diff --git a/calphy/alchemy.py b/calphy/alchemy.py index 8edd685..53b6cf0 100644 --- a/calphy/alchemy.py +++ b/calphy/alchemy.py @@ -77,11 +77,13 @@ def run_averaging(self): lmp = ph.create_object(self.cores, self.simfolder, self.calc.md.timestep, self.calc.md.cmdargs, self.calc.md.init_commands) + lmp.command(f'pair_style {self.calc._pair_style_with_options[0]}') + #set up structure lmp = ph.create_structure(lmp, self.calc) #set up potential - lmp = ph.set_potential(lmp, self.calc, ghost_elements=self.calc._ghost_element_count) + lmp.command(f'pair_coeff {self.calc.pair_coeff[0]}') #add some computes lmp.command("variable mvol equal vol") @@ -143,6 +145,8 @@ def run_integration(self, iteration=1): # Adiabatic switching parameters. lmp.command("variable li equal 1.0") lmp.command("variable lf equal 0.0") + + lmp.command(f'pair_style {self.calc._pair_style_with_options[0]}') #read dump file #conf = os.path.join(self.simfolder, "conf.equilibration.dump") @@ -151,7 +155,7 @@ def run_integration(self, iteration=1): #set up hybrid potential #here we only need to set one potential - lmp = ph.set_potential(lmp, self.calc, ghost_elements=self.calc._ghost_element_count) + lmp.command(f'pair_coeff {self.calc.pair_coeff[0]}') #lmp = ph.set_double_hybrid_potential(lmp, self.options, self.calc._pressureair_style, self.calc._pressureair_coeff) #remap the box to get the correct pressure