bulkNi.log.correct
2f5827189b3clammm-master-deprecated

bulkNi.log.correct
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			boundary p p p

			units metal
			timestep 0.001

			lattice fcc 3.52
			Lattice spacing in x,y,z = 3.52 3.52 3.52
			region box block 0 20 0 20 0 20
			create_box 1 box
			Created orthogonal box = (0 0 0) to (70.4 70.4 70.4)
			2 by 2 by 4 MPI processor grid
			create_atoms 1 box
			Created 32000 atoms

			pair_style none
			mass * 58.71
			atom_modify sort 0 0

			compute XRD all xrd 1.541838 Ni 2Theta 40 80 c 2 2 2 LP 1 echo

			compute SAED all saed 0.0251 Ni Kmax 0.85 Zone 1 0 0 c 0.025 0.025 0.025 dR_Ewald 0.05 echo manual

			fix 1 all ave/histo 1 1 1 40 80 200 c_XRD[1] weights c_XRD[2] mode vector file $A.hist.xrd
			fix 1 all ave/histo 1 1 1 40 80 200 c_XRD[1] weights c_XRD[2] mode vector file bulkNi.hist.xrd

			fix 2 all saed/vtk 1 1 1 c_SAED file $A_001.saed
			fix 2 all saed/vtk 1 1 1 c_SAED file bulkNi_001.saed


			dump 1 all custom 1 $A.dump id x y z
			dump 1 all custom 1 bulkNi.dump id x y z
			run 0
			Memory usage per processor = 9.6642 Mbytes
			Step Temp E_pair E_mol TotEng Press
			0 0 0 0 0 0
			Loop time of 1.30087e-05 on 16 procs for 0 steps with 32000 atoms

			Pair time (%) = 0 (0)
			Neigh time (%) = 0 (0)
			Comm time (%) = 0 (0)
			Outpt time (%) = 0 (0)
			Other time (%) = 1.30087e-05 (100)

			Nlocal: 2000 ave 2200 max 1800 min
			Histogram: 4 0 0 0 0 8 0 0 0 4
			Nghost: 370.75 ave 426 max 226 min
			Histogram: 4 0 0 0 0 0 0 0 4 8
			Neighs: 0 ave 0 max 0 min
			Histogram: 16 0 0 0 0 0 0 0 0 0

			Total # of neighbors = 0
			Ave neighs/atom = 0
			Neighbor list builds = 0
			Dangerous builds = 0

			unfix 1
			unfix 2
			uncompute XRD
			uncompute SAED

			Please see the log.cite file for references relevant to this simulation