test_Langevin_thermostat.config
7c565b4b7257master

test_Langevin_thermostat.config
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			Section MultiScale AtomsUnits
			DIMENSION 3
			UNITCODE AtomsUnits

			#lattice constant for aluminum at 100K
			LET A = 4.047971240341177
			LET L = 5

			GEOMETRY 1 CUBE BBOX -LA LA -LA LA -LA LA

			MD_CODE LAMMPS md

			COMPUTE ekin EKIN INPUT md
			COMPUTE check PYTHON INPUT ekin FILENAME check
			DUMPER dumper_ekin TEXT INPUT check PRECISION 10 FREQ 1 PREFIX ./ ADD_COMPUTE friction_restitution:thermostat START 1

			STIMULATION initial_temp TEMPERATURE INPUT md ONESHOT 0 TEMP 100 SEED 40
			STIMULATION thermostat LANGEVIN INPUT md FREQ 1 DAMP 10 TEMP 50 SEED 40 TIMESTEP 1 WORK

			endSection

			Section LAMMPS:md AtomsUnits
			LAMMPS_FILE lammps.in
			CREATE_HEADER
			BOUNDARY p p p
			LATTICE fcc
			LATTICE_SIZE A
			REPLICA -L L -L L -L L
			LATTICE_ORIGIN .1 .1 .1
			DOMAIN_GEOMETRY 1
			endSection