Commit 493873fb authored by Steve Plimpton's avatar Steve Plimpton
Browse files

clean up doc src

parent 02bfa898
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+225 −0
Original line number Diff line number Diff line
LAMMPS (26 Sep 2016)
LAMMPS (5 Oct 2016)
# 2d circle of particles inside a box with LJ walls

variable        b index 0
@@ -69,7 +69,7 @@ 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
comm_modify     cutoff 10.0   # because bonds stretch a long ways
fix             10 all balance 50 0.9 rcb

#compute         1 all property/atom proc
@@ -89,9 +89,9 @@ Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 7.5
  ghost atom cutoff = 10
  binsize = 1.4 -> bins = 42 29 1
Memory usage per processor = 4.49421 Mbytes
Memory usage per processor = 4.49479 Mbytes
Step Temp E_pair Press f_10[3] f_10 
       0    25.701528   -2.2032569    3.1039469    3.2354571    1.0526316 
     100    27.623422    -6.228166    2.6542136    1.2631579    1.0083102 
@@ -99,127 +99,127 @@ Step Temp E_pair Press f_10[3] f_10
     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     3.299538    1.3296399    1.0083102 
     800     39.54394   -25.667546    4.3058382    1.3961219    1.0083102 
     900    37.868974   -24.379807    5.3176538    1.3518006    1.0083102 
    1000    36.721328   -23.341363    5.8700266    1.3407202    1.0083102 
    1100    35.646239     -23.3255    3.3762843    1.1855956    1.0083102 
    1200    31.452912   -20.792985    5.4901357    1.1966759    1.0083102 
    1300    32.276549   -21.245929    6.4153084    1.2077562    1.0193906 
    1400    29.452751   -20.724401     2.174752    1.1855956    1.0083102 
    1500    28.014757   -18.893532    1.7482766    1.1634349    1.0083102 
    1600    26.222645    -16.78953   0.93944237    1.1966759    1.0304709 
    1700    25.711888   -15.792639   0.20021405    1.0969529    1.0083102 
    1800    24.412639   -13.217606    0.7091708    1.1966759    1.0083102 
    1900    25.644324   -13.020594    1.3661224    1.1412742    1.0083102 
    2000    24.556667   -13.580087   0.80121134    1.0637119    1.0083102 
    2100     25.23657   -13.560862    1.2349706    1.1191136    1.0193906 
    2200    26.456985   -13.804729      1.27046    1.1412742    1.0193906 
    2300    26.416685   -13.212452    1.4096744    1.1412742    1.0083102 
    2400    25.472914   -12.472527    1.5408641    1.1412742    1.0083102 
    2500    25.216305   -12.597474   0.84328282    1.1412742    1.0083102 
    2600    24.107024   -12.455199    1.5587978    1.2409972    1.0193906 
    2700    26.840175   -15.533209    1.2944973    1.1745152    1.0083102 
    2800    26.149759    -14.83948    4.0371126    1.0747922    1.0083102 
    2900    24.651151   -14.934342    2.7634302    1.0747922    1.0193906 
    3000    21.873123   -13.366381  -0.18605935    1.1301939    1.0083102 
    3100    19.974658   -10.620844  -0.16366371    1.0637119    1.0193906 
    3200    20.926558   -10.336663  -0.73116364    1.1080332    1.0083102 
    3300    20.473772   -10.588752  -0.66017168    1.0858726    1.0304709 
    3400    22.476649    -11.87982    1.0141731    1.0747922    1.0083102 
    3500     24.02361   -12.532787    1.4116935    1.1191136    1.0083102 
    3600    22.922792   -12.328391  -0.27783338    1.0969529    1.0083102 
    3700    21.772971   -10.716922   0.95739835    1.1523546    1.0083102 
    3800    21.597174   -10.839031   0.67958603    1.1191136    1.0193906 
    3900    21.883448   -11.258422  -0.40592732    1.0637119    1.0193906 
    4000    22.815486   -10.891868    1.6123322    1.1301939    1.0193906 
    4100    23.276599   -11.400134   0.65653972    1.0415512    1.0193906 
    4200    22.543441   -11.530245  0.074132899    1.1523546    1.0193906 
    4300    22.863379   -10.809451   0.27552824    1.1412742    1.0193906 
    4400    22.475073   -11.125735    1.7708547    1.1191136    1.0193906 
    4500    23.500125   -11.680919   0.91347563    1.0858726    1.0083102 
    4600      21.1812   -11.767353  0.095659263    1.1191136    1.0193906 
    4700    22.950759   -12.108158  0.083009642    1.1966759    1.0083102 
    4800     22.12306   -11.455893   0.47932308    1.1080332    1.0083102 
    4900    23.297573   -11.823246   0.93733479    1.0969529    1.0083102 
    5000     22.98743   -12.014836   0.36186604    1.1080332    1.0083102 
    5100    23.081456    -11.54226   0.73473004    1.0747922    1.0193906 
    5200    20.980311   -11.493036  -0.71555187    1.0637119    1.0193906 
    5300    21.468406    -11.18497   0.54579843    1.0304709    1.0193906 
    5400     22.75839   -10.856825   0.94407228    1.1191136    1.0083102 
    5500    22.705652   -12.112469    0.4753399    1.1412742    1.0083102 
    5600    22.391177   -12.530712    1.0180383    1.1412742    1.0083102 
    5700    21.832834   -11.368512   0.88281166    1.0415512    1.0083102 
    5800    22.850002   -11.948876  -0.46874747    1.0747922    1.0083102 
    5900    21.135991   -12.358431  -0.48932559    1.0526316    1.0193906 
    6000    22.071115   -11.433484   0.49653696    1.0747922    1.0304709 
    6100     21.91427   -11.458553 -0.030708226    1.0637119    1.0193906 
    6200    24.173206   -13.110269  -0.13661363    1.1412742    1.0083102 
    6300    22.204413   -11.373556    1.6254012    1.0747922    1.0304709 
    6400    23.259022   -11.634614    1.4472592    1.1412742    1.0193906 
    6500    22.185287   -11.606998   0.66488201    1.0415512    1.0083102 
    6600    21.329653   -10.989853   0.31700842    1.1301939    1.0083102 
    6700    21.903749   -10.335477    1.3749575    1.0637119    1.0083102 
    6800    21.188714   -10.545014    1.3448408    1.0415512    1.0083102 
    6900    22.683005   -11.254371    0.5048545    1.1523546    1.0193906 
    7000    21.224439   -9.7325551   0.71666112    1.0637119    1.0083102 
    7100    21.712624   -10.594397    0.3657261    1.0858726    1.0193906 
    7200    22.115857   -10.479237   0.95528164    1.0969529    1.0193906 
    7300    22.075732      -11.255  -0.35340754    1.0526316    1.0193906 
    7400    21.659767   -10.238454 -0.063639729    1.1523546    1.0083102 
    7500    21.966354   -10.654264   0.36298903    1.0747922    1.0083102 
    7600    21.541195   -11.151416   0.96453416    1.1080332    1.0193906 
    7700    23.517228   -12.266781   0.49603585    1.1523546    1.0193906 
    7800    21.665911   -11.832323   0.47104209    1.1080332    1.0083102 
    7900    23.469372   -12.358423    -0.757413    1.0747922    1.0193906 
    8000    21.699467   -11.462824  -0.73009236    1.0415512    1.0083102 
    8100    21.583783    -10.21474   0.98837038    1.0969529    1.0193906 
    8200    21.804998   -10.916922  -0.53268178    1.0858726    1.0083102 
    8300    21.291145   -10.875356   0.81277146    1.0858726    1.0193906 
    8400    21.939964   -10.726547   0.95830844    1.0415512    1.0193906 
    8500    23.600157   -11.041255  -0.14583876    1.0747922    1.0083102 
    8600     22.37787   -10.946852    1.0360646    1.0415512    1.0083102 
    8700    23.591205   -11.524803    1.1877377    1.0526316    1.0304709 
    8800    22.567007     -11.4629    0.4360461    1.0526316    1.0083102 
    8900     22.11289   -11.772849 -0.019132631    1.0304709    1.0193906 
    9000    22.814946   -11.705633   0.59029789    1.0747922    1.0083102 
    9100     22.58487   -11.431283    0.9884223    1.1634349    1.0083102 
    9200    23.283939   -11.825534   0.68358625    1.0637119    1.0083102 
    9300    23.292444   -11.365494   0.78631005    1.0526316    1.0083102 
    9400    21.748634    -10.16176   0.59185916    1.0969529    1.0083102 
    9500    21.644797    -10.00944    1.1450108    1.0637119    1.0304709 
    9600     23.01957   -10.683211    1.5735291    1.0637119    1.0193906 
    9700    21.207989   -10.344668   0.34401867    1.0969529    1.0083102 
    9800    22.035363   -10.849581  -0.14118639    1.0304709    1.0083102 
    9900    21.839653   -10.008407   0.96570633    1.0526316    1.0193906 
   10000    22.845561   -10.238723   0.74236932    1.0858726    1.0083102 
Loop time of 0.812716 on 4 procs for 10000 steps with 361 atoms

Performance: 5315508.362 tau/day, 12304.418 timesteps/s
98.9% CPU use with 4 MPI tasks x no OpenMP threads
     600     35.05989   -21.524279    2.3728488    1.3296399    1.0083102 
     700    36.705654   -21.984526    3.2984899    1.3296399    1.0083102 
     800    39.631254   -25.783472    4.1595658    1.3961219    1.0083102 
     900    38.122407   -24.836728    5.3619155    1.3628809    1.0083102 
    1000    38.369965   -25.098561    4.5613077    1.3074792    1.0083102 
    1100    36.448264   -25.295817    4.0134469    1.1966759    1.0193906 
    1200    33.216313   -21.813423      4.48954    1.1634349    1.0304709 
    1300    30.361077   -20.323335    4.8079549    1.0637119    1.0083102 
    1400    29.368132   -18.532543    3.8449914    1.1191136    1.0083102 
    1500    27.699395   -15.990271    2.1565226    1.1523546    1.0304709 
    1600    25.304973   -14.626675   0.91025038    1.1301939    1.0083102 
    1700    26.335273   -14.499134    1.2878263    1.1855956    1.0083102 
    1800    25.755278   -13.121269   0.78425366    1.1745152    1.0193906 
    1900    25.454743   -13.903724  -0.16644734    1.1080332    1.0083102 
    2000     25.54829   -13.271068    1.9214248    1.0969529    1.0083102 
    2100    26.663083   -13.423796    1.9699997    1.1080332    1.0083102 
    2200    27.707332   -13.759474    1.5528121    1.1412742    1.0304709 
    2300    26.649636   -14.246313   0.91466777    1.1412742    1.0193906 
    2400     25.92802    -13.16271    1.0298936    1.1301939    1.0193906 
    2500    24.992275   -12.299161    1.3078979    1.1301939    1.0083102 
    2600    26.235185   -13.363142    2.0756764    1.2188366    1.0083102 
    2700    27.235116    -15.57943    2.1120604    1.1745152    1.0083102 
    2800    25.313585   -14.352196    2.1442169    1.0637119    1.0083102 
    2900    23.472278   -13.686216   0.69404738    1.0637119    1.0193906 
    3000     21.02552   -11.646464   0.56287643    1.0747922    1.0083102 
    3100    20.746946   -10.721207  -0.67351842    1.0858726    1.0193906 
    3200    20.330655   -10.307715  -0.30221601    1.0637119    1.0083102 
    3300     22.84995   -11.104879 0.0039310975    1.1191136    1.0083102 
    3400     23.23878   -11.827018   0.80792932    1.1301939    1.0193906 
    3500    25.262491   -12.191616   0.83249221    1.0747922    1.0193906 
    3600     25.08542    -13.10456    1.3164581    1.0969529    1.0193906 
    3700    22.649046   -11.300822   0.20123604    1.0526316    1.0193906 
    3800    20.516849   -9.7738907  -0.45160364    1.0637119    1.0083102 
    3900    20.227823   -9.8156456   -1.4386994    1.0637119    1.0083102 
    4000    21.511004   -9.6074826   0.83933362    1.1080332    1.0083102 
    4100    24.569081   -12.671563   0.60105671    1.0858726    1.0193906 
    4200    24.739215   -11.654269   0.66172409    1.0969529    1.0083102 
    4300    22.433043   -10.921392    1.2813391    1.1634349    1.0083102 
    4400    22.520504    -10.59901   0.10799908    1.0193906    1.0083102 
    4500    21.799185   -9.5801426  0.057062661    1.1191136    1.0193906 
    4600    22.537171   -9.9647087  -0.70915155    1.1412742    1.0083102 
    4700    22.380783   -10.974234  -0.73703011    1.0858726    1.0083102 
    4800    23.991602   -11.171402    1.3314176    1.0415512    1.0193906 
    4900    23.077116   -12.281132   0.73818416    1.0858726    1.0083102 
    5000    23.180253   -11.702364   0.84176858    1.1080332    1.0193906 
    5100    21.079712   -11.204743   0.50038687    1.0747922    1.0083102 
    5200    21.348945   -10.802581  -0.28651467    1.1634349    1.0193906 
    5300    21.332913   -10.352697   0.46738209    1.0858726    1.0193906 
    5400    22.283885   -10.635637  -0.31446485    1.0415512    1.0083102 
    5500    21.404737   -9.7733531   0.61106958    1.0858726    1.0193906 
    5600    23.013417   -10.291315    1.0562031    1.0969529    1.0083102 
    5700    22.087964   -10.931365  0.071180576    1.0415512    1.0193906 
    5800    24.011278   -11.080032    1.3901123    1.0637119    1.0193906 
    5900    22.320482   -10.616071   0.57726663    1.1412742    1.0193906 
    6000    23.348377   -12.116776   0.59306932    1.1191136    1.0193906 
    6100     22.20822   -11.545749  0.035299394    1.0747922    1.0193906 
    6200    22.810467   -10.598645    0.3296656    1.0415512    1.0083102 
    6300    21.398957   -10.058479   0.66795602    1.0415512    1.0193906 
    6400    21.945005   -10.358622   -1.0094405    1.0415512    1.0083102 
    6500    22.906408   -10.767788    1.0948374    1.0858726    1.0083102 
    6600    23.326617   -11.264481   0.82773039    1.0747922    1.0083102 
    6700    22.491386    -10.27014  0.043938534    1.0526316    1.0193906 
    6800    22.294374   -10.664685  0.048726237    1.1191136    1.0083102 
    6900    22.221286   -10.697394    1.0354647    1.0415512    1.0193906 
    7000    21.693738   -10.009277   0.64426437    1.0858726    1.0083102 
    7100    22.775615   -11.372061  0.069159076    1.1191136    1.0193906 
    7200    22.274683   -11.583382  -0.35907789    1.0858726    1.0193906 
    7300    21.410706   -11.005479  -0.66394825    1.1080332    1.0083102 
    7400    21.910735   -9.9354265   0.78899083    1.0526316    1.0083102 
    7500    21.526738   -9.7787506  -0.38232161    1.0415512    1.0083102 
    7600    21.833898   -10.289457  0.058939882    1.0747922    1.0193906 
    7700    21.606736   -9.6807332   0.50127515    1.0526316    1.0083102 
    7800    22.294657   -10.790285    0.8685065    1.0637119    1.0083102 
    7900    23.269713   -11.375434   0.84634431    1.0969529    1.0304709 
    8000    22.865151   -10.960251    1.0270422    1.0526316    1.0304709 
    8100    21.656008   -10.504825    1.2228537    1.0304709    1.0193906 
    8200    24.494122   -12.282009   0.16316531    1.0526316    1.0193906 
    8300    22.974267   -11.287149 -0.035076799    1.0747922    1.0193906 
    8400    21.052237   -11.243181 -0.099450689    1.0747922    1.0193906 
    8500    22.661383   -11.090107  -0.22913242    1.0969529    1.0193906 
    8600    21.403272   -9.5267458  -0.28047198    1.0637119    1.0193906 
    8700    22.786699   -10.403836   0.40752047    1.0415512    1.0193906 
    8800    24.504694   -10.706052    1.1870205    1.0969529    1.0193906 
    8900     23.22256   -11.182967   0.64166445    1.0747922    1.0304709 
    9000    23.734203   -10.422277    1.3143506    1.1191136    1.0304709 
    9100    23.517258   -11.247418  -0.13540081    1.0193906    1.0193906 
    9200    23.128204   -9.9181617    1.0928284    1.1412742    1.0083102 
    9300    23.281107   -10.523942  0.011923998    1.0969529    1.0193906 
    9400    21.800282   -10.359413  -0.62145559    1.1412742    1.0193906 
    9500    24.910955   -11.786562    1.6227559    1.1301939    1.0193906 
    9600    24.331432   -11.802048   0.62882542    1.1191136    1.0083102 
    9700    22.340782   -10.531555   0.29842716    1.0415512    1.0193906 
    9800    22.371239   -10.384104   0.34253854    1.0415512    1.0083102 
    9900    22.289367   -9.9488634   0.29499176    1.1412742    1.0083102 
   10000    22.518865   -10.279548  -0.48356734    1.1745152    1.0083102 
Loop time of 0.879172 on 4 procs for 10000 steps with 361 atoms

Performance: 4913715.115 tau/day, 11374.341 timesteps/s
99.2% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.12434    | 0.13482    | 0.14506    |   2.5 | 16.59
Bond    | 0.053339   | 0.058165   | 0.062916   |   1.9 |  7.16
Neigh   | 0.28554    | 0.29233    | 0.29933    |   0.9 | 35.97
Comm    | 0.16602    | 0.19226    | 0.21833    |   4.3 | 23.66
Output  | 0.0017536  | 0.0019155  | 0.0022504  |   0.4 |  0.24
Modify  | 0.040126   | 0.040341   | 0.04054    |   0.1 |  4.96
Other   |            | 0.09288    |            |       | 11.43
Pair    | 0.11586    | 0.13009    | 0.14055    |   2.7 | 14.80
Bond    | 0.054003   | 0.058475   | 0.063238   |   1.8 |  6.65
Neigh   | 0.2865     | 0.29554    | 0.3049     |   1.2 | 33.62
Comm    | 0.20988    | 0.24193    | 0.27748    |   4.9 | 27.52
Output  | 0.0021532  | 0.0023131  | 0.00266    |   0.4 |  0.26
Modify  | 0.043945   | 0.045592   | 0.047122   |   0.6 |  5.19
Other   |            | 0.1052     |            |       | 11.97

Nlocal:    90.25 ave 91 max 90 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    198.25 ave 206 max 191 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Neighs:    667.75 ave 751 max 627 min
Histogram: 2 0 1 0 0 0 0 0 0 1
Nghost:    250.25 ave 257 max 247 min
Histogram: 1 1 1 0 0 0 0 0 0 1
Neighs:    624.75 ave 739 max 519 min
Histogram: 1 0 0 1 0 0 1 0 0 1

Total # of neighbors = 2671
Ave neighs/atom = 7.39889
Total # of neighbors = 2499
Ave neighs/atom = 6.92244
Ave special neighs/atom = 5.61773
Neighbor list builds = 4832
Neighbor list builds = 4881
Dangerous builds = 0
Total wall time: 0:00:00
+49 −49
Original line number Diff line number Diff line
LAMMPS (26 Sep 2016)
LAMMPS (5 Oct 2016)
# 3d Lennard-Jones melt

units		lj
@@ -42,7 +42,7 @@ Neighbor list info ...
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65 -> bins = 7 7 7
  rebalancing time: 0.000447989 seconds
  rebalancing time: 0.000463963 seconds
  iteration count = 2
  time weight factor: 1
  initial/final max load/proc = 1200 1200
@@ -71,20 +71,20 @@ Step Temp E_pair E_mol TotEng Press
     150   0.53646658   -6.2527206            0   -5.4482219   -1.9689568 
     200   0.54551611   -6.2656326            0   -5.4475631   -2.0042104 
     250   0.54677719   -6.2671162            0   -5.4471555   -2.0015995 
Loop time of 1.42972 on 4 procs for 250 steps with 4000 atoms
Loop time of 1.40211 on 4 procs for 250 steps with 4000 atoms

Performance: 75539.346 tau/day, 174.860 timesteps/s
Performance: 77026.670 tau/day, 178.302 timesteps/s
98.9% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.34009    | 0.65732    | 1.1925     |  42.3 | 45.98
Neigh   | 0.1324     | 0.17067    | 0.19962    |   6.6 | 11.94
Comm    | 0.03502    | 0.5933     | 0.88766    |  45.1 | 41.50
Output  | 0.0001173  | 0.00012749 | 0.00013947 |   0.1 |  0.01
Modify  | 0.0024164  | 0.0032778  | 0.0040991  |   1.0 |  0.23
Other   |            | 0.00502    |            |       |  0.35
Pair    | 0.35738    | 0.65181    | 1.1696     |  41.3 | 46.49
Neigh   | 0.13196    | 0.17021    | 0.20914    |   7.5 | 12.14
Comm    | 0.034142   | 0.57176    | 0.88483    |  44.5 | 40.78
Output  | 0.0001142  | 0.0001266  | 0.00014806 |   0.1 |  0.01
Modify  | 0.0023732  | 0.0032824  | 0.0044029  |   1.3 |  0.23
Other   |            | 0.004928   |            |       |  0.35

Nlocal:    1000 ave 1263 max 712 min
Histogram: 1 0 0 0 1 0 1 0 0 1
@@ -98,16 +98,16 @@ Ave neighs/atom = 149.325
Neighbor list builds = 23
Dangerous builds = 0
balance		1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
  rebalancing time: 0.000354052 seconds
  iteration count = 4
  rebalancing time: 0.000343084 seconds
  iteration count = 5
  time weight factor: 1
  initial/final max load/proc = 1673.83 1097.18
  initial/final imbalance factor = 1.67383 1.09718
  x cuts: 0 0.296875 0.453125 0.605469 1
  initial/final max load/proc = 1.35965 0.878579
  initial/final imbalance factor = 1.65405 1.06882
  x cuts: 0 0.304688 0.460938 0.634766 1
  y cuts: 0 1
  z cuts: 0 1
run		250
Memory usage per processor = 2.7999 Mbytes
Memory usage per processor = 2.78273 Mbytes
Step Temp E_pair E_mol TotEng Press 
     250   0.54677719   -6.2671162            0   -5.4471555   -2.0015995 
     300    0.5477618   -6.2678071            0   -5.4463698    -1.997842 
@@ -115,39 +115,39 @@ Step Temp E_pair E_mol TotEng Press
     400   0.53241503   -6.2453665            0   -5.4469436    -1.878594 
     450    0.5439158      -6.2623            0   -5.4466302   -1.9744161 
     500   0.55526241   -6.2793396            0   -5.4466542   -2.0595015 
Loop time of 1.10579 on 4 procs for 250 steps with 4000 atoms
Loop time of 1.06588 on 4 procs for 250 steps with 4000 atoms

Performance: 97667.971 tau/day, 226.083 timesteps/s
99.2% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 101324.291 tau/day, 234.547 timesteps/s
99.5% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.47383    | 0.65917    | 0.86391    |  21.2 | 59.61
Neigh   | 0.12071    | 0.17144    | 0.23972    |  11.6 | 15.50
Comm    | 0.10061    | 0.26652    | 0.39924    |  24.8 | 24.10
Output  | 0.00012779 | 0.00014991 | 0.00018096 |   0.2 |  0.01
Modify  | 0.0021801  | 0.0032307  | 0.0047314  |   1.8 |  0.29
Other   |            | 0.005272   |            |       |  0.48

Nlocal:    1000 ave 1479 max 635 min
Histogram: 1 1 0 0 0 0 1 0 0 1
Nghost:    8759.5 ave 9918 max 7969 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs:    149356 ave 195930 max 110209 min
Pair    | 0.45977    | 0.64931    | 0.82184    |  17.0 | 60.92
Neigh   | 0.11586    | 0.17099    | 0.23942    |  12.5 | 16.04
Comm    | 0.10905    | 0.23692    | 0.35707    |  18.4 | 22.23
Output  | 0.00011897 | 0.00014734 | 0.00017262 |   0.2 |  0.01
Modify  | 0.0020723  | 0.0032738  | 0.0047829  |   2.0 |  0.31
Other   |            | 0.005239   |            |       |  0.49

Nlocal:    1000 ave 1435 max 639 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost:    8679.75 ave 9430 max 7994 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Neighs:    149356 ave 184268 max 102258 min
Histogram: 1 0 0 0 1 0 0 0 1 1

Total # of neighbors = 597424
Ave neighs/atom = 149.356
Neighbor list builds = 24
Dangerous builds = 0
balance		1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
  rebalancing time: 0.000221968 seconds
  rebalancing time: 0.000194073 seconds
  iteration count = 4
  time weight factor: 1
  initial/final max load/proc = 1200.06 1176.79
  initial/final imbalance factor = 1.20006 1.17679
  x cuts: 0 0.306641 0.443359 0.595947 1
  initial/final max load/proc = 0.948736 0.898491
  initial/final imbalance factor = 1.15657 1.09532
  x cuts: 0 0.314453 0.451172 0.602173 1
  y cuts: 0 1
  z cuts: 0 1
run 		250
@@ -159,27 +159,27 @@ Step Temp E_pair E_mol TotEng Press
     650   0.54526651    -6.265098            0   -5.4474027   -2.0303672 
     700   0.54369381    -6.263201            0   -5.4478642   -1.9921967 
     750   0.54452777   -6.2640839            0   -5.4474964   -1.9658675 
Loop time of 1.10659 on 4 procs for 250 steps with 4000 atoms
Loop time of 1.02789 on 4 procs for 250 steps with 4000 atoms

Performance: 97597.325 tau/day, 225.920 timesteps/s
99.5% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 105069.856 tau/day, 243.217 timesteps/s
99.6% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.59596    | 0.67205    | 0.81576    |  10.9 | 60.73
Neigh   | 0.098      | 0.18193    | 0.2707     |  16.7 | 16.44
Comm    | 0.15524    | 0.24375    | 0.40352    |  19.4 | 22.03
Output  | 0.00013709 | 0.00017041 | 0.00020695 |   0.2 |  0.02
Modify  | 0.0016487  | 0.0032793  | 0.0050011  |   2.4 |  0.30
Other   |            | 0.005414   |            |       |  0.49

Nlocal:    1000 ave 1580 max 493 min
Pair    | 0.51012    | 0.64726    | 0.75553    |  11.2 | 62.97
Neigh   | 0.10374    | 0.17664    | 0.25597    |  15.7 | 17.19
Comm    | 0.10147    | 0.19583    | 0.28425    |  16.9 | 19.05
Output  | 0.00011802 | 0.000139   | 0.00015593 |   0.1 |  0.01
Modify  | 0.0017936  | 0.0032012  | 0.0047436  |   2.3 |  0.31
Other   |            | 0.004817   |            |       |  0.47

Nlocal:    1000 ave 1518 max 524 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Nghost:    8736.5 ave 9808 max 8009 min
Nghost:    8714.5 ave 9870 max 7980 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs:    149124 ave 178715 max 132100 min
Histogram: 2 0 0 1 0 0 0 0 0 1
Neighs:    149124 ave 173877 max 119242 min
Histogram: 1 0 0 1 0 0 0 1 0 1

Total # of neighbors = 596497
Ave neighs/atom = 149.124
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