Merge pull request #389 from akohlmey/update-agni-potential (0798885b) · Commits · 郑智淋 / lammps

examples/USER/misc/agni/Al_jpc.agni

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+3020 −0

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examples/USER/misc/agni/Al_prb.agni

deleted100644 → 0

+0 −1019

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examples/USER/misc/agni/in.adatom

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Original line number	Diff line number	Diff line
		@@ -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

+1 −1

Original line number	Diff line number	Diff line
		@@ -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.9Nov16.adatom.g++.1→examples/USER/misc/agni/log.21Feb17.adatom.g++.1

+87 −0

Original line number	Diff line number	Diff line
		LAMMPS (9 Nov 2016)
		LAMMPS (21 Feb 2017)
		using 1 OpenMP thread(s) per MPI task

		processors * * 1
		@@ -11,8 +11,8 @@ read_data adatom.data
		181 atoms

		pair_style agni
		pair_coeff * * Al_prb.agni Al
		Reading potential file Al_prb.agni with DATE: 2016-11-11
		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
		@@ -29,54 +29,59 @@ thermo_style custom step ke temp

		run 1000
		Neighbor list info ...
		1 neighbor list requests
		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
		Memory usage per processor = 2.37049 Mbytes
		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 4.049974 174.06646
		200 5.8983472 253.50889
		300 5.3667309 230.66021
		400 4.9343935 212.0785
		500 5.4054496 232.32432
		600 6.1779127 265.52452
		700 6.3749266 273.9921
		800 6.0701481 260.89283
		900 6.4582394 277.57286
		1000 6.4047444 275.27366
		Loop time of 20.8273 on 1 procs for 1000 steps with 181 atoms
		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: 2.074 ns/day, 11.571 hours/ns, 48.014 timesteps/s
		100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
		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 \| 20.79 \| 20.79 \| 20.79 \| 0.0 \| 99.82
		Neigh \| 0.022742 \| 0.022742 \| 0.022742 \| 0.0 \| 0.11
		Comm \| 0.0040836 \| 0.0040836 \| 0.0040836 \| 0.0 \| 0.02
		Output \| 0.00011086 \| 0.00011086 \| 0.00011086 \| 0.0 \| 0.00
		Modify \| 0.0089345 \| 0.0089345 \| 0.0089345 \| 0.0 \| 0.04
		Other \| \| 0.001819 \| \| \| 0.01
		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: 562 ave 562 max 562 min
		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: 18810 ave 18810 max 18810 min
		FullNghs: 19484 ave 19484 max 19484 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

		Total # of neighbors = 18810
		Ave neighs/atom = 103.923
		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: 0:00:20
		Total wall time: 0:00:52

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