(07f62aea) · Commits · 郑智淋 / lammps

examples/balance/log.15May15.balance.bond.fast.g++.1

0 → 100644

+211 −0

Original line number	Diff line number	Diff line
		LAMMPS (30 Apr 2015)
		# 2d circle of particles inside a box with LJ walls

		variable b index 0

		variable x index 50
		variable y index 20
		variable d index 20
		variable v index 5
		variable w index 2

		units lj
		dimension 2
		atom_style bond
		boundary f f p

		lattice hex 0.85
		Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
		region box block 0 $x 0 $y -0.5 0.5
		region box block 0 50 0 $y -0.5 0.5
		region box block 0 50 0 20 -0.5 0.5
		create_box 1 box bond/types 1 extra/bond/per/atom 6
		Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
		1 by 1 by 1 MPI processor grid
		region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
		region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
		region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
		region circle sphere 11 6.7735026918962581988 0.0 10
		create_atoms 1 region circle
		Created 361 atoms
		mass 1 1.0

		velocity all create 0.5 87287 loop geom
		velocity all set $v $w 0 sum yes
		velocity all set 5 $w 0 sum yes
		velocity all set 5 2 0 sum yes

		pair_style lj/cut 2.5
		pair_coeff 1 1 10.0 1.0 2.5

		bond_style harmonic
		bond_coeff 1 10.0 1.2

		# need to preserve 1-3, 1-4 pairwise interactions during hard collisions

		special_bonds lj/coul 0 1 1
		0 = max # of 1-2 neighbors
		1 = max # of special neighbors
		create_bonds all all 1 1.0 1.5
		Neighbor list info ...
		2 neighbor list requests
		update every 1 steps, delay 10 steps, check yes
		master list distance cutoff = 2.8
		Added 1014 bonds, new total = 1014
		6 = max # of 1-2 neighbors
		6 = max # of special neighbors

		neighbor 0.3 bin
		neigh_modify delay 0 every 1 check yes

		fix 1 all nve

		fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
		fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
		fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
		fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5

		comm_style tiled
		comm_modify cutoff 7.5
		fix 10 all balance 50 0.9 rcb

		#compute 1 all property/atom proc
		#variable p atom (c_1%10)+1
		#dump 2 all custom 50 tmp.dump id v_p x y z

		#dump 3 all image 50 image.*.jpg v_p type bond atom 0.25 # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
		#variable colors string # "red green blue yellow white # purple pink orange lime gray"
		#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}

		thermo_style custom step temp epair press f_10[3] f_10
		thermo 100

		run 10000
		Neighbor list info ...
		1 neighbor list requests
		update every 1 steps, delay 0 steps, check yes
		master list distance cutoff = 2.8
		Memory usage per processor = 4.44301 Mbytes
		Step Temp E_pair Press 10[3] 10
		0 25.701528 -2.2032569 3.1039469 1 1
		100 27.623422 -6.228166 2.6542136 1 1
		200 33.35302 -15.746749 3.2018248 1 1
		300 39.17734 -24.1557 4.9116986 1 1
		400 41.660701 -27.615203 8.6214678 1 1
		500 37.154935 -24.096962 3.2656162 1 1
		600 35.061294 -21.52655 2.3693223 1 1
		700 37.204395 -22.313267 2.7108913 1 1
		800 39.050704 -24.972147 5.5398741 1 1
		900 38.37275 -24.777769 3.9291488 1 1
		1000 39.147816 -26.003699 4.3586203 1 1
		1100 36.084337 -24.88638 4.5496174 1 1
		1200 32.404559 -20.810803 6.0760128 1 1
		1300 32.625538 -19.709411 4.3718289 1 1
		1400 32.246777 -18.785184 3.435959 1 1
		1500 29.174368 -17.434726 2.2702916 1 1
		1600 27.359273 -15.40756 1.033659 1 1
		1700 26.046626 -14.318045 0.87714473 1 1
		1800 24.540401 -13.017686 0.84464169 1 1
		1900 26.259688 -12.777739 0.80954004 1 1
		2000 27.491023 -13.363863 1.4519188 1 1
		2100 27.839831 -13.709118 3.0184763 1 1
		2200 26.669065 -12.710422 1.4560094 1 1
		2300 26.86742 -12.730386 0.16986139 1 1
		2400 26.375504 -12.476682 1.907352 1 1
		2500 26.581263 -12.530908 1.5507765 1 1
		2600 27.67091 -12.922702 2.0391206 1 1
		2700 27.158784 -13.306789 3.7355268 1 1
		2800 25.635671 -13.502047 2.9431633 1 1
		2900 24.648357 -12.388002 0.44910075 1 1
		3000 22.988768 -10.685349 0.37214853 1 1
		3100 21.788719 -10.171928 -0.95734833 1 1
		3200 22.707514 -9.6682633 -0.32868418 1 1
		3300 22.907772 -10.612766 -0.024319089 1 1
		3400 24.276426 -10.802246 0.44731188 1 1
		3500 25.086959 -10.797849 2.3218091 1 1
		3600 26.064365 -12.589537 1.2460738 1 1
		3700 24.656426 -11.956895 0.57862216 1 1
		3800 22.316856 -11.174148 -0.7567936 1 1
		3900 22.590299 -9.5928781 0.4127727 1 1
		4000 22.353461 -9.5887736 -0.34247396 1 1
		4100 24.103395 -9.76584 0.98989862 1 1
		4200 23.92261 -10.566828 -0.71536268 1 1
		4300 24.44409 -11.358378 0.37166197 1 1
		4400 24.772419 -11.324888 0.26732853 1 1
		4500 23.150748 -11.309892 -0.43134573 1 1
		4600 24.008361 -10.212365 0.43277527 1 1
		4700 25.107401 -9.5753673 0.020406689 1 1
		4800 23.658604 -8.9131426 0.46554745 1 1
		4900 22.530251 -9.023311 -0.014405315 1 1
		5000 23.110692 -9.6567397 0.9033234 1 1
		5100 23.760144 -9.7623416 0.32059726 1 1
		5200 25.048012 -9.6748253 0.66411561 1 1
		5300 24.09835 -9.7867216 0.61128267 1 1
		5400 22.984982 -9.9464053 0.28096544 1 1
		5500 22.502003 -9.9294451 -0.53666181 1 1
		5600 23.712298 -10.054318 0.64334761 1 1
		5700 23.350796 -10.217344 2.1979894 1 1
		5800 25.246549 -12.458753 0.055553025 1 1
		5900 24.422272 -10.641177 0.82506839 1 1
		6000 22.478315 -10.629525 -0.774321 1 1
		6100 22.970846 -10.218868 0.59819592 1 1
		6200 24.500063 -10.355481 0.55427078 1 1
		6300 22.358071 -9.9041539 0.89500518 1 1
		6400 23.924951 -11.121442 0.045999129 1 1
		6500 24.83773 -10.464191 2.0048038 1 1
		6600 24.752158 -9.9939162 0.53794465 1 1
		6700 23.073765 -9.3662561 0.38618685 1 1
		6800 21.940219 -8.4948475 -0.25184019 1 1
		6900 22.23783 -8.8668868 0.0072863367 1 1
		7000 25.667836 -10.473211 0.59852886 1 1
		7100 23.352123 -9.0862268 0.85289283 1 1
		7200 24.072107 -9.4020576 0.090222808 1 1
		7300 22.806746 -8.4687857 -0.46892989 1 1
		7400 24.798425 -9.1144357 -0.38738146 1 1
		7500 24.748499 -9.1560558 0.94929896 1 1
		7600 25.364753 -10.176533 0.2649225 1 1
		7700 25.137988 -9.6617897 1.3920543 1 1
		7800 25.502583 -10.320832 0.64812816 1 1
		7900 24.5208 -9.9466543 -0.084071026 1 1
		8000 24.653522 -10.312942 0.32535023 1 1
		8100 23.129565 -9.6250435 0.016356303 1 1
		8200 23.82421 -9.7608023 0.11631418 1 1
		8300 25.081262 -9.3510452 0.92337854 1 1
		8400 24.328205 -9.2875396 0.28266968 1 1
		8500 25.041711 -11.254976 -0.21368615 1 1
		8600 24.111473 -9.0389585 1.2102938 1 1
		8700 23.50066 -9.0926498 0.78819229 1 1
		8800 23.840962 -9.3434474 0.091313007 1 1
		8900 23.081841 -9.0635966 0.56672001 1 1
		9000 24.712103 -9.3243213 0.60301629 1 1
		9100 24.457422 -9.439298 -0.60457515 1 1
		9200 25.070662 -9.1945782 1.2399235 1 1
		9300 25.019869 -8.7910068 0.42340497 1 1
		9400 24.23662 -9.3111098 -0.75379175 1 1
		9500 24.836827 -8.7324281 0.81857501 1 1
		9600 24.901993 -8.6624128 0.84890877 1 1
		9700 24.936686 -8.9869503 1.9627894 1 1
		9800 25.393368 -9.8538595 0.45344428 1 1
		9900 25.942336 -9.7854728 0.68352091 1 1
		10000 24.636319 -9.3369442 0.62793231 1 1
		Loop time of 1.65289 on 1 procs for 10000 steps with 361 atoms

		Pair time (%) = 0.473286 (28.6338)
		Bond time (%) = 0.248249 (15.019)
		Neigh time (%) = 0.823633 (49.8297)
		Comm time (%) = 0.0119517 (0.723076)
		Outpt time (%) = 0.000757694 (0.0458404)
		Other time (%) = 0.0950179 (5.74858)

		Nlocal: 361 ave 361 max 361 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Nghost: 0 ave 0 max 0 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Neighs: 2421 ave 2421 max 2421 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

		Total # of neighbors = 2421
		Ave neighs/atom = 6.70637
		Ave special neighs/atom = 5.61773
		Neighbor list builds = 4937
		Dangerous builds = 5

examples/balance/log.15May15.balance.bond.fast.g++.4

0 → 100644

+211 −0

Original line number	Diff line number	Diff line
		LAMMPS (30 Apr 2015)
		# 2d circle of particles inside a box with LJ walls

		variable b index 0

		variable x index 50
		variable y index 20
		variable d index 20
		variable v index 5
		variable w index 2

		units lj
		dimension 2
		atom_style bond
		boundary f f p

		lattice hex 0.85
		Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
		region box block 0 $x 0 $y -0.5 0.5
		region box block 0 50 0 $y -0.5 0.5
		region box block 0 50 0 20 -0.5 0.5
		create_box 1 box bond/types 1 extra/bond/per/atom 6
		Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
		2 by 2 by 1 MPI processor grid
		region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
		region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
		region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
		region circle sphere 11 6.7735026918962581988 0.0 10
		create_atoms 1 region circle
		Created 361 atoms
		mass 1 1.0

		velocity all create 0.5 87287 loop geom
		velocity all set $v $w 0 sum yes
		velocity all set 5 $w 0 sum yes
		velocity all set 5 2 0 sum yes

		pair_style lj/cut 2.5
		pair_coeff 1 1 10.0 1.0 2.5

		bond_style harmonic
		bond_coeff 1 10.0 1.2

		# need to preserve 1-3, 1-4 pairwise interactions during hard collisions

		special_bonds lj/coul 0 1 1
		0 = max # of 1-2 neighbors
		1 = max # of special neighbors
		create_bonds all all 1 1.0 1.5
		Neighbor list info ...
		2 neighbor list requests
		update every 1 steps, delay 10 steps, check yes
		master list distance cutoff = 2.8
		Added 1014 bonds, new total = 1014
		6 = max # of 1-2 neighbors
		6 = max # of special neighbors

		neighbor 0.3 bin
		neigh_modify delay 0 every 1 check yes

		fix 1 all nve

		fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
		fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
		fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
		fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5

		comm_style tiled
		comm_modify cutoff 7.5
		fix 10 all balance 50 0.9 rcb

		#compute 1 all property/atom proc
		#variable p atom (c_1%10)+1
		#dump 2 all custom 50 tmp.dump id v_p x y z

		#dump 3 all image 50 image.*.jpg v_p type bond atom 0.25 # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
		#variable colors string # "red green blue yellow white # purple pink orange lime gray"
		#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}

		thermo_style custom step temp epair press f_10[3] f_10
		thermo 100

		run 10000
		Neighbor list info ...
		1 neighbor list requests
		update every 1 steps, delay 0 steps, check yes
		master list distance cutoff = 2.8
		Memory usage per processor = 4.49421 Mbytes
		Step Temp E_pair Press 10[3] 10
		0 25.701528 -2.2032569 3.1039469 3.2354571 1.0526316
		100 27.623422 -6.228166 2.6542136 1.2631579 1.0083102
		200 33.35302 -15.746749 3.2018248 1.2963989 1.0193906
		300 39.17734 -24.1557 4.9116986 1.2963989 1.0193906
		400 41.660701 -27.615203 8.6214679 1.3518006 1.0083102
		500 37.154928 -24.096947 3.2656178 1.3296399 1.0193906
		600 35.059889 -21.524278 2.3728491 1.3296399 1.0083102
		700 36.70511 -21.983922 3.2995382 1.3296399 1.0083102
		800 39.544113 -25.668506 4.3051292 1.3961219 1.0083102
		900 38.236932 -24.85113 4.4814452 1.3518006 1.0193906
		1000 38.175529 -24.820944 4.3661055 1.3850416 1.0193906
		1100 35.623824 -24.528094 3.3385336 1.1634349 1.0193906
		1200 32.422965 -21.934018 2.8969653 1.2299169 1.0083102
		1300 32.618431 -22.373006 5.107919 1.1966759 1.0193906
		1400 31.664577 -21.463509 5.3615846 1.0637119 1.0193906
		1500 29.454688 -18.680119 1.7753426 1.1191136 1.0193906
		1600 27.501727 -14.876138 2.3398643 1.2077562 1.0193906
		1700 27.866536 -13.108648 1.2566274 1.1966759 1.0083102
		1800 25.972831 -13.376163 0.57902768 1.1080332 1.0083102
		1900 26.060814 -13.210919 1.4830041 1.1745152 1.0083102
		2000 27.627284 -14.114575 1.5280792 1.1966759 1.0193906
		2100 28.313367 -14.925751 1.0274243 1.1634349 1.0193906
		2200 28.822411 -15.124962 2.8216534 1.1412742 1.0193906
		2300 27.047051 -12.884253 1.0579767 1.1634349 1.0083102
		2400 26.519554 -11.630415 1.0674913 1.1191136 1.0304709
		2500 26.433921 -11.135254 1.6627039 1.1301939 1.0193906
		2600 26.511542 -12.314493 2.6010903 1.1523546 1.0083102
		2700 26.717184 -14.585408 2.5713124 1.2077562 1.0083102
		2800 23.784413 -13.515392 2.7637551 1.1080332 1.0083102
		2900 22.686901 -12.65614 0.23590728 1.0526316 1.0193906
		3000 21.989274 -12.037913 -0.12189884 1.0747922 1.0083102
		3100 21.459643 -10.838536 -0.13927178 1.0858726 1.0083102
		3200 21.447858 -9.5506136 -0.25000948 1.1412742 1.0193906
		3300 24.230145 -12.171815 -0.064425349 1.0969529 1.0083102
		3400 25.922528 -13.122673 0.91419468 1.0526316 1.0083102
		3500 25.953753 -13.159856 2.7631161 1.0637119 1.0193906
		3600 23.320567 -12.058859 0.1925114 1.0526316 1.0193906
		3700 22.677482 -10.562665 -0.27036923 1.1080332 1.0304709
		3800 21.247981 -9.7150135 -0.85944746 1.1634349 1.0193906
		3900 22.887899 -9.3023309 0.59683423 1.0969529 1.0083102
		4000 22.882827 -10.817154 0.32165908 1.1523546 1.0193906
		4100 23.869276 -12.014864 2.0573252 1.0637119 1.0193906
		4200 23.935203 -11.819306 2.6640206 1.1191136 1.0304709
		4300 22.43275 -10.921626 -0.63687698 1.1080332 1.0083102
		4400 22.612491 -9.5707892 0.0010427069 1.0637119 1.0304709
		4500 21.932975 -9.8099253 0.15313163 1.0969529 1.0193906
		4600 23.237497 -10.25508 0.3714454 1.0415512 1.0304709
		4700 22.741047 -10.68051 0.61609134 1.1301939 1.0193906
		4800 25.966841 -12.621958 0.59130321 1.0969529 1.0083102
		4900 23.023906 -11.458084 0.74539849 1.0637119 1.0083102
		5000 23.095396 -11.063844 0.15179661 1.0637119 1.0083102
		5100 22.273803 -10.699138 -0.36579473 1.0858726 1.0304709
		5200 21.964741 -10.832757 0.40938414 1.0637119 1.0083102
		5300 23.622698 -12.019574 0.77511221 1.0969529 1.0304709
		5400 24.31985 -11.259647 1.6883945 1.1080332 1.0083102
		5500 24.834183 -12.10115 2.0430755 1.0747922 1.0083102
		5600 22.791594 -10.789444 0.53857403 1.0969529 1.0083102
		5700 22.795446 -11.295696 -0.88274492 1.0415512 1.0083102
		5800 22.039383 -10.102102 0.30641309 1.0526316 1.0083102
		5900 23.331218 -10.505918 0.79328729 1.0747922 1.0083102
		6000 22.977541 -11.176816 0.48467394 1.0637119 1.0083102
		6100 23.040526 -11.52354 1.7967085 1.1523546 1.0083102
		6200 24.308422 -12.014562 0.52150425 1.0526316 1.0083102
		6300 23.61942 -11.408861 1.0102285 1.0637119 1.0193906
		6400 23.60983 -11.211355 0.1224836 1.0526316 1.0304709
		6500 21.302081 -9.803799 0.57468586 1.1301939 1.0193906
		6600 21.612193 -9.1629321 0.72666959 1.1301939 1.0193906
		6700 21.302518 -9.4569836 -0.24332121 1.0526316 1.0193906
		6800 21.578535 -9.8915724 1.23932 1.0858726 1.0083102
		6900 24.126117 -11.162813 0.62542721 1.0526316 1.0083102
		7000 22.624861 -10.556037 0.38965332 1.0747922 1.0193906
		7100 22.907596 -10.302834 0.6386941 1.0304709 1.0193906
		7200 22.974879 -10.675305 0.52408884 1.0304709 1.0083102
		7300 22.682799 -10.713299 0.71434829 1.0858726 1.0083102
		7400 22.433697 -10.265296 1.1411008 1.0747922 1.0193906
		7500 22.980065 -10.19609 1.2115133 1.0747922 1.0083102
		7600 22.332841 -10.647313 0.60858161 1.0526316 1.0083102
		7700 21.387514 -9.7160718 0.57914542 1.1080332 1.0193906
		7800 22.06494 -10.292103 0.94201435 1.0747922 1.0083102
		7900 22.414485 -10.360308 0.91178874 1.0193906 1.0193906
		8000 22.630872 -10.241613 0.63847707 1.0415512 1.0083102
		8100 21.533534 -11.082806 -1.5556566 1.0747922 1.0083102
		8200 23.249535 -9.7980665 -0.2334259 1.1080332 1.0193906
		8300 22.370005 -10.211296 0.13670361 1.0526316 1.0304709
		8400 22.759151 -10.100097 -0.44962752 1.0415512 1.0083102
		8500 20.921203 -9.8645137 -0.3917138 1.0637119 1.0193906
		8600 21.531483 -9.9426258 -1.2233277 1.0415512 1.0083102
		8700 22.487905 -10.52549 -0.6980146 1.0747922 1.0083102
		8800 22.664685 -10.776054 0.39148459 1.0969529 1.0083102
		8900 22.436035 -10.96073 -0.12250163 1.0637119 1.0083102
		9000 23.259319 -11.034259 0.59546689 1.1191136 1.0083102
		9100 23.478165 -11.431904 0.43011936 1.0637119 1.0083102
		9200 22.395609 -10.892037 0.49834247 1.0747922 1.0193906
		9300 23.146971 -10.457726 1.1898306 1.0637119 1.0193906
		9400 23.479977 -11.222082 0.18802396 1.0193906 1.0083102
		9500 23.777499 -11.390102 0.55777057 1.0304709 1.0083102
		9600 23.526537 -10.48368 1.7240638 1.0526316 1.0193906
		9700 23.217989 -10.430903 0.59760013 1.0526316 1.0083102
		9800 21.778641 -10.236025 -0.47728369 1.0969529 1.0193906
		9900 21.907179 -9.3049478 0.063666578 1.0415512 1.0193906
		10000 22.826325 -10.154072 0.57983512 1.0858726 1.0193906
		Loop time of 0.83739 on 4 procs for 10000 steps with 361 atoms

		Pair time (%) = 0.134644 (16.079)
		Bond time (%) = 0.0604264 (7.21604)
		Neigh time (%) = 0.299745 (35.7952)
		Comm time (%) = 0.215892 (25.7815)
		Outpt time (%) = 0.00196391 (0.234528)
		Other time (%) = 0.124719 (14.8938)

		Nlocal: 90.25 ave 92 max 88 min
		Histogram: 1 0 0 0 0 1 0 1 0 1
		Nghost: 195.75 ave 203 max 179 min
		Histogram: 1 0 0 0 0 0 0 0 1 2
		Neighs: 638 ave 733 max 552 min
		Histogram: 1 1 0 0 0 0 0 1 0 1

		Total # of neighbors = 2552
		Ave neighs/atom = 7.06925
		Ave special neighs/atom = 5.61773
		Neighbor list builds = 4898
		Dangerous builds = 0

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