Commit b1922ae7 authored by sjplimp's avatar sjplimp
Browse files 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14609 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent 77fe3db0

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

deleted100644 → 0
+0 −211
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

deleted100644 → 0
+0 −211
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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examples/balance/log.15May15.balance.bond.slow.g++.4

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