update AGNI potential for Al, reference runs and output and citation (a18b4ef4) · Commits · 郑智淋 / lammps

examples/USER/misc/agni/Al_jpc.agni

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examples/USER/misc/agni/Al_prb.agni

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examples/USER/misc/agni/in.adatom

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		@@ -5,7 +5,7 @@ boundary p p f
		read_data adatom.data

		pair_style agni
		pair_coeff * * Al_prb.agni Al
		pair_coeff * * Al_jpc.agni Al

		neighbor 0.3 bin
		neigh_modify delay 2 check yes

examples/USER/misc/agni/in.vacancy

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		@@ -4,7 +4,7 @@ boundary p p p
		read_data vacancy.data

		pair_style agni
		pair_coeff * * Al_prb.agni Al
		pair_coeff * * Al_jpc.agni Al
		neighbor 0.3 bin
		neigh_modify delay 2 check yes

examples/USER/misc/agni/log.21Feb17.adatom.g++.1

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Original line number	Diff line number	Diff line
		LAMMPS (21 Feb 2017)
		using 1 OpenMP thread(s) per MPI task

		processors * * 1
		units metal
		boundary p p f
		read_data adatom.data
		orthogonal box = (0 0 0) to (17.1214 14.8276 39.3197)
		1 by 1 by 1 MPI processor grid
		reading atoms ...
		181 atoms

		pair_style agni
		pair_coeff * * Al_jpc.agni Al
		Reading potential file Al_jpc.agni with DATE: 2017-02-24

		neighbor 0.3 bin
		neigh_modify delay 2 check yes

		timestep 0.0005
		velocity all create 500 12345
		fix 1 all nvt temp 250 250 0.2
		fix 5 all momentum 1 linear 1 1 1

		thermo 100
		thermo_style custom step ke temp

		# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz

		run 1000
		Neighbor list info ...
		update every 1 steps, delay 2 steps, check yes
		max neighbors/atom: 2000, page size: 100000
		master list distance cutoff = 8.3
		ghost atom cutoff = 8.3
		binsize = 4.15, bins = 5 4 10
		1 neighbor lists, perpetual/occasional/extra = 1 0 0
		(1) pair agni, perpetual
		attributes: full, newton on
		pair build: full/bin/atomonly
		stencil: full/bin/3d
		bin: standard
		Memory usage per processor = 2.69795 Mbytes
		Step KinEng Temp
		0 11.633413 500
		100 4.6059939 197.964
		200 7.3700149 316.76065
		300 6.0443913 259.78581
		400 6.1631189 264.88868
		500 6.2647272 269.25577
		600 5.2732539 226.6426
		700 5.6514471 242.89721
		800 6.5572407 281.8279
		900 6.0576738 260.35669
		1000 6.5622233 282.04205
		Loop time of 51.9308 on 1 procs for 1000 steps with 181 atoms

		Performance: 0.832 ns/day, 28.850 hours/ns, 19.256 timesteps/s
		99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 51.89 \| 51.89 \| 51.89 \| 0.0 \| 99.92
		Neigh \| 0.023158 \| 0.023158 \| 0.023158 \| 0.0 \| 0.04
		Comm \| 0.0049036 \| 0.0049036 \| 0.0049036 \| 0.0 \| 0.01
		Output \| 0.0002594 \| 0.0002594 \| 0.0002594 \| 0.0 \| 0.00
		Modify \| 0.010244 \| 0.010244 \| 0.010244 \| 0.0 \| 0.02
		Other \| \| 0.002483 \| \| \| 0.00

		Nlocal: 181 ave 181 max 181 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Nghost: 563 ave 563 max 563 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Neighs: 0 ave 0 max 0 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		FullNghs: 19484 ave 19484 max 19484 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

		Total # of neighbors = 19484
		Ave neighs/atom = 107.646
		Neighbor list builds = 33
		Dangerous builds = 0

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

		Total wall time: 0:00:52

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