Merge branch 'master' of github.com:lammps/lammps (b11f376a) · Commits · 郑智淋 / lammps

.gitignore

0 → 100644

+34 −0

Original line number	Diff line number	Diff line
		*~
		*.o
		*.so
		*.cu_o
		*.ptx
		*_ptx.h
		*.a
		*.d
		*.x
		*.exe
		*.dll
		*.pyc
		__pycache__

		Obj_*
		log.lammps
		log.cite
		*.bz2
		*.gz
		*.tar
		.*.swp
		*.orig
		*.rej
		.vagrant
		\#*#
		.#*

		.DS_Store
		.DS_Store?
		._*
		.Spotlight-V100
		.Trashes
		ehthumbs.db
		Thumbs.db

bench/Cu_u3.eam

+1 −1

Original line number	Diff line number	Diff line
		Cu functions (universal 3)
		DATE: 2007-06-11 CONTRIBUTOR: Stephen Foiles, foiles@sandia.gov CITATION: Foiles et al, Phys Rev B, 33, 7983 (1986) COMMENT: Cu functions (universal 3), SM Foiles et al, PRB, 33, 7983 (1986)
		29 63.550 3.6150 FCC
		500 5.0100200400801306e-04 500 1.0000000000000009e-02 4.9499999999999886e+00
		0. -3.1561636903424350e-01 -5.2324876182494506e-01 -6.9740831416804383e-01 -8.5202525457518519e-01

bench/POTENTIALS/in.dpd

+1 −1

Original line number	Diff line number	Diff line
		@@ -2,7 +2,7 @@

		units lj
		atom_style atomic
		communicate single vel yes
		comm_modify mode single vel yes

		lattice fcc 3.0
		region box block 0 20 0 20 0 20

bench/log.15May15.chain.fixed.icc.1

deleted100644 → 0

+0 −67

Original line number	Diff line number	Diff line
		LAMMPS (30 Apr 2015)
		# FENE beadspring benchmark

		units lj
		atom_style bond
		special_bonds fene

		read_data data.chain
		orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796)
		1 by 1 by 1 MPI processor grid
		reading atoms ...
		32000 atoms
		reading velocities ...
		32000 velocities
		scanning bonds ...
		1 = max bonds/atom
		reading bonds ...
		31680 bonds
		2 = max # of 1-2 neighbors
		2 = max # of special neighbors

		neighbor 0.4 bin
		neigh_modify every 1 delay 1

		bond_style fene
		bond_coeff 1 30.0 1.5 1.0 1.0

		pair_style lj/cut 1.12
		pair_modify shift yes
		pair_coeff 1 1 1.0 1.0 1.12

		fix 1 all nve
		fix 2 all langevin 1.0 1.0 10.0 904297

		thermo 100
		timestep 0.012

		run 100
		Neighbor list info ...
		1 neighbor list requests
		update every 1 steps, delay 1 steps, check yes
		master list distance cutoff = 1.52
		Memory usage per processor = 11.5189 Mbytes
		Step Temp E_pair E_mol TotEng Press
		0 0.97029772 0.44484087 20.494523 22.394765 4.6721833
		100 0.9729966 0.4361122 20.507698 22.40326 4.6548819
		Loop time of 0.978717 on 1 procs for 100 steps with 32000 atoms

		Pair time (%) = 0.195673 (19.9928)
		Bond time (%) = 0.0878832 (8.97943)
		Neigh time (%) = 0.448004 (45.7746)
		Comm time (%) = 0.0329976 (3.37152)
		Outpt time (%) = 0.000105143 (0.0107429)
		Other time (%) = 0.214054 (21.8709)

		Nlocal: 32000 ave 32000 max 32000 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Nghost: 9493 ave 9493 max 9493 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Neighs: 155873 ave 155873 max 155873 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

		Total # of neighbors = 155873
		Ave neighs/atom = 4.87103
		Ave special neighs/atom = 1.98
		Neighbor list builds = 25
		Dangerous builds = 0

bench/log.15May15.chain.fixed.icc.4

deleted100644 → 0

+0 −67

Original line number	Diff line number	Diff line
		LAMMPS (30 Apr 2015)
		# FENE beadspring benchmark

		units lj
		atom_style bond
		special_bonds fene

		read_data data.chain
		orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796)
		1 by 2 by 2 MPI processor grid
		reading atoms ...
		32000 atoms
		reading velocities ...
		32000 velocities
		scanning bonds ...
		1 = max bonds/atom
		reading bonds ...
		31680 bonds
		2 = max # of 1-2 neighbors
		2 = max # of special neighbors

		neighbor 0.4 bin
		neigh_modify every 1 delay 1

		bond_style fene
		bond_coeff 1 30.0 1.5 1.0 1.0

		pair_style lj/cut 1.12
		pair_modify shift yes
		pair_coeff 1 1 1.0 1.0 1.12

		fix 1 all nve
		fix 2 all langevin 1.0 1.0 10.0 904297

		thermo 100
		timestep 0.012

		run 100
		Neighbor list info ...
		1 neighbor list requests
		update every 1 steps, delay 1 steps, check yes
		master list distance cutoff = 1.52
		Memory usage per processor = 3.91518 Mbytes
		Step Temp E_pair E_mol TotEng Press
		0 0.97029772 0.44484087 20.494523 22.394765 4.6721833
		100 0.97145835 0.43803883 20.502691 22.397872 4.626988
		Loop time of 0.274371 on 4 procs for 100 steps with 32000 atoms

		Pair time (%) = 0.0504887 (18.4016)
		Bond time (%) = 0.0229129 (8.35106)
		Neigh time (%) = 0.119957 (43.7206)
		Comm time (%) = 0.020835 (7.59373)
		Outpt time (%) = 5.74589e-05 (0.0209421)
		Other time (%) = 0.0601202 (21.912)

		Nlocal: 8000 ave 8030 max 7974 min
		Histogram: 1 0 0 1 0 1 0 0 0 1
		Nghost: 4177 ave 4191 max 4160 min
		Histogram: 1 0 0 0 1 0 0 1 0 1
		Neighs: 38995.8 ave 39169 max 38852 min
		Histogram: 1 0 0 1 1 0 0 0 0 1

		Total # of neighbors = 155983
		Ave neighs/atom = 4.87447
		Ave special neighs/atom = 1.98
		Neighbor list builds = 25
		Dangerous builds = 0

Admin message