in.compute_stress-001
01a5ea6fb935lammm-devel

in.compute_stress-001
View Options


			units real
			atom_style full
			timers off

			read_data spce.data

			pair_style lj/cut/coul/long 12.0 12.0
			kspace_style pppm 1.0e-4

			pair_coeff 1 1 0.15535 3.166
			pair_coeff * 2 0.0000 0.0000

			bond_style harmonic
			angle_style harmonic
			dihedral_style none
			improper_style none

			bond_coeff 1 1000.00 1.000
			angle_coeff 1 100.0 109.47

			special_bonds lj/coul 0.0 0.0 1.0

			neighbor 2.0 bin

			fix 1 all shake 0.0001 20 0 b 1 a 1
			fix 2 all nvt temp 300.0 300.0 100.0

			group one molecule 1 2

			# the following section shows equivalences between using the stress/tally compute and other computes and thermo keywords

			# compute per atom stress contributions
			compute spa all stress/atom NULL pair
			compute press all pressure NULL pair
			# compute stress contributions from one group with all
			compute c1 one stress/tally all
			# collect stress contributions from all with all
			compute c2 all stress/tally all
			compute one one reduce sum c_c1[1] c_c1[2] c_c1[3] c_spa[1] c_spa[2] c_spa[3]
			compute red all reduce sum c_spa[1] c_spa[2] c_spa[3] c_c2[1] c_c2[2] c_c2[3]
			#
			variable spa equal -(c_red[1]+c_red[2]+c_red[3])/(3.0*vol)
			variable press equal -(c_red[4]+c_red[5]+c_red[6])/(3.0*vol)
			variable one equal (c_one[1]+c_one[2]+c_one[3])/3.0
			variable ref equal (c_one[4]+c_one[5]+c_one[6])/3.0

			#velocity all create 300 432567 dist uniform

			timestep 2.0

			thermo_style custom step c_press v_spa v_press v_one v_ref
			thermo 10

			info all
			run 50