diff --git a/examples/balance/in.balance b/examples/balance/in.balance index bd5202699..e0fb5078a 100644 --- a/examples/balance/in.balance +++ b/examples/balance/in.balance @@ -1,54 +1,54 @@ # 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 atomic boundary f f p lattice hex 0.85 region box block 0 $x 0 $y -0.5 0.5 create_box 1 box region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2) create_atoms 1 region circle mass 1 1.0 velocity all create 0.5 87287 loop geom velocity all set $v $w 0 sum yes pair_style lj/cut 2.5 pair_coeff 1 1 10.0 1.0 2.5 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 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5 comm_style tiled fix 10 all balance 50 0.9 rcb #compute 1 all property/atom proc #variable p atom c_1%10 -#dump 2 all custom 50 tmp2.dump id v_p x y z +#dump 2 all custom 50 tmp.dump id v_p x y z #dump 3 all image 50 image.*.jpg v_p type & # 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 diff --git a/examples/balance/in.balance b/examples/balance/in.balance.bond.fast similarity index 72% copy from examples/balance/in.balance copy to examples/balance/in.balance.bond.fast index bd5202699..d1d86727a 100644 --- a/examples/balance/in.balance +++ b/examples/balance/in.balance.bond.fast @@ -1,54 +1,63 @@ # 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 atomic +atom_style bond boundary f f p lattice hex 0.85 region box block 0 $x 0 $y -0.5 0.5 -create_box 1 box +create_box 1 box bond/types 1 extra/bond/per/atom 6 region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2) create_atoms 1 region circle mass 1 1.0 velocity all create 0.5 87287 loop geom velocity all set $v $w 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 +create_bonds all all 1 1.0 1.5 + 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 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5 comm_style tiled +comm_modify cutoff 5.0 fix 10 all balance 50 0.9 rcb #compute 1 all property/atom proc -#variable p atom c_1%10 -#dump 2 all custom 50 tmp2.dump id v_p x y z +#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 & +#dump 3 all image 200 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 diff --git a/examples/balance/in.balance b/examples/balance/in.balance.bond.slow similarity index 73% copy from examples/balance/in.balance copy to examples/balance/in.balance.bond.slow index bd5202699..fdf0ea6c4 100644 --- a/examples/balance/in.balance +++ b/examples/balance/in.balance.bond.slow @@ -1,54 +1,62 @@ # 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 + +# careful not to slam into wall too hard + +variable v index 0.3 +variable w index 0.08 units lj dimension 2 -atom_style atomic +atom_style bond boundary f f p lattice hex 0.85 region box block 0 $x 0 $y -0.5 0.5 -create_box 1 box +create_box 1 box bond/types 1 extra/bond/per/atom 6 region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2) create_atoms 1 region circle mass 1 1.0 velocity all create 0.5 87287 loop geom velocity all set $v $w 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 + +create_bonds all all 1 1.0 1.5 + 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 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5 comm_style tiled fix 10 all balance 50 0.9 rcb #compute 1 all property/atom proc -#variable p atom c_1%10 -#dump 2 all custom 50 tmp2.dump id v_p x y z +#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 & +#dump 3 all image 200 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 +run 40000 diff --git a/examples/balance/log.balance.bond.fast.21Jan15.linux.1 b/examples/balance/log.balance.bond.fast.21Jan15.linux.1 new file mode 100644 index 000000000..6c7ea17e6 --- /dev/null +++ b/examples/balance/log.balance.bond.fast.21Jan15.linux.1 @@ -0,0 +1,203 @@ +LAMMPS (20 Jan 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 +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 5.0 +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 200 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 +Memory usage per processor = 4.44159 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 8.6214672 1 1 + 500 37.155021 -24.097062 3.2656511 1 1 + 600 35.073269 -21.540753 2.3563146 1 1 + 700 36.834048 -22.263806 3.9446575 1 1 + 800 38.779544 -24.439636 5.2926515 1 1 + 900 37.764544 -24.918222 4.1067761 1 1 + 1000 39.214315 -25.607167 5.7436264 1 1 + 1100 34.711773 -22.939107 3.8075193 1 1 + 1200 32.350981 -21.801614 5.4992314 1 1 + 1300 31.087697 -19.400319 7.0568771 1 1 + 1400 30.305238 -17.852561 5.272329 1 1 + 1500 26.876554 -15.614136 1.7313695 1 1 + 1600 25.520319 -14.820378 1.1610394 1 1 + 1700 25.583866 -13.603046 1.1045813 1 1 + 1800 25.475452 -13.121538 2.0386901 1 1 + 1900 25.53171 -12.007373 2.1202605 1 1 + 2000 25.959412 -13.074754 1.8072299 1 1 + 2100 28.127374 -14.657159 1.2365137 1 1 + 2200 26.811943 -12.963554 2.0979841 1 1 + 2300 25.754468 -12.882263 1.9859074 1 1 + 2400 26.397386 -13.50675 1.8439925 1 1 + 2500 26.226779 -13.176545 2.0562487 1 1 + 2600 26.36113 -13.830312 2.7656768 1 1 + 2700 26.091842 -14.507808 3.5103247 1 1 + 2800 25.859086 -14.020446 1.774521 1 1 + 2900 21.897888 -13.158283 0.48699163 1 1 + 3000 20.406116 -11.204565 -0.5964511 1 1 + 3100 20.858327 -10.337012 0.11898702 1 1 + 3200 21.516837 -10.333517 0.2641953 1 1 + 3300 23.07237 -11.291785 1.2081954 1 1 + 3400 25.392241 -13.247098 0.7030958 1 1 + 3500 25.819429 -12.675177 2.033555 1 1 + 3600 25.037231 -12.366459 2.0793386 1 1 + 3700 23.944539 -11.027573 0.57647796 1 1 + 3800 22.676166 -10.405731 0.23488488 1 1 + 3900 21.075382 -9.4705914 0.032027373 1 1 + 4000 23.816723 -11.168738 0.7446704 1 1 + 4100 24.557566 -11.359442 1.4192388 1 1 + 4200 23.474589 -11.38847 1.2289527 1 1 + 4300 21.936191 -11.309198 -0.81923475 1 1 + 4400 21.802163 -10.399593 -0.298252 1 1 + 4500 22.192284 -10.539866 0.38230469 1 1 + 4600 23.651684 -10.740589 1.4685321 1 1 + 4700 23.1095 -11.95823 0.43469901 1 1 + 4800 22.671084 -11.201971 0.5766232 1 1 + 4900 22.115308 -11.036275 0.30521409 1 1 + 5000 21.965557 -10.441122 -0.59235266 1 1 + 5100 23.249361 -11.187019 0.33204798 1 1 + 5200 22.951101 -11.280229 0.29317484 1 1 + 5300 22.536559 -10.274024 0.57603522 1 1 + 5400 23.081711 -10.926673 -0.7206378 1 1 + 5500 24.110978 -12.081003 -0.49696138 1 1 + 5600 24.60867 -11.808475 1.9153035 1 1 + 5700 24.91524 -13.572414 0.23887774 1 1 + 5800 23.596848 -12.042942 0.53692521 1 1 + 5900 22.723517 -11.302192 1.1883397 1 1 + 6000 22.65384 -10.775043 1.008983 1 1 + 6100 22.795472 -10.948454 -0.11394295 1 1 + 6200 21.805601 -11.073296 -0.37848264 1 1 + 6300 23.531974 -12.3398 -0.31023717 1 1 + 6400 23.788692 -12.00087 1.0778684 1 1 + 6500 23.09771 -11.451539 0.58575792 1 1 + 6600 22.532906 -11.202202 -0.43541813 1 1 + 6700 23.154697 -10.329622 0.2217121 1 1 + 6800 22.523842 -9.8783418 0.14986428 1 1 + 6900 23.122939 -10.663183 -0.039039378 1 1 + 7000 24.608416 -10.970679 0.74360604 1 1 + 7100 24.166564 -11.487147 0.64387099 1 1 + 7200 23.686058 -10.715896 1.2925085 1 1 + 7300 21.736425 -10.352004 1.0764821 1 1 + 7400 21.756938 -10.074508 1.0701387 1 1 + 7500 22.323591 -11.203855 -0.36457356 1 1 + 7600 22.730259 -10.662609 0.73122128 1 1 + 7700 23.202667 -11.659299 0.7119523 1 1 + 7800 23.471274 -11.74546 0.84848437 1 1 + 7900 23.949693 -11.305441 1.1163795 1 1 + 8000 22.47431 -10.130036 -0.066154223 1 1 + 8100 21.305517 -9.523347 0.21062991 1 1 + 8200 22.14769 -10.939055 -0.33086967 1 1 + 8300 22.581082 -10.60462 0.56817072 1 1 + 8400 21.856655 -9.8759247 0.60046875 1 1 + 8500 22.971535 -10.126406 0.46814301 1 1 + 8600 21.888692 -10.223103 0.29953654 1 1 + 8700 21.93789 -9.7821619 0.51904139 1 1 + 8800 23.068366 -9.4753396 1.3557868 1 1 + 8900 21.011634 -9.5857411 -0.13494832 1 1 + 9000 23.266565 -10.310167 0.096937028 1 1 + 9100 24.112118 -11.204616 0.20521367 1 1 + 9200 24.11651 -11.994971 0.060396253 1 1 + 9300 22.453882 -11.015744 -0.33537139 1 1 + 9400 21.910618 -9.319849 0.74015472 1 1 + 9500 22.605739 -9.7058087 -0.054051974 1 1 + 9600 22.758713 -9.2000096 1.1199546 1 1 + 9700 22.547301 -11.348949 -0.84949978 1 1 + 9800 22.247969 -9.6757072 1.0696272 1 1 + 9900 22.906215 -11.062401 -0.54889231 1 1 + 10000 22.67397 -10.692979 0.57023228 1 1 +Loop time of 1.70238 on 1 procs for 10000 steps with 361 atoms + +Pair time (%) = 0.492921 (28.9548) +Bond time (%) = 0.2415 (14.1861) +Neigh time (%) = 0.832589 (48.9074) +Comm time (%) = 0.0141609 (0.831829) +Outpt time (%) = 0.00105119 (0.0617482) +Other time (%) = 0.120155 (7.05806) + +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: 2706 ave 2706 max 2706 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2706 +Ave neighs/atom = 7.49584 +Ave special neighs/atom = 5.61773 +Neighbor list builds = 4877 +Dangerous builds = 0 diff --git a/examples/balance/log.balance.bond.fast.21Jan15.linux.4 b/examples/balance/log.balance.bond.fast.21Jan15.linux.4 new file mode 100644 index 000000000..17e430969 --- /dev/null +++ b/examples/balance/log.balance.bond.fast.21Jan15.linux.4 @@ -0,0 +1,203 @@ +LAMMPS (20 Jan 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 +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 5.0 +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 200 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 +Memory usage per processor = 4.49417 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 8.6214674 1.3518006 1.0083102 + 500 37.155014 -24.097047 3.2656265 1.3296399 1.0193906 + 600 35.067719 -21.53529 2.3617122 1.3296399 1.0083102 + 700 36.797606 -22.272819 4.1085032 1.3739612 1.0083102 + 800 38.930342 -24.864401 4.7625466 1.3296399 1.0083102 + 900 38.730963 -25.045492 3.5573709 1.3961219 1.0193906 + 1000 38.984871 -26.014244 5.5553204 1.3074792 1.0083102 + 1100 35.866405 -24.460824 4.4136958 1.1745152 1.0304709 + 1200 31.856499 -21.327208 4.8683292 1.2299169 1.0083102 + 1300 30.644325 -20.323116 7.9280951 1.1412742 1.0193906 + 1400 31.741624 -21.112623 4.3143446 1.0969529 1.0083102 + 1500 27.833154 -16.776664 1.2660178 1.1301939 1.0193906 + 1600 26.34891 -15.593189 0.058681042 1.1191136 1.0193906 + 1700 24.885178 -14.001838 1.3274486 1.1080332 1.0193906 + 1800 26.427047 -14.569617 0.72975905 1.1301939 1.0304709 + 1900 25.381784 -13.64581 0.81944943 1.1301939 1.0193906 + 2000 25.723386 -13.333268 1.4334528 1.1301939 1.0193906 + 2100 26.606752 -13.0949 1.2989863 1.1634349 1.0083102 + 2200 26.509512 -13.387688 1.1167579 1.1523546 1.0193906 + 2300 25.639992 -13.179846 2.2501322 1.1745152 1.0083102 + 2400 26.150503 -13.491713 0.76868673 1.2188366 1.0083102 + 2500 25.972499 -12.063864 0.34516973 1.1412742 1.0083102 + 2600 25.486036 -12.940458 0.76199757 1.1412742 1.0193906 + 2700 26.230132 -13.652341 1.7338723 1.1745152 1.0304709 + 2800 25.772724 -14.463605 2.8585269 1.0969529 1.0083102 + 2900 25.103016 -13.919596 2.2930476 1.0083102 1.0193906 + 3000 24.01254 -12.717424 0.47774495 1.0304709 1.0193906 + 3100 20.736549 -10.890076 -0.98873052 1.1191136 1.0193906 + 3200 19.941553 -10.018251 -0.99096631 1.0969529 1.0083102 + 3300 21.873239 -10.239556 -0.3143815 1.0747922 1.0193906 + 3400 22.862231 -9.8339225 0.26144526 1.0858726 1.0083102 + 3500 25.147981 -10.880207 1.4798766 1.1080332 1.0193906 + 3600 25.180896 -11.622133 0.77173223 1.0747922 1.0083102 + 3700 23.556788 -11.299634 0.55954881 1.0858726 1.0083102 + 3800 22.493407 -10.659886 0.11815461 1.0747922 1.0083102 + 3900 21.039439 -10.814837 -1.1505917 1.0969529 1.0083102 + 4000 21.595234 -9.5907841 -0.18492957 1.0526316 1.0083102 + 4100 22.241581 -10.021155 -0.45382989 1.0526316 1.0193906 + 4200 22.580958 -9.424629 1.2640842 1.0858726 1.0083102 + 4300 23.254321 -10.231677 1.4385745 1.0747922 1.0083102 + 4400 22.155518 -10.378937 -0.25935415 1.0858726 1.0083102 + 4500 21.786702 -9.9697581 -0.38862549 1.1634349 1.0193906 + 4600 21.483407 -9.8450983 0.1027055 1.0858726 1.0083102 + 4700 22.049222 -10.118926 0.042422718 1.0747922 1.0083102 + 4800 22.278153 -10.189539 -0.16842442 1.1191136 1.0193906 + 4900 23.783566 -10.754126 0.25570457 1.0637119 1.0193906 + 5000 22.996999 -10.035746 2.0164077 1.0526316 1.0083102 + 5100 22.291983 -10.132069 -0.59577654 1.0858726 1.0083102 + 5200 21.988363 -9.4430094 0.59736801 1.1191136 1.0193906 + 5300 20.725686 -9.6416497 -0.23784458 1.0969529 1.0083102 + 5400 23.294636 -9.85156 0.86168288 1.0747922 1.0083102 + 5500 22.426116 -10.090518 0.43379868 1.0526316 1.0193906 + 5600 24.100731 -10.615051 0.21676601 1.1080332 1.0083102 + 5700 22.767374 -10.461632 0.50164522 1.0858726 1.0193906 + 5800 21.665039 -9.4705485 0.10158023 1.1080332 1.0193906 + 5900 23.754335 -9.8103385 0.82641206 1.0637119 1.0083102 + 6000 23.764263 -10.822225 0.0086706095 1.0637119 1.0193906 + 6100 23.061093 -10.66149 0.64615841 1.0858726 1.0193906 + 6200 23.231721 -11.326359 0.97854607 1.0526316 1.0193906 + 6300 22.063301 -10.866822 0.57761463 1.0304709 1.0083102 + 6400 21.893824 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-10.411191 0.24146571 1.0747922 1.0083102 + 8200 21.630901 -9.8179811 -0.53917965 1.0304709 1.0083102 + 8300 22.453992 -9.1084537 0.57116298 1.0747922 1.0083102 + 8400 22.199214 -9.4209101 0.070865332 1.1301939 1.0083102 + 8500 22.198633 -9.4525954 0.34217625 1.1191136 1.0083102 + 8600 23.984248 -11.161067 0.51361855 1.0637119 1.0083102 + 8700 24.263363 -11.839759 0.13644863 1.0747922 1.0193906 + 8800 23.289118 -9.8009851 0.91489484 1.0526316 1.0304709 + 8900 24.143641 -10.312225 0.081112692 1.0415512 1.0083102 + 9000 23.111923 -10.40996 -0.47374519 1.0637119 1.0083102 + 9100 21.863926 -10.475378 0.062392283 1.0747922 1.0193906 + 9200 23.441607 -10.205203 0.49831793 1.1412742 1.0193906 + 9300 22.795416 -10.01578 0.099598266 1.0193906 1.0083102 + 9400 23.540787 -10.811556 0.19109305 1.0747922 1.0193906 + 9500 22.438597 -10.140651 0.52944782 1.0304709 1.0193906 + 9600 23.513188 -10.956581 1.474452 1.0969529 1.0083102 + 9700 22.958673 -11.158105 -0.061358964 1.1523546 1.0193906 + 9800 22.989978 -10.461202 -0.11504011 1.0637119 1.0083102 + 9900 22.321529 -9.4743506 -0.46174667 1.0969529 1.0083102 + 10000 21.559071 -9.3390062 -0.24571278 1.0969529 1.0083102 +Loop time of 0.721486 on 4 procs for 10000 steps with 361 atoms + +Pair time (%) = 0.133076 (18.4448) +Bond time (%) = 0.0595608 (8.25529) +Neigh time (%) = 0.27641 (38.3112) +Comm time (%) = 0.142561 (19.7593) +Outpt time (%) = 0.0016793 (0.232756) +Other time (%) = 0.108199 (14.9967) + +Nlocal: 90.25 ave 91 max 89 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Nghost: 121.5 ave 131 max 107 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Neighs: 602.75 ave 680 max 538 min +Histogram: 1 0 0 1 1 0 0 0 0 1 + +Total # of neighbors = 2411 +Ave neighs/atom = 6.67867 +Ave special neighs/atom = 5.61773 +Neighbor list builds = 4865 +Dangerous builds = 0 diff --git a/examples/balance/log.balance.bond.slow.21Jan15.linux.1 b/examples/balance/log.balance.bond.slow.21Jan15.linux.1 new file mode 100644 index 000000000..340c1e041 --- /dev/null +++ b/examples/balance/log.balance.bond.slow.21Jan15.linux.1 @@ -0,0 +1,502 @@ +LAMMPS (20 Jan 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 + +# careful not to slam into wall too hard + +variable v index 0.3 +variable w index 0.08 + +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 0.3 $w 0 sum yes +velocity all set 0.3 0.08 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 + +create_bonds all all 1 1.0 1.5 +Added 1014 bonds, new total = 1014 + 6 = max # of 1-2 neighbors + 30 = max # of 1-3 neighbors + 180 = max # of 1-4 neighbors + 36 = 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 +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 200 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 40000 +Memory usage per processor = 6.31529 Mbytes +Step Temp E_pair Press 10[3] 10 + 0 0.57437856 0 0.26099453 1 1 + 100 0.29756515 0 0.10149401 1 1 + 200 0.35394813 0 0.075159099 1 1 + 300 0.39245849 0 0.033002384 1 1 + 400 0.34078347 0 -0.020825841 1 1 + 500 0.35201095 0 -0.062637506 1 1 + 600 0.34014717 0 -0.11122965 1 1 + 700 0.3323524 0 -0.11598015 1 1 + 800 0.35116047 0 -0.096162395 1 1 + 900 0.35695352 0 -0.01385176 1 1 + 1000 0.36986539 0 0.056772858 1 1 + 1100 0.34584644 0 0.084941323 1 1 + 1200 0.31921435 0 0.10545078 1 1 + 1300 0.32952819 0 0.124902 1 1 + 1400 0.34497365 0 0.12662081 1 1 + 1500 0.33429243 0 0.096230972 1 1 + 1600 0.33765387 0 0.025800542 1 1 + 1700 0.35134464 0 -0.04422593 1 1 + 1800 0.35003859 0 -0.096745576 1 1 + 1900 0.33839618 0 -0.095465943 1 1 + 2000 0.33732078 0 -0.094652802 1 1 + 2100 0.34552238 0 -0.076729261 1 1 + 2200 0.34893142 0 -0.036853228 1 1 + 2300 0.35379341 0 0.021124847 1 1 + 2400 0.34829744 0 0.09230184 1 1 + 2500 0.33038141 0 0.1399855 1 1 + 2600 0.30983019 0 0.12754742 1 1 + 2700 0.32992561 0 0.10485138 1 1 + 2800 0.34604747 0 0.066174138 1 1 + 2900 0.3444791 0 0.036590652 1 1 + 3000 0.34721342 0 -0.023793368 1 1 + 3100 0.33404314 0 -0.08374223 1 1 + 3200 0.33019355 0 -0.12715599 1 1 + 3300 0.33515177 0 -0.12217394 1 1 + 3400 0.33628481 0 -0.070877624 1 1 + 3500 0.34257038 0 -0.021612062 1 1 + 3600 0.32838009 0 0.030131228 1 1 + 3700 0.34462142 0 0.074586378 1 1 + 3800 0.30891825 0 0.10605673 1 1 + 3900 0.33847951 0 0.13956139 1 1 + 4000 0.32952079 0 0.12688129 1 1 + 4100 0.32646772 0 0.081089042 1 1 + 4200 0.35399503 0 0.013422873 1 1 + 4300 0.33154914 0 -0.050919508 1 1 + 4400 0.34113556 0 -0.083171 1 1 + 4500 0.32651708 0 -0.1063133 1 1 + 4600 0.34359609 0 -0.1076395 1 1 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1 + 37000 0.32965041 0 -0.020900951 1 1 + 37100 0.34653095 0 -0.013667977 1 1 + 37200 0.35019871 0 -0.0071740923 1 1 + 37300 0.34859745 0 0.02006041 1 1 + 37400 0.35739859 0 0.020892822 1 1 + 37500 0.34128859 0 0.041072111 1 1 + 37600 0.33781905 0 0.023376738 1 1 + 37700 0.32961874 0 0.030953741 1 1 + 37800 0.343987 0 0.029579795 1 1 + 37900 0.33610448 0 0.036836828 1 1 + 38000 0.32757228 0 0.020902031 1 1 + 38100 0.32735808 0 0.019544751 1 1 + 38200 0.35646953 0 0.044607528 1 1 + 38300 0.32509773 0 0.03610738 1 1 + 38400 0.32111741 0 0.034474043 1 1 + 38500 0.30590608 0 0.053461212 1 1 + 38600 0.32322402 0 0.053453832 1 1 + 38700 0.33843057 0 0.076264534 1 1 + 38800 0.31350741 0 0.064733869 1 1 + 38900 0.31943061 0 0.067836769 1 1 + 39000 0.33775583 0 0.0788316 1 1 + 39100 0.34256036 0 0.075874935 1 1 + 39200 0.33128527 0 0.071610976 1 1 + 39300 0.34519653 0 0.046257301 1 1 + 39400 0.34351844 0 0.052422917 1 1 + 39500 0.35716037 0 0.048916058 1 1 + 39600 0.34000737 0 0.016149089 1 1 + 39700 0.34587892 0 0.021619621 1 1 + 39800 0.34878036 0 0.0092881327 1 1 + 39900 0.35225411 0 -0.011341599 1 1 + 40000 0.36309266 0 0.0050869295 1 1 +Loop time of 1.97426 on 1 procs for 40000 steps with 361 atoms + +Pair time (%) = 0.0380814 (1.9289) +Bond time (%) = 0.963403 (48.7983) +Neigh time (%) = 0.514568 (26.0639) +Comm time (%) = 0.0160263 (0.811762) +Outpt time (%) = 0.00375032 (0.189961) +Other time (%) = 0.438426 (22.2072) + +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: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 31.0249 +Neighbor list builds = 3079 +Dangerous builds = 0 diff --git a/examples/balance/log.balance.bond.slow.21Jan15.linux.4 b/examples/balance/log.balance.bond.slow.21Jan15.linux.4 new file mode 100644 index 000000000..974e07abc --- /dev/null +++ b/examples/balance/log.balance.bond.slow.21Jan15.linux.4 @@ -0,0 +1,502 @@ +LAMMPS (20 Jan 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 + +# careful not to slam into wall too hard + +variable v index 0.3 +variable w index 0.08 + +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 0.3 $w 0 sum yes +velocity all set 0.3 0.08 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 + +create_bonds all all 1 1.0 1.5 +Added 1014 bonds, new total = 1014 + 6 = max # of 1-2 neighbors + 30 = max # of 1-3 neighbors + 180 = max # of 1-4 neighbors + 36 = 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 +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 200 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 40000 +Memory usage per processor = 6.41878 Mbytes +Step Temp E_pair Press 10[3] 10 + 0 0.57437856 0 0.26099453 3.2354571 1.0526316 + 100 0.29756515 0 0.10149401 1.0193906 1.0083102 + 200 0.35394813 0 0.075159099 1.0304709 1.0083102 + 300 0.39245849 0 0.033002384 1.0304709 1.0193906 + 400 0.34078347 0 -0.020825841 1.0304709 1.0083102 + 500 0.35201095 0 -0.062637506 1.0193906 1.0083102 + 600 0.34014717 0 -0.11122965 1.0415512 1.0083102 + 700 0.3323524 0 -0.11598015 1.0193906 1.0083102 + 800 0.35116047 0 -0.096162395 1.0083102 1.0193906 + 900 0.35695352 0 -0.01385176 1.0526316 1.0193906 + 1000 0.36986539 0 0.056772858 1.0083102 1.0083102 + 1100 0.34584644 0 0.084941323 1.0193906 1.0083102 + 1200 0.31921435 0 0.10545078 1.0415512 1.0193906 + 1300 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35300 0.33275353 0 0.020491246 1.0193906 1.0193906 + 35400 0.33618763 0 0.014678874 1.0083102 1.0083102 + 35500 0.32352282 0 -0.018568683 1.0193906 1.0193906 + 35600 0.32617903 0 -0.012796912 1.0193906 1.0193906 + 35700 0.32378048 0 -0.021318585 1.0193906 1.0083102 + 35800 0.3371086 0 -0.0023678632 1.0193906 1.0193906 + 35900 0.33818476 0 0.011197742 1.0193906 1.0083102 + 36000 0.35142144 0 0.022520935 1.0083102 1.0193906 + 36100 0.35147297 0 0.020277852 1.0193906 1.0083102 + 36200 0.33489465 0 0.014564878 1.0415512 1.0083102 + 36300 0.33841515 0 0.036439962 1.0193906 1.0193906 + 36400 0.32301096 0 0.019966746 1.0304709 1.0083102 + 36500 0.35612028 0 0.036509556 1.0083102 1.0083102 + 36600 0.33841597 0 -0.0042180605 1.0193906 1.0193906 + 36700 0.34477654 0 -0.0052770853 1.0193906 1.0193906 + 36800 0.33804317 0 -0.013751733 1.0083102 1.0083102 + 36900 0.35003816 0 -0.0021184393 1.0083102 1.0193906 + 37000 0.32965041 0 -0.020900951 1.0193906 1.0083102 + 37100 0.34653095 0 -0.013667977 1.0193906 1.0083102 + 37200 0.35019871 0 -0.0071740923 1.0083102 1.0193906 + 37300 0.34859745 0 0.02006041 1.0304709 1.0083102 + 37400 0.35739859 0 0.020892822 1.0193906 1.0083102 + 37500 0.34128859 0 0.041072111 1.0193906 1.0193906 + 37600 0.33781905 0 0.023376738 1.0193906 1.0083102 + 37700 0.32961874 0 0.030953741 1.0193906 1.0083102 + 37800 0.343987 0 0.029579795 1.0083102 1.0083102 + 37900 0.33610448 0 0.036836828 1.0415512 1.0304709 + 38000 0.32757228 0 0.020902031 1.0193906 1.0193906 + 38100 0.32735808 0 0.019544751 1.0193906 1.0083102 + 38200 0.35646953 0 0.044607528 1.0083102 1.0193906 + 38300 0.32509773 0 0.03610738 1.0193906 1.0083102 + 38400 0.32111741 0 0.034474043 1.0193906 1.0193906 + 38500 0.30590608 0 0.053461212 1.0304709 1.0083102 + 38600 0.32322402 0 0.053453832 1.0193906 1.0304709 + 38700 0.33843057 0 0.076264534 1.0083102 1.0193906 + 38800 0.31350741 0 0.064733869 1.0415512 1.0083102 + 38900 0.31943061 0 0.067836769 1.0304709 1.0193906 + 39000 0.33775583 0 0.0788316 1.0193906 1.0193906 + 39100 0.34256036 0 0.075874935 1.0083102 1.0193906 + 39200 0.33128527 0 0.071610976 1.0193906 1.0083102 + 39300 0.34519653 0 0.046257301 1.0193906 1.0083102 + 39400 0.34351844 0 0.052422917 1.0304709 1.0304709 + 39500 0.35716037 0 0.048916058 1.0304709 1.0083102 + 39600 0.34000737 0 0.016149089 1.0304709 1.0083102 + 39700 0.34587892 0 0.021619621 1.0526316 1.0083102 + 39800 0.34878036 0 0.0092881327 1.0083102 1.0193906 + 39900 0.35225411 0 -0.011341599 1.0083102 1.0083102 + 40000 0.36309266 0 0.0050869295 1.0304709 1.0083102 +Loop time of 1.09412 on 4 procs for 40000 steps with 361 atoms + +Pair time (%) = 0.0126024 (1.15184) +Bond time (%) = 0.234326 (21.417) +Neigh time (%) = 0.165015 (15.082) +Comm time (%) = 0.324642 (29.6716) +Outpt time (%) = 0.0075146 (0.686818) +Other time (%) = 0.350016 (31.9908) + +Nlocal: 90.25 ave 91 max 89 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Nghost: 59.25 ave 61 max 56 min +Histogram: 1 0 0 0 0 0 0 0 2 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 31.0249 +Neighbor list builds = 3079 +Dangerous builds = 0