in.nvt
f51ad982f602lammm-master-deprecated

in.nvt
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			units real
			atom_style atomic
			echo both
			dimension 3
			boundary p p p
			lattice fcc 5.376 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
			region box block 0 5 0 5 0 5
			read_data nvt.data

			pair_style lj/cut 13.0
			pair_coeff 1 1 0.2381 3.405

			group internal region box

			fix ATC internal atc hardy
			fix_modify ATC fem create mesh 1 1 1 box p p p
			fix_modify ATC atom_element_map eulerian 100
			fix_modify ATC transfer fields none
			fix_modify ATC transfer fields add density energy stress temperature
			fix_modify ATC transfer output nvtFE 100 text

			thermo 100
			compute_modify thermo_temp extra 0
			thermo_style custom step temp etotal ke pe press
			log nvt.log

			timestep 4.0
			reset_timestep 0
			fix NVT all nvt temp 30 30 10 drag 0.2 tchain 1
			run 1000