update examples for removal of reax and meam (0b5c273e) · Commits · 郑智淋 / lammps

examples/meam/in.meam

deleted100644 → 0

+0 −30

Original line number	Diff line number	Diff line
		# Test of MEAM potential for SiC system

		units metal
		boundary p p p

		atom_style atomic

		read_data data.meam

		pair_style meam
		pair_coeff * * library.meam Si C SiC.meam Si C

		neighbor 0.3 bin
		neigh_modify delay 10

		fix 1 all nve
		thermo 10
		timestep 0.001

		#dump 1 all atom 50 dump.meam

		#dump 2 all image 10 image.*.jpg element element &
		# axes yes 0.8 0.02 view 60 -30
		#dump_modify 2 pad 3 element Si C

		#dump 3 all movie 10 movie.mpg element element &
		# axes yes 0.8 0.02 view 60 -30
		#dump_modify 3 pad 3 element Si C

		run 100

examples/meam/log.27Nov18.meam.g++.1

deleted100644 → 0

+0 −96

Original line number	Diff line number	Diff line
		LAMMPS (27 Nov 2018)
		using 1 OpenMP thread(s) per MPI task
		# Test of MEAM potential for SiC system

		units metal
		boundary p p p

		atom_style atomic

		read_data data.meam
		orthogonal box = (-6 -6 -6) to (5.97232 5.97232 5.97232)
		1 by 1 by 1 MPI processor grid
		reading atoms ...
		128 atoms

		pair_style meam
		WARNING: THE pair_style meam COMMAND IS OBSOLETE AND WILL BE REMOVED VERY SOON. PLEASE USE meam/c (src/MEAM/pair_meam.cpp:51)
		pair_coeff * * library.meam Si C SiC.meam Si C
		Reading potential file library.meam with DATE: 2012-06-29
		Reading potential file SiC.meam with DATE: 2007-06-11

		neighbor 0.3 bin
		neigh_modify delay 10

		fix 1 all nve
		thermo 10
		timestep 0.001

		#dump 1 all atom 50 dump.meam

		#dump 2 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30
		#dump_modify 2 pad 3 element Si C

		#dump 3 all movie 10 movie.mpg element element # axes yes 0.8 0.02 view 60 -30
		#dump_modify 3 pad 3 element Si C

		run 100
		Neighbor list info ...
		update every 1 steps, delay 10 steps, check yes
		max neighbors/atom: 2000, page size: 100000
		master list distance cutoff = 4.3
		ghost atom cutoff = 4.3
		binsize = 2.15, bins = 6 6 6
		2 neighbor lists, perpetual/occasional/extra = 2 0 0
		(1) pair meam, perpetual
		attributes: full, newton on
		pair build: full/bin/atomonly
		stencil: full/bin/3d
		bin: standard
		(2) pair meam, perpetual, half/full from (1)
		attributes: half, newton on
		pair build: halffull/newton
		stencil: none
		bin: none
		Per MPI rank memory allocation (min/avg/max) = 8.103 \| 8.103 \| 8.103 Mbytes
		Step Temp E_pair E_mol TotEng Press
		0 0 -636.38121 0 -636.38121 -76571.819
		10 1807.8862 -666.21959 0 -636.54126 -150571.49
		20 1932.4467 -668.2581 0 -636.53498 -120223.52
		30 1951.3652 -668.58139 0 -636.54771 -100508.4
		40 2172.5974 -672.22715 0 -636.5617 -110753.34
		50 2056.9149 -670.33108 0 -636.56468 -105418.07
		60 1947.9564 -668.52788 0 -636.55015 -111413.04
		70 1994.7712 -669.28849 0 -636.54225 -109645.76
		80 2126.0903 -671.43755 0 -636.53557 -97475.831
		90 2065.755 -670.4349 0 -636.52338 -95858.837
		100 2051.4553 -670.20799 0 -636.53122 -107068.9
		Loop time of 0.0545483 on 1 procs for 100 steps with 128 atoms

		Performance: 158.392 ns/day, 0.152 hours/ns, 1833.239 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 \| 0.050821 \| 0.050821 \| 0.050821 \| 0.0 \| 93.17
		Neigh \| 0.0026484 \| 0.0026484 \| 0.0026484 \| 0.0 \| 4.86
		Comm \| 0.0006423 \| 0.0006423 \| 0.0006423 \| 0.0 \| 1.18
		Output \| 0.00011492 \| 0.00011492 \| 0.00011492 \| 0.0 \| 0.21
		Modify \| 0.00021195 \| 0.00021195 \| 0.00021195 \| 0.0 \| 0.39
		Other \| \| 0.0001101 \| \| \| 0.20

		Nlocal: 128 ave 128 max 128 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Nghost: 543 ave 543 max 543 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Neighs: 1526 ave 1526 max 1526 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		FullNghs: 3052 ave 3052 max 3052 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

		Total # of neighbors = 3052
		Ave neighs/atom = 23.8438
		Neighbor list builds = 10
		Dangerous builds = 10
		Total wall time: 0:00:00

examples/meam/log.27Nov18.meam.g++.4

deleted100644 → 0

+0 −96

Original line number	Diff line number	Diff line
		LAMMPS (27 Nov 2018)
		using 1 OpenMP thread(s) per MPI task
		# Test of MEAM potential for SiC system

		units metal
		boundary p p p

		atom_style atomic

		read_data data.meam
		orthogonal box = (-6 -6 -6) to (5.97232 5.97232 5.97232)
		1 by 2 by 2 MPI processor grid
		reading atoms ...
		128 atoms

		pair_style meam
		WARNING: THE pair_style meam COMMAND IS OBSOLETE AND WILL BE REMOVED VERY SOON. PLEASE USE meam/c (src/MEAM/pair_meam.cpp:51)
		pair_coeff * * library.meam Si C SiC.meam Si C
		Reading potential file library.meam with DATE: 2012-06-29
		Reading potential file SiC.meam with DATE: 2007-06-11

		neighbor 0.3 bin
		neigh_modify delay 10

		fix 1 all nve
		thermo 10
		timestep 0.001

		#dump 1 all atom 50 dump.meam

		#dump 2 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30
		#dump_modify 2 pad 3 element Si C

		#dump 3 all movie 10 movie.mpg element element # axes yes 0.8 0.02 view 60 -30
		#dump_modify 3 pad 3 element Si C

		run 100
		Neighbor list info ...
		update every 1 steps, delay 10 steps, check yes
		max neighbors/atom: 2000, page size: 100000
		master list distance cutoff = 4.3
		ghost atom cutoff = 4.3
		binsize = 2.15, bins = 6 6 6
		2 neighbor lists, perpetual/occasional/extra = 2 0 0
		(1) pair meam, perpetual
		attributes: full, newton on
		pair build: full/bin/atomonly
		stencil: full/bin/3d
		bin: standard
		(2) pair meam, perpetual, half/full from (1)
		attributes: half, newton on
		pair build: halffull/newton
		stencil: none
		bin: none
		Per MPI rank memory allocation (min/avg/max) = 8.024 \| 8.026 \| 8.027 Mbytes
		Step Temp E_pair E_mol TotEng Press
		0 0 -636.38121 0 -636.38121 -76571.819
		10 1807.8862 -666.21959 0 -636.54126 -150571.49
		20 1932.4467 -668.2581 0 -636.53498 -120223.52
		30 1951.3652 -668.58139 0 -636.54771 -100508.4
		40 2172.5974 -672.22715 0 -636.5617 -110753.34
		50 2056.9149 -670.33108 0 -636.56468 -105418.07
		60 1947.9564 -668.52788 0 -636.55015 -111413.04
		70 1994.7712 -669.28849 0 -636.54225 -109645.76
		80 2126.0903 -671.43755 0 -636.53557 -97475.831
		90 2065.755 -670.4349 0 -636.52338 -95858.837
		100 2051.4553 -670.20799 0 -636.53122 -107068.9
		Loop time of 0.023721 on 4 procs for 100 steps with 128 atoms

		Performance: 364.234 ns/day, 0.066 hours/ns, 4215.667 timesteps/s
		95.5% CPU use with 4 MPI tasks x 1 OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 0.019888 \| 0.020242 \| 0.020626 \| 0.2 \| 85.33
		Neigh \| 0.00071859 \| 0.00076133 \| 0.00082922 \| 0.0 \| 3.21
		Comm \| 0.0019681 \| 0.0022618 \| 0.002651 \| 0.5 \| 9.53
		Output \| 0.00018048 \| 0.0002225 \| 0.00034213 \| 0.0 \| 0.94
		Modify \| 8.2016e-05 \| 8.6308e-05 \| 9.203e-05 \| 0.0 \| 0.36
		Other \| \| 0.000147 \| \| \| 0.62

		Nlocal: 32 ave 36 max 30 min
		Histogram: 1 2 0 0 0 0 0 0 0 1
		Nghost: 293.75 ave 305 max 285 min
		Histogram: 2 0 0 0 0 0 0 1 0 1
		Neighs: 381.5 ave 413 max 334 min
		Histogram: 1 0 0 0 1 0 0 0 0 2
		FullNghs: 763 ave 866 max 678 min
		Histogram: 1 0 1 0 0 1 0 0 0 1

		Total # of neighbors = 3052
		Ave neighs/atom = 23.8438
		Neighbor list builds = 10
		Dangerous builds = 10
		Total wall time: 0:00:00

examples/meam/log.27Nov18.meam.shear.g++.1

deleted100644 → 0

+0 −209

Original line number	Diff line number	Diff line
		LAMMPS (27 Nov 2018)
		using 1 OpenMP thread(s) per MPI task
		# 3d metal shear simulation

		units metal
		boundary s s p

		atom_style atomic
		lattice fcc 3.52
		Lattice spacing in x,y,z = 3.52 3.52 3.52
		region box block 0 16.0 0 10.0 0 2.828427
		create_box 3 box
		Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
		1 by 1 by 1 MPI processor grid

		lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
		Lattice spacing in x,y,z = 3.52 4.97803 4.97803
		create_atoms 1 box
		Created 1912 atoms
		Time spent = 0.0007267 secs

		pair_style meam
		WARNING: THE pair_style meam COMMAND IS OBSOLETE AND WILL BE REMOVED VERY SOON. PLEASE USE meam/c (src/MEAM/pair_meam.cpp:51)
		pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4
		Reading potential file library.meam with DATE: 2012-06-29
		Reading potential file Ni.meam with DATE: 2007-06-11

		neighbor 0.3 bin
		neigh_modify delay 5

		region lower block INF INF INF 0.9 INF INF
		region upper block INF INF 6.1 INF INF INF
		group lower region lower
		264 atoms in group lower
		group upper region upper
		264 atoms in group upper
		group boundary union lower upper
		528 atoms in group boundary
		group mobile subtract all boundary
		1384 atoms in group mobile

		set group lower type 2
		264 settings made for type
		set group upper type 3
		264 settings made for type

		# void

		#region void cylinder z 8 5 2.5 INF INF
		#delete_atoms region void

		# temp controllers

		compute new3d mobile temp
		compute new2d mobile temp/partial 0 1 1

		# equilibrate

		velocity mobile create 300.0 5812775 temp new3d
		fix 1 all nve
		fix 2 boundary setforce 0.0 0.0 0.0

		fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
		fix_modify 3 temp new3d

		thermo 25
		thermo_modify temp new3d
		WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)

		timestep 0.001
		run 100
		Neighbor list info ...
		update every 1 steps, delay 5 steps, check yes
		max neighbors/atom: 2000, page size: 100000
		master list distance cutoff = 4.3
		ghost atom cutoff = 4.3
		binsize = 2.15, bins = 27 17 5
		2 neighbor lists, perpetual/occasional/extra = 2 0 0
		(1) pair meam, perpetual
		attributes: full, newton on
		pair build: full/bin/atomonly
		stencil: full/bin/3d
		bin: standard
		(2) pair meam, perpetual, half/full from (1)
		attributes: half, newton on
		pair build: halffull/newton
		stencil: none
		bin: none
		Per MPI rank memory allocation (min/avg/max) = 9.788 \| 9.788 \| 9.788 Mbytes
		Step Temp E_pair E_mol TotEng Press Volume
		0 300 -8232.7767 0 -8179.1466 1386.6643 19547.02
		25 222.78953 -8188.1215 0 -8148.2941 9095.9008 19547.02
		50 300 -8149.7654 0 -8096.1353 10633.141 19684.382
		75 304.80657 -8163.4557 0 -8108.9665 7045.457 19759.745
		100 300 -8173.6884 0 -8120.0584 5952.521 19886.589
		Loop time of 0.894544 on 1 procs for 100 steps with 1912 atoms

		Performance: 9.659 ns/day, 2.485 hours/ns, 111.789 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 \| 0.87012 \| 0.87012 \| 0.87012 \| 0.0 \| 97.27
		Neigh \| 0.01798 \| 0.01798 \| 0.01798 \| 0.0 \| 2.01
		Comm \| 0.0016143 \| 0.0016143 \| 0.0016143 \| 0.0 \| 0.18
		Output \| 0.00011492 \| 0.00011492 \| 0.00011492 \| 0.0 \| 0.01
		Modify \| 0.0035381 \| 0.0035381 \| 0.0035381 \| 0.0 \| 0.40
		Other \| \| 0.001176 \| \| \| 0.13

		Nlocal: 1912 ave 1912 max 1912 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Nghost: 1672 ave 1672 max 1672 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Neighs: 23806 ave 23806 max 23806 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		FullNghs: 47612 ave 47612 max 47612 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

		Total # of neighbors = 47612
		Ave neighs/atom = 24.9017
		Neighbor list builds = 5
		Dangerous builds = 0

		# shear

		velocity upper set 1.0 0 0
		velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes

		unfix 3
		fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
		fix_modify 3 temp new2d

		#dump 1 all atom 500 dump.meam.shear

		#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
		#dump_modify 2 pad 4

		#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
		#dump_modify 3 pad 4

		thermo 100
		thermo_modify temp new2d
		WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)

		reset_timestep 0
		run 3000
		Per MPI rank memory allocation (min/avg/max) = 9.964 \| 9.964 \| 9.964 Mbytes
		Step Temp E_pair E_mol TotEng Press Volume
		0 300.39988 -8173.6884 0 -8137.8874 4992.9811 19894.297
		100 292.06374 -8177.7096 0 -8142.9021 2568.3762 19871.53
		200 306.69894 -8177.1357 0 -8140.584 874.24259 20047.24
		300 295.68229 -8172.9213 0 -8137.6825 -1049.0836 20091.759
		400 308.99958 -8169.6355 0 -8132.8096 -1785.9335 20121.698
		500 303.85723 -8163.984 0 -8127.7709 -150.56268 20183.813
		600 300 -8157.7632 0 -8122.0099 1492.5742 20279.887
		700 300 -8148.1328 0 -8112.3794 3506.9234 20435.302
		800 300 -8139.1821 0 -8103.4288 3628.3957 20509.519
		900 305.03425 -8126.7734 0 -8090.4201 5316.2206 20638.992
		1000 304.00321 -8112.1616 0 -8075.9311 7441.9638 20767.243
		1100 304.14041 -8096.5041 0 -8060.2573 9646.6972 20888.167
		1200 302.78454 -8080.5931 0 -8044.5079 11516.208 20995.917
		1300 308.67064 -8061.6724 0 -8024.8857 11496.471 21130.013
		1400 309.82994 -8046.27 0 -8009.3451 12926.819 21247.271
		1500 300 -8035.0317 0 -7999.2784 15346.797 21370.637
		1600 300 -8030.6636 0 -7994.9102 14803.43 21496.446
		1700 300 -8024.4819 0 -7988.7286 13175.257 21611.262
		1800 300 -8022.8531 0 -7987.0998 10315.63 21743.178
		1900 300 -8028.4095 0 -7992.6561 6882.0635 21855.551
		2000 300 -8036.9005 0 -8001.1472 3508.9237 21983.802
		2100 300 -8037.8224 0 -8002.0691 2724.0594 22112.054
		2200 306.93248 -8035.3297 0 -7998.7501 4400.6008 22228.091
		2300 306.24125 -8036.748 0 -8000.2508 6075.0546 22352.678
		2400 300 -8038.8534 0 -8003.1 8701.8498 22465.051
		2500 308.34129 -8034.0796 0 -7997.3322 10977.68 22600.632
		2600 299.70072 -8028.8815 0 -7993.1638 15468.97 22715.447
		2700 298.78276 -8019.1655 0 -7983.5572 18076.132 22844.921
		2800 305.57845 -8014.3542 0 -7977.936 17573.035 22962.179
		2900 300 -8015.7677 0 -7980.0144 13461.463 23087.988
		3000 300 -8010.5908 0 -7974.8375 9333.4855 23199.139
		Loop time of 29.4592 on 1 procs for 3000 steps with 1912 atoms

		Performance: 8.799 ns/day, 2.728 hours/ns, 101.836 timesteps/s
		99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 28.489 \| 28.489 \| 28.489 \| 0.0 \| 96.71
		Neigh \| 0.77356 \| 0.77356 \| 0.77356 \| 0.0 \| 2.63
		Comm \| 0.052517 \| 0.052517 \| 0.052517 \| 0.0 \| 0.18
		Output \| 0.00095224 \| 0.00095224 \| 0.00095224 \| 0.0 \| 0.00
		Modify \| 0.10813 \| 0.10813 \| 0.10813 \| 0.0 \| 0.37
		Other \| \| 0.03525 \| \| \| 0.12

		Nlocal: 1912 ave 1912 max 1912 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Nghost: 1668 ave 1668 max 1668 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Neighs: 23391 ave 23391 max 23391 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		FullNghs: 46782 ave 46782 max 46782 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

		Total # of neighbors = 46782
		Ave neighs/atom = 24.4676
		Neighbor list builds = 219
		Dangerous builds = 0
		Total wall time: 0:00:30

examples/meam/log.27Nov18.meam.shear.g++.4

deleted100644 → 0

+0 −209

Original line number	Diff line number	Diff line
		LAMMPS (27 Nov 2018)
		using 1 OpenMP thread(s) per MPI task
		# 3d metal shear simulation

		units metal
		boundary s s p

		atom_style atomic
		lattice fcc 3.52
		Lattice spacing in x,y,z = 3.52 3.52 3.52
		region box block 0 16.0 0 10.0 0 2.828427
		create_box 3 box
		Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
		2 by 2 by 1 MPI processor grid

		lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
		Lattice spacing in x,y,z = 3.52 4.97803 4.97803
		create_atoms 1 box
		Created 1912 atoms
		Time spent = 0.000408649 secs

		pair_style meam
		WARNING: THE pair_style meam COMMAND IS OBSOLETE AND WILL BE REMOVED VERY SOON. PLEASE USE meam/c (src/MEAM/pair_meam.cpp:51)
		pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4
		Reading potential file library.meam with DATE: 2012-06-29
		Reading potential file Ni.meam with DATE: 2007-06-11

		neighbor 0.3 bin
		neigh_modify delay 5

		region lower block INF INF INF 0.9 INF INF
		region upper block INF INF 6.1 INF INF INF
		group lower region lower
		264 atoms in group lower
		group upper region upper
		264 atoms in group upper
		group boundary union lower upper
		528 atoms in group boundary
		group mobile subtract all boundary
		1384 atoms in group mobile

		set group lower type 2
		264 settings made for type
		set group upper type 3
		264 settings made for type

		# void

		#region void cylinder z 8 5 2.5 INF INF
		#delete_atoms region void

		# temp controllers

		compute new3d mobile temp
		compute new2d mobile temp/partial 0 1 1

		# equilibrate

		velocity mobile create 300.0 5812775 temp new3d
		fix 1 all nve
		fix 2 boundary setforce 0.0 0.0 0.0

		fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
		fix_modify 3 temp new3d

		thermo 25
		thermo_modify temp new3d
		WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)

		timestep 0.001
		run 100
		Neighbor list info ...
		update every 1 steps, delay 5 steps, check yes
		max neighbors/atom: 2000, page size: 100000
		master list distance cutoff = 4.3
		ghost atom cutoff = 4.3
		binsize = 2.15, bins = 27 17 5
		2 neighbor lists, perpetual/occasional/extra = 2 0 0
		(1) pair meam, perpetual
		attributes: full, newton on
		pair build: full/bin/atomonly
		stencil: full/bin/3d
		bin: standard
		(2) pair meam, perpetual, half/full from (1)
		attributes: half, newton on
		pair build: halffull/newton
		stencil: none
		bin: none
		Per MPI rank memory allocation (min/avg/max) = 8.954 \| 8.957 \| 8.959 Mbytes
		Step Temp E_pair E_mol TotEng Press Volume
		0 300 -8232.7767 0 -8179.1466 1386.6643 19547.02
		25 221.59546 -8187.6813 0 -8148.0673 9100.4509 19547.02
		50 300 -8150.0685 0 -8096.4384 10317.407 19685.743
		75 307.76021 -8164.6669 0 -8109.6496 6289.7138 19757.814
		100 300 -8176.5141 0 -8122.884 4162.2559 19873.327
		Loop time of 0.263516 on 4 procs for 100 steps with 1912 atoms

		Performance: 32.787 ns/day, 0.732 hours/ns, 379.483 timesteps/s
		98.3% CPU use with 4 MPI tasks x 1 OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 0.24401 \| 0.2486 \| 0.25128 \| 0.6 \| 94.34
		Neigh \| 0.0046518 \| 0.0047416 \| 0.0048261 \| 0.1 \| 1.80
		Comm \| 0.0054512 \| 0.0082117 \| 0.012793 \| 3.1 \| 3.12
		Output \| 0.00010562 \| 0.00013095 \| 0.00019932 \| 0.0 \| 0.05
		Modify \| 0.0010016 \| 0.0010275 \| 0.0010595 \| 0.1 \| 0.39
		Other \| \| 0.0008045 \| \| \| 0.31

		Nlocal: 478 ave 492 max 465 min
		Histogram: 2 0 0 0 0 0 0 0 1 1
		Nghost: 809 ave 822 max 795 min
		Histogram: 1 1 0 0 0 0 0 0 0 2
		Neighs: 5916 ave 6133 max 5658 min
		Histogram: 1 0 0 1 0 0 0 0 1 1
		FullNghs: 11832 ave 12277 max 11299 min
		Histogram: 1 0 0 1 0 0 0 0 1 1

		Total # of neighbors = 47328
		Ave neighs/atom = 24.7531
		Neighbor list builds = 5
		Dangerous builds = 0

		# shear

		velocity upper set 1.0 0 0
		velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes

		unfix 3
		fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
		fix_modify 3 temp new2d

		#dump 1 all atom 500 dump.meam.shear

		#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
		#dump_modify 2 pad 4

		#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
		#dump_modify 3 pad 4

		thermo 100
		thermo_modify temp new2d
		WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)

		reset_timestep 0
		run 3000
		Per MPI rank memory allocation (min/avg/max) = 8.999 \| 9.002 \| 9.005 Mbytes
		Step Temp E_pair E_mol TotEng Press Volume
		0 295.32113 -8176.5141 0 -8141.3183 3169.3113 19886.93
		100 292.00251 -8176.5358 0 -8141.7356 -825.04802 19918.765
		200 306.11682 -8176.7719 0 -8140.2895 -1370.6886 19948.877
		300 300 -8172.6262 0 -8136.8729 -1735.9765 20085.714
		400 306.88489 -8168.435 0 -8131.8611 -933.02058 20117.012
		500 308.99003 -8166.2906 0 -8129.4658 -1049.3138 20198.256
		600 304.23435 -8158.0946 0 -8121.8366 583.93595 20328.848
		700 296.44479 -8149.7914 0 -8114.4618 1985.4155 20421.046
		800 307.75738 -8139.1649 0 -8102.487 4319.078 20513.183
		900 304.61422 -8126.9246 0 -8090.6214 6654.0962 20640.213
		1000 300 -8113.8464 0 -8078.0931 7760.1237 20768.465
		1100 300.17873 -8097.7469 0 -8061.9722 8438.1259 20874.731
		1200 306.01441 -8083.3367 0 -8046.8665 10835.588 20994.432
		1300 300 -8067.022 0 -8031.2687 11216.061 21126.348
		1400 300 -8053.223 0 -8017.4696 10570.211 21253.378
		1500 300 -8043.4848 0 -8007.7314 11360.762 21375.523
		1600 300 -8034.6201 0 -7998.8667 11371.282 21498.889
		1700 300 -8028.6797 0 -7992.9263 9596.8454 21613.705
		1800 300 -8033.0802 0 -7997.3268 8767.8176 21743.178
		1900 303.23288 -8035.1821 0 -7999.0434 8065.2879 21859.215
		2000 300 -8025.0795 0 -7989.3262 9321.8098 21980.138
		2100 300 -8041.3621 0 -8005.6088 6674.2623 22108.39
		2200 300 -8039.7261 0 -8003.9727 7548.8847 22225.648
		2300 300 -8052.3497 0 -8016.5964 8936.4935 22352.678
		2400 300 -8049.395 0 -8013.6416 12633.909 22476.044
		2500 308.48099 -8039.9448 0 -8003.1807 16242.081 22593.303
		2600 300 -8032.1953 0 -7996.442 18386.669 22722.776
		2700 303.49413 -8027.6563 0 -7991.4865 14415.581 22829.042
		2800 304.13476 -8017.3394 0 -7981.0933 7457.1076 22953.629
		2900 300 -8010.3658 0 -7974.6124 2815.5155 23074.552
		3000 309.49253 -7999.74 0 -7962.8553 756.7511 23210.132
		Loop time of 8.57528 on 4 procs for 3000 steps with 1912 atoms

		Performance: 30.226 ns/day, 0.794 hours/ns, 349.843 timesteps/s
		98.5% CPU use with 4 MPI tasks x 1 OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 8.0046 \| 8.0451 \| 8.1075 \| 1.5 \| 93.82
		Neigh \| 0.20142 \| 0.20699 \| 0.21469 \| 1.2 \| 2.41
		Comm \| 0.1972 \| 0.2657 \| 0.312 \| 9.3 \| 3.10
		Output \| 0.00087762 \| 0.0015897 \| 0.0037148 \| 3.1 \| 0.02
		Modify \| 0.030267 \| 0.031624 \| 0.032929 \| 0.7 \| 0.37
		Other \| \| 0.02427 \| \| \| 0.28

		Nlocal: 478 ave 507 max 447 min
		Histogram: 1 1 0 0 0 0 0 0 1 1
		Nghost: 799.75 ave 842 max 763 min
		Histogram: 2 0 0 0 0 0 0 1 0 1
		Neighs: 5806.5 ave 6097 max 5507 min
		Histogram: 1 0 1 0 0 0 0 1 0 1
		FullNghs: 11613 ave 12159 max 11039 min
		Histogram: 1 0 1 0 0 0 0 1 0 1

		Total # of neighbors = 46452
		Ave neighs/atom = 24.295
		Neighbor list builds = 224
		Dangerous builds = 0
		Total wall time: 0:00:08

Admin message