funcs.py
1aeecfb0cfcflammm-master-deprecated

funcs.py
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			# Python function that implements a loop of short runs
			# calls back to LAMMPS via "lmp" instance
			# lammps() must be called with ptr=lmpptr for this to work

			def loop(N,cut0,thresh,lmpptr):
			print "LOOP ARGS",N,cut0,thresh,lmpptr
			from lammps import lammps
			lmp = lammps(ptr=lmpptr)
			natoms = lmp.get_natoms()

			for i in range(N):
			cut = cut0 + i*0.1

			lmp.set_variable("cut",cut) # set a variable in LAMMPS
			lmp.command("pair_style lj/cut ${cut}") # LAMMPS command
			#lmp.command("pair_style lj/cut %d" % cut) # LAMMPS command option

			lmp.command("pair_coeff * * 1.0 1.0") # ditto
			lmp.command("run 10") # ditto
			pe = lmp.extract_compute("thermo_pe",0,0) # extract total PE from LAMMPS
			print "PE",pe/natoms,thresh
			if pe/natoms < thresh: return