test_diffusivity.config
1d1b2315bf45master

test_diffusivity.config
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			Section MultiScale RealUnits

			UNITCODE RealUnits
			DIMENSION 1


			###### constants ######
			LET r0 = 1.23157195294235
			LET NBATOMS = 5000
			LET L = NBATOMS*r0
			LET rcut = 2.2*r0
			LET TSIZE = 100*r0
			LET iTemp = 5
			LET fTemp = 20
			LET damp = 1000

			###### geometries ######
			GEOMETRY md CUBE BBOX -L/2 L/2
			GEOMETRY left CUBE BBOX -L/2 -L/2+TSIZE
			GEOMETRY right CUBE BBOX L/2-TSIZE L/2


			###### model declaration ######
			MODEL MD1D md

			###### filters ######
			FILTER leftGeom GEOM INPUT md GEOMETRY left
			FILTER rightGeom GEOM INPUT md GEOMETRY right

			###### stimulations ######
			STIMULATION init_temp TEMPERATURE INPUT md TEMP iTemp SEED 32 ONESHOT 0
			STIMULATION init_thermostat LANGEVIN INPUT md FREQ 1 DAMP damp TEMP iTemp SEED 32 TIMESTEP 2 START 0 END 1000
			STIMULATION left_thermostat LANGEVIN INPUT leftGeom FREQ 1 DAMP damp TEMP fTemp SEED 32 TIMESTEP 2 START 1001

			###### computes ######
			COMPUTE ekin-left EKIN INPUT leftGeom
			COMPUTE ekin-right EKIN INPUT rightGeom

			###### dumpers ######
			DUMPER ekin-${damp} TEXT INPUT ekin-left ADD_COMPUTE ekin-right PRECISION 5 FREQ 1000
			DUMPER para PARAVIEW INPUT md FREQ 1000 DISP VEL FORCE
			endSection

			################################################################
			#MD section
			################################################################
			Section MD1D:md RealUnits
			RCUT rcut
			R0 r0
			MASS 39.95
			TIMESTEP 2
			EPSILON 1.6567944e-21/6.94769e-21
			SIGMA 1.1
			DOMAIN_GEOMETRY md
			# ELASTIC
			endSection