temp %f, factor %f"%(self.calc._temperature_high, thmult))
factor = (self.calc._temperature_high/self.calc._temperature)*thmult
lmp.velocity("all create", self.calc._temperature*factor, np.random.randint(1, 10000))
self.fix_nose_hoover(lmp, temp_start_factor=factor, temp_end_factor=factor)
if self.calc._pressure is not None:
self.fix_nose_hoover(lmp, temp_start_factor=factor, temp_end_factor=factor)
lmp.run(int(self.calc.md.n_small_steps))
self.unfix_nose_hoover(lmp)

if self.calc._pressure is not None:
self.unfix_nose_hoover(lmp)

self.dump_current_snapshot(lmp, "traj.melt")

#we have to check if the structure melted
Expand All @@ -81,7 +83,7 @@ def melt_structure(self, lmp):
if (solids/self.natoms < self.calc.tolerance.liquid_fraction):
melted = True
break

#if melting cycle is over and still not melted, raise error
if not melted:
lmp.close()
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