diff --git a/doc/src/balance.txt b/doc/src/balance.txt index eb2e537148..48293b6497 100644 --- a/doc/src/balance.txt +++ b/doc/src/balance.txt @@ -65,8 +65,8 @@ balance 1.0 shift x 20 1.0 out tmp.balance :pre [Description:] This command adjusts the size and shape of processor sub-domains -within the simulation box, to attempt to balance the number of -particles and thus indirectly the computational cost (load) more +within the simulation box, to attempt to balance the number of atoms +or particles and thus indirectly the computational cost (load) more evenly across processors. The load balancing is "static" in the sense that this command performs the balancing once, before or between simulations. The processor sub-domains will then remain static during @@ -76,7 +76,7 @@ sub-domain sizes and shapes on-the-fly during a "run"_run.html. Load-balancing is typically most useful if the particles in the simulation box have a spatially-varying density distribution or when -the computational cost varies signficantly between different atoms or +the computational cost varies signficantly between different particles. E.g. a model of a vapor/liquid interface, or a solid with an irregular-shaped geometry containing void regions, or "hybrid pair style simulations"_pair_hybrid.html which combine pair styles with @@ -88,11 +88,12 @@ effort varies significantly. This can lead to poor performance when the simulation is run in parallel. The balancing can be performed with or without per-particle weighting. -Without any particle weighting, the balancing attempts to assign an -equal number of particles to each processor. With weighting, the -balancing attempts to assign an equal weight to each processor, which -typically means a different number of atoms per processor. Details on -the various weighting options are "given below."_#weighted_balance +With no weighting, the balancing attempts to assign an equal number of +particles to each processor. With weighting, the balancing attempts +to assign an equal aggregate computational weight to each processor, +which typically inducces a diffrent number of atoms assigned to each +processor. Details on the various weighting options and examples for +how they can be used are "given below"_#weighted_balance. Note that the "processors"_processors.html command allows some control over how the box volume is split across processors. Specifically, for @@ -307,96 +308,111 @@ particles in that sub-box. :line -This sub-section describes how to perform weighted load balancing via -the {weight} keyword. :link(weighted_balance) +This sub-section describes how to perform weighted load balancing +using the {weight} keyword. :link(weighted_balance) -By default, all particles have a weight of 1.0, which means, each -atom is assumed to cause the same amount of work during a time step. -There are, however, scenarios, where this is not a good assumption. -But measuring this computational cost for each particle accurately, -would be impractical and slow down the computation. Instead the -{weight} keyword implements several ways to influence these weights -empirically by properties readily available or using knowledge about -the system. The absolute value of the weights have little meaning; -a particle with a weight of 2.5 will be assumed to cause 5x as much -computational cost than a particle with a weight of 0.5. +By default, all particles have a weight of 1.0, which means each +particle is assumed to require the same amount of computation during a +timestep. There are, however, scenarios where this is not a good +assumption. Measuring the computational cost for each particle +accurately would be impractical and slow down the computation. +Instead the {weight} keyword implements several ways to influence the +per-particle weights empirically by properties readily available or +using the user's knowledge of the system. Note that the absolute +value of the weights are not important; their ratio is what is used to +assign particles to processors. A particle with a weight of 2.5 is +assumed to require 5x more computational than a particle with a weight +of 0.5. -Below is a list of possible weight options with a short description -of their usage some example scenario, where they might be applicable. -It is possible to apply multiple weight flags and they will be combined -through multiplication. Most of the time, however, it is sufficient -to use just one method. +Below is a list of possible weight options with a short description of +their usage and some example scenarios where they might be applicable. +It is possible to apply multiple weight flags and the weightins they +induce will be combined through multiplication. Most of the time, +however, it is sufficient to use just one method. The {group} weight style assigns weight factors to specified "groups"_group.html of particles. The {group} style keyword is followed by the number of groups, then pairs of group IDs and the corresponding weight factor. If a particle belongs to none of the -specified groups, its weight is untouched, if it belongs to multiple -groups, the weight is the product. This weight style is useful in -combination with pair style "hybrid"_pair_hybrid.html when combining -a more costly manybody potential with a fast pair-wise potential, -or when using run style "respa"_run_style.html where some segments -of the system have many bonded interactions and others none. -It assumes that the computational cost for each group remains the same. +specified groups, its weight is not changed. If it belongs to +multiple groups, its weight is the product of the weight factors. + +This weight style is useful in combination with pair style +"hybrid"_pair_hybrid.html, e.g. when combining a more costly manybody +potential with a fast pair-wise potential. It is also useful when +using "run_style respa"_run_style.html where some portions of the +system have many bonded interactions and others none. It assumes that +the computational cost for each group remains constant over time. This is a purely empirical weighting, so a series test runs to tune -the assigned weights for optimal performance is recommended. +the assigned weight factors for optimal performance is recommended. The {neigh} weight style assigns a weight to each particle equal to its number of neighbors divided by the avergage number of neighbors for all particles. The {factor} setting is then appied as an overall -scale factor to all the {neigh} weights and allows to tune the impact -of this method. A {factor} smaller than 1.0 (e.g. 0.8) is often -resulting in the best performance, since the number of neighbors is -likely to overestimate the weights. This weight style is useful -for systems, where there are different cutoffs used for different -pairs of interations or the density fluctuates or a large number of -atoms are in the vicinity of a wall or a combination of those. -This weight style will use the first suitable neighbor list it finds -internally, it will not request or compute a new one. It will print -a warning if there is no such neighbor list available or if it is not -current, e.g. if the balance command is used before a "run"_run.html -or "minimize"_minimize.html command is used, which can mean that no -neighbor list has yet been built. Without a neighbor list, no weight -is computed. Inserting a "run 0 post no"_run.html command before -issuing the {balance} command, might be a workaround for that. +scale factor to all the {neigh} weights which allows tuning of the +impact of this style. A {factor} smaller than 1.0 (e.g. 0.8) often +results in the best performance, since the number of neighbors is +likely to overestimate the ideal weight. + +This weight style is useful for systems where there are different +cutoffs used for different pairs of interations, or the density +fluctuates, or a large number of particles are in the vicinity of a +wall, or a combination of these effects. If a simulation uses +multiple neighbor lists, this weight style will use the first suitable +neighbor list it finds. It will not request or compute a new list. A +warning will be issued if there is no suitable neighbor list available +or if it is not current, e.g. if the balance command is used before a +"run"_run.html or "minimize"_minimize.html command is used, in which +case the neighbor list may not yet have been built. In this case no +weights are computed. Inserting a "run 0 post no"_run.html command +before issuing the {balance} command, may be a workaround for this +case, as it will induce the neighbor list to be built. The {time} weight style uses "timer data"_timer.html to estimate a -weight for each particle. This uses the same information as is used -for the "MPI task timing breakdown"_Section_start.html#start_8, -namely, the sections {Pair}, {Bond}, {Kspace}, and {Neigh}. The time -spend in these sections of the LAMMPS code are measured for each MPI -rank, summed up, converted into a cost for each MPI rank relative to -the average cost over all MPI ranks for the same section, and that -cost is then evenly distributed over the (local) atoms on that rank. -The {factor} setting is then appied as an overall scale factor to -all the {time} weights as a measure to fine tune the impact of this -weight. Typical are {factor} values between 0.5 and 1.2. For the -{balance} command the Timer information is taken from the preceding -run command; with {fix balance} the Timer data since the last balancing -operation is used. If no such information is available, e.g. at -the beginning of an input, or when the "timer"_timer.html level is set -to either {loop} or {off}, this weight style is ignored and the weights -remain unchanged. This weight is the most generic one, and should -be tried first, if neither {group} or {neigh} are easily applicable. +weight for each particle. It uses the same information as is used for +the "MPI task timing breakdown"_Section_start.html#start_8, namely, +the timings for sections {Pair}, {Bond}, {Kspace}, and {Neigh}. The +time spent in these sections of the timestep are measured for each MPI +rank, summed up, then converted into a cost for each MPI rank relative +to the average cost over all MPI ranks for the same sections. That +cost then evenly distributed over all the particles owned by that +rank. Finally, the {factor} setting is then appied as an overall +scale factor to all the {time} weights as a way to fine tune the +impact of this weight style. Good {factor} values to use are +typically between 0.5 and 1.2. + +For the {balance} command the timing data is taken from the preceding +run command, i.e. the timings are for the entire previous run. For +the {fix balance} command the timing data is for only the timesteps +since the last balancing operation was performed. If timing +information for the required sections is not available, e.g. at the +beginning of a run, or when the "timer"_timer.html command is set to +either {loop} or {off}, a warning is issued. In this case no weights +are computed. + +This weight style is the most generic one, and should be tried first, +if neither the {group} or {neigh} styles are easily applicable. However, since the computed cost function is averaged over all local -atoms it is not always very accurate. It can also be effective as a -secondary weight in combination with either {group} or {neigh} to -offset some of errors in either of those heuristics. +particles this weight style may not be highly accurate. This style +can also be effective as a secondary weight in combination with either +{group} or {neigh} to offset some of inaccuracies in either of those +heuristics. The {var} weight style assigns per-particle weights by evaluating an -atom-style "variable"_variable.html specified by {name}. This is +"atom-style variable"_variable.html specified by {name}. This is provided as a more flexible alternative to the {group} weight style, -thus allowing to define more complex heuristics based on information -(global and per atom) available inside of LAMMPS (e.g. position of -a particle, its velocity, volume of voronoi cell, etc.) +allowing definition of a more complex heuristics based on information +(global and per atom) available inside of LAMMPS. For example, +atom-style variables can reference the position of a particle, its +velocity, the volume of its Voronoi cell, etc. The {store} weight style does not compute a weight factor. Instead it stores the current accumulated weights in a custom per-atom property specified by {name}. This must be a property defined as {d_name} via the "fix property/atom"_fix_property_atom.html command. Note that these custom per-atom properties can be output in a "dump"_dump.html -file, so this is a way to examine, debug and visualized the -per-particle weights computed during the weighting. +file, so this is a way to examine, debug, or visualize the +per-particle weights computed during the load-balancing operation. :line diff --git a/doc/src/fix_balance.txt b/doc/src/fix_balance.txt index eef45e4507..f6a2cfec47 100644 --- a/doc/src/fix_balance.txt +++ b/doc/src/fix_balance.txt @@ -75,12 +75,18 @@ way that the computational effort varies significantly. This can lead to poor performance when the simulation is run in parallel. The balancing can be performed with or without per-particle weighting. -Without any particle weighting, the balancing attempts to assign an -equal number of particles to each processor. With weighting, the -balancing attempts to assign an equal weight to each processor, which -typically means a different number of atoms per processor. Details on -the various weighting options and a few use cases are given -"this section of the balance command"_balance.html#weighted_balance +With no weighting, the balancing attempts to assign an equal number of +particles to each processor. With weighting, the balancing attempts +to assign an equal aggregate computational weight to each processor, +which typically inducces a diffrent number of atoms assigned to each +processor. + +NOTE: The weighting options listed above are documented with the +"balance"_balance.html command in "this section of the balance +command"_balance.html#weighted_balance doc page. That section +describes the various weighting options and gives a few examples of +how they can be used. The weighting options are the same for both the +fix balance and "balance"_balance.html commands. Note that the "processors"_processors.html command allows some control over how the box volume is split across processors. Specifically, for diff --git a/examples/balance/log.27Sep16.balance.bond.fast.g++.4 b/examples/balance/log.27Sep16.balance.bond.fast.g++.4 new file mode 100644 index 0000000000..be17588d59 --- /dev/null +++ b/examples/balance/log.27Sep16.balance.bond.fast.g++.4 @@ -0,0 +1,225 @@ +LAMMPS (26 Sep 2016) +# 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 + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4 -> bins = 42 29 1 +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 + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 7.5 + binsize = 1.4 -> bins = 42 29 1 +Memory usage per processor = 4.49421 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 + 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 3.299538 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 + +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 + +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 + +Total # of neighbors = 2671 +Ave neighs/atom = 7.39889 +Ave special neighs/atom = 5.61773 +Neighbor list builds = 4832 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/balance/log.27Sep16.balance.bond.slow.g++.4 b/examples/balance/log.27Sep16.balance.bond.slow.g++.4 new file mode 100644 index 0000000000..ba2b2660ca --- /dev/null +++ b/examples/balance/log.27Sep16.balance.bond.slow.g++.4 @@ -0,0 +1,524 @@ +LAMMPS (26 Sep 2016) +# 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 +Neighbor list info ... + 2 neighbor list requests + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4 -> bins = 42 29 1 +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 +Neighbor list info ... + 1 neighbor list requests + 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 = 2.8 + binsize = 1.4 -> bins = 42 29 1 +Memory usage per processor = 6.41878 Mbytes +Step Temp E_pair Press f_10[3] f_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 0.32952819 0 0.124902 1.0083102 1.0083102 + 1400 0.34497365 0 0.12662081 1.0193906 1.0083102 + 1500 0.33429243 0 0.096230972 1.0526316 1.0193906 + 1600 0.33765387 0 0.025800542 1.0304709 1.0193906 + 1700 0.35134464 0 -0.04422593 1.0415512 1.0083102 + 1800 0.35003859 0 -0.096745576 1.0304709 1.0083102 + 1900 0.33839618 0 -0.095465943 1.0193906 1.0083102 + 2000 0.33732078 0 -0.094652802 1.0083102 1.0083102 + 2100 0.34552238 0 -0.076729261 1.0304709 1.0083102 + 2200 0.34893142 0 -0.036853228 1.0304709 1.0193906 + 2300 0.35379341 0 0.021124847 1.0304709 1.0304709 + 2400 0.34829744 0 0.09230184 1.0304709 1.0193906 + 2500 0.33038141 0 0.1399855 1.0193906 1.0193906 + 2600 0.30983019 0 0.12754742 1.0193906 1.0083102 + 2700 0.32992561 0 0.10485138 1.0415512 1.0304709 + 2800 0.34604747 0 0.066174138 1.0083102 1.0083102 + 2900 0.3444791 0 0.036590652 1.0193906 1.0193906 + 3000 0.34721342 0 -0.023793368 1.0193906 1.0083102 + 3100 0.33404314 0 -0.08374223 1.0415512 1.0083102 + 3200 0.33019355 0 -0.12715599 1.0083102 1.0083102 + 3300 0.33515177 0 -0.12217394 1.0193906 1.0083102 + 3400 0.33628481 0 -0.070877624 1.0193906 1.0083102 + 3500 0.34257038 0 -0.021612062 1.0304709 1.0083102 + 3600 0.32838009 0 0.030131228 1.0083102 1.0083102 + 3700 0.34462142 0 0.074586378 1.0415512 1.0083102 + 3800 0.30891825 0 0.10605673 1.0304709 1.0083102 + 3900 0.33847951 0 0.13956139 1.0415512 1.0193906 + 4000 0.32952079 0 0.12688129 1.0193906 1.0304709 + 4100 0.32646772 0 0.081089042 1.0304709 1.0193906 + 4200 0.35399503 0 0.013422873 1.0083102 1.0083102 + 4300 0.33154914 0 -0.050919508 1.0083102 1.0193906 + 4400 0.34113556 0 -0.083171 1.0415512 1.0083102 + 4500 0.32651708 0 -0.1063133 1.0193906 1.0083102 + 4600 0.34359609 0 -0.1076395 1.0083102 1.0193906 + 4700 0.34973537 0 -0.088231606 1.0415512 1.0083102 + 4800 0.35198515 0 -0.020901044 1.0415512 1.0083102 + 4900 0.35187284 0 0.043645941 1.0193906 1.0083102 + 5000 0.34887336 0 0.095698609 1.0193906 1.0083102 + 5100 0.30308163 0 0.11649328 1.0083102 1.0083102 + 5200 0.32401285 0 0.12072411 1.0193906 1.0083102 + 5300 0.33025072 0 0.10933161 1.0304709 1.0083102 + 5400 0.33288012 0 0.078356448 1.0083102 1.0193906 + 5500 0.35142492 0 0.036958063 1.0193906 1.0083102 + 5600 0.35125368 0 -0.041371343 1.0304709 1.0083102 + 5700 0.34547744 0 -0.096450846 1.0637119 1.0083102 + 5800 0.30939887 0 -0.12356656 1.0083102 1.0083102 + 5900 0.32315628 0 -0.11338676 1.0193906 1.0304709 + 6000 0.34117485 0 -0.066198961 1.0193906 1.0193906 + 6100 0.35298043 0 -0.016172816 1.0304709 1.0193906 + 6200 0.35130653 0 0.027660468 1.0415512 1.0083102 + 6300 0.35398766 0 0.087221238 1.0083102 1.0193906 + 6400 0.30963379 0 0.11990957 1.0193906 1.0083102 + 6500 0.3174541 0 0.14103528 1.0193906 1.0193906 + 6600 0.31989791 0 0.11575506 1.0415512 1.0193906 + 6700 0.33811477 0 0.060747353 1.0083102 1.0193906 + 6800 0.3424043 0 0.010357152 1.0304709 1.0083102 + 6900 0.34804319 0 -0.042621786 1.0193906 1.0083102 + 7000 0.35357865 0 -0.067248959 1.0304709 1.0083102 + 7100 0.33556885 0 -0.10983726 1.0193906 1.0083102 + 7200 0.33531101 0 -0.112179 1.0304709 1.0083102 + 7300 0.35742607 0 -0.078405267 1.0304709 1.0193906 + 7400 0.34577559 0 -0.01985432 1.0193906 1.0083102 + 7500 0.3498641 0 0.052289439 1.0526316 1.0083102 + 7600 0.33773715 0 0.092939035 1.0083102 1.0193906 + 7700 0.33093497 0 0.11924405 1.0193906 1.0083102 + 7800 0.31435814 0 0.12701724 1.0083102 1.0304709 + 7900 0.33132217 0 0.10793075 1.0193906 1.0083102 + 8000 0.33451798 0 0.077993125 1.0304709 1.0083102 + 8100 0.35188371 0 0.019929977 1.0193906 1.0193906 + 8200 0.33645742 0 -0.039302079 1.0193906 1.0193906 + 8300 0.3415632 0 -0.098067982 1.0304709 1.0083102 + 8400 0.30619282 0 -0.12952879 1.0193906 1.0193906 + 8500 0.34446484 0 -0.098084709 1.0083102 1.0083102 + 8600 0.33761673 0 -0.07069818 1.0193906 1.0083102 + 8700 0.34495452 0 -0.022458056 1.0193906 1.0193906 + 8800 0.33502983 0 0.027742411 1.0304709 1.0083102 + 8900 0.35418591 0 0.092390134 1.0083102 1.0193906 + 9000 0.31648387 0 0.12467398 1.0193906 1.0083102 + 9100 0.33994825 0 0.14460327 1.0193906 1.0083102 + 9200 0.33822571 0 0.11273284 1.0193906 1.0083102 + 9300 0.33260773 0 0.060063671 1.0083102 1.0193906 + 9400 0.36140305 0 0.021427642 1.0193906 1.0083102 + 9500 0.34273562 0 -0.034064202 1.0193906 1.0083102 + 9600 0.33867054 0 -0.089076906 1.0193906 1.0083102 + 9700 0.32088235 0 -0.12027075 1.0193906 1.0083102 + 9800 0.3320823 0 -0.11602794 1.0415512 1.0083102 + 9900 0.33916442 0 -0.080281044 1.0083102 1.0083102 + 10000 0.34852268 0 -0.01000914 1.0193906 1.0083102 + 10100 0.32955942 0 0.04258493 1.0083102 1.0083102 + 10200 0.34487898 0 0.086971308 1.0304709 1.0083102 + 10300 0.32325593 0 0.11558149 1.0304709 1.0193906 + 10400 0.30927871 0 0.12239437 1.0083102 1.0083102 + 10500 0.33176799 0 0.12285937 1.0193906 1.0083102 + 10600 0.35120027 0 0.084897432 1.0083102 1.0083102 + 10700 0.33129697 0 0.0053089279 1.0193906 1.0193906 + 10800 0.36028769 0 -0.04280715 1.0193906 1.0083102 + 10900 0.35552287 0 -0.084955999 1.0193906 1.0193906 + 11000 0.3406024 0 -0.096554577 1.0083102 1.0083102 + 11100 0.33041202 0 -0.10703492 1.0304709 1.0193906 + 11200 0.32442686 0 -0.084328121 1.0304709 1.0083102 + 11300 0.35952468 0 -0.020191965 1.0304709 1.0193906 + 11400 0.34610624 0 0.03440148 1.0193906 1.0083102 + 11500 0.3415612 0 0.1041929 1.0193906 1.0193906 + 11600 0.34040042 0 0.13215705 1.0304709 1.0193906 + 11700 0.33555094 0 0.12738686 1.0083102 1.0304709 + 11800 0.3458647 0 0.10963398 1.0193906 1.0193906 + 11900 0.33836678 0 0.067253864 1.0193906 1.0193906 + 12000 0.34853314 0 0.03201448 1.0193906 1.0083102 + 12100 0.34600048 0 -0.034833402 1.0304709 1.0083102 + 12200 0.33145631 0 -0.09865675 1.0193906 1.0083102 + 12300 0.32848884 0 -0.1248489 1.0193906 1.0193906 + 12400 0.3321344 0 -0.11266575 1.0083102 1.0083102 + 12500 0.32622305 0 -0.061634993 1.0304709 1.0083102 + 12600 0.36213537 0 -0.0090593315 1.0526316 1.0083102 + 12700 0.34673866 0 0.036734645 1.0193906 1.0083102 + 12800 0.34606618 0 0.086267678 1.0193906 1.0083102 + 12900 0.34271431 0 0.12415522 1.0304709 1.0083102 + 13000 0.31993287 0 0.13879926 1.0193906 1.0193906 + 13100 0.3422918 0 0.11978905 1.0083102 1.0083102 + 13200 0.33055236 0 0.062620483 1.0193906 1.0083102 + 13300 0.34652207 0 0.0043833459 1.0304709 1.0083102 + 13400 0.33574661 0 -0.04691024 1.0304709 1.0083102 + 13500 0.33940837 0 -0.074241604 1.0304709 1.0083102 + 13600 0.32093414 0 -0.1078027 1.0193906 1.0193906 + 13700 0.34336597 0 -0.10544097 1.0193906 1.0193906 + 13800 0.35806461 0 -0.072531559 1.0193906 1.0083102 + 13900 0.35209713 0 -0.018851408 1.0083102 1.0083102 + 14000 0.35702629 0 0.061046366 1.0083102 1.0083102 + 14100 0.33234093 0 0.094086465 1.0083102 1.0083102 + 14200 0.3459466 0 0.12186656 1.0193906 1.0083102 + 14300 0.3327428 0 0.11396572 1.0193906 1.0083102 + 14400 0.32409443 0 0.10658903 1.0193906 1.0193906 + 14500 0.35022184 0 0.083558031 1.0083102 1.0193906 + 14600 0.34823843 0 0.024605569 1.0083102 1.0083102 + 14700 0.35298973 0 -0.040418888 1.0193906 1.0083102 + 14800 0.33679845 0 -0.10067728 1.0193906 1.0193906 + 14900 0.32790966 0 -0.10925568 1.0193906 1.0083102 + 15000 0.34208495 0 -0.09568004 1.0193906 1.0083102 + 15100 0.33647529 0 -0.055652929 1.0083102 1.0083102 + 15200 0.35328398 0 -0.020236536 1.0193906 1.0193906 + 15300 0.34252669 0 0.026434179 1.0083102 1.0193906 + 15400 0.34409435 0 0.094410599 1.0304709 1.0083102 + 15500 0.32288994 0 0.12034455 1.0415512 1.0193906 + 15600 0.32109689 0 0.13645185 1.0193906 1.0083102 + 15700 0.33681572 0 0.098607746 1.0415512 1.0193906 + 15800 0.33635195 0 0.05570715 1.0193906 1.0193906 + 15900 0.34289757 0 0.013849092 1.0304709 1.0083102 + 16000 0.34225547 0 -0.035597548 1.0304709 1.0083102 + 16100 0.33660991 0 -0.076931881 1.0193906 1.0193906 + 16200 0.32802152 0 -0.12765884 1.0083102 1.0083102 + 16300 0.3469374 0 -0.10785455 1.0083102 1.0083102 + 16400 0.34053641 0 -0.070259853 1.0193906 1.0083102 + 16500 0.34610591 0 -0.014315306 1.0193906 1.0083102 + 16600 0.35109001 0 0.041251169 1.0304709 1.0083102 + 16700 0.34336905 0 0.077996627 1.0193906 1.0083102 + 16800 0.33277414 0 0.11053634 1.0083102 1.0083102 + 16900 0.32183338 0 0.11680626 1.0193906 1.0193906 + 17000 0.34044352 0 0.10806555 1.0193906 1.0083102 + 17100 0.32967873 0 0.067759786 1.0304709 1.0193906 + 17200 0.36172278 0 -0.0048631904 1.0304709 1.0083102 + 17300 0.35619435 0 -0.04215545 1.0193906 1.0083102 + 17400 0.34540936 0 -0.093994174 1.0193906 1.0193906 + 17500 0.33193585 0 -0.098831315 1.0083102 1.0193906 + 17600 0.3544756 0 -0.085660403 1.0193906 1.0083102 + 17700 0.34505209 0 -0.069640515 1.0304709 1.0193906 + 17800 0.36291124 0 -0.0063088133 1.0083102 1.0193906 + 17900 0.34255705 0 0.046794555 1.0304709 1.0083102 + 18000 0.34163238 0 0.11767705 1.0193906 1.0083102 + 18100 0.3466445 0 0.1351712 1.0415512 1.0193906 + 18200 0.33037668 0 0.12703659 1.0083102 1.0083102 + 18300 0.33677404 0 0.10956306 1.0083102 1.0304709 + 18400 0.34978954 0 0.087193072 1.0193906 1.0193906 + 18500 0.33354363 0 0.051095814 1.0526316 1.0193906 + 18600 0.34651729 0 0.0056245561 1.0304709 1.0193906 + 18700 0.32622232 0 -0.047319269 1.0083102 1.0193906 + 18800 0.32978847 0 -0.054929416 1.0304709 1.0193906 + 18900 0.34192451 0 -0.037252471 1.0193906 1.0083102 + 19000 0.34061294 0 -0.001167235 1.0083102 1.0083102 + 19100 0.34194478 0 0.016945224 1.0526316 1.0193906 + 19200 0.33321765 0 0.050665354 1.0526316 1.0083102 + 19300 0.33197783 0 0.080470585 1.0193906 1.0083102 + 19400 0.33284715 0 0.12423599 1.0304709 1.0304709 + 19500 0.33867856 0 0.12689524 1.0083102 1.0083102 + 19600 0.36092786 0 0.11417704 1.0193906 1.0083102 + 19700 0.34270183 0 0.069038291 1.0415512 1.0083102 + 19800 0.34880695 0 0.042483681 1.0193906 1.0083102 + 19900 0.33903644 0 0.034788638 1.0083102 1.0193906 + 20000 0.32590125 0 0.011383785 1.0193906 1.0083102 + 20100 0.30358859 0 0.0030743554 1.0526316 1.0193906 + 20200 0.31830224 0 0.017637826 1.0193906 1.0193906 + 20300 0.34195438 0 0.072811099 1.0304709 1.0193906 + 20400 0.31249563 0 0.10063541 1.0415512 1.0083102 + 20500 0.31544938 0 0.1405794 1.0083102 1.0083102 + 20600 0.30071644 0 0.12763486 1.0193906 1.0193906 + 20700 0.2890265 0 0.1136651 1.0083102 1.0193906 + 20800 0.28962296 0 0.094481978 1.0193906 1.0083102 + 20900 0.29447212 0 0.0967165 1.0193906 1.0193906 + 21000 0.31159961 0 0.067307231 1.0083102 1.0083102 + 21100 0.30490648 0 0.017689358 1.0083102 1.0193906 + 21200 0.30687262 0 -0.016055512 1.0193906 1.0193906 + 21300 0.30083286 0 -0.0014988997 1.0193906 1.0083102 + 21400 0.32070426 0 0.015960302 1.0083102 1.0083102 + 21500 0.31439311 0 0.038170385 1.0304709 1.0083102 + 21600 0.32617832 0 0.043263788 1.0083102 1.0083102 + 21700 0.35151793 0 0.066302727 1.0193906 1.0083102 + 21800 0.35912885 0 0.070099103 1.0193906 1.0083102 + 21900 0.32451958 0 0.068935768 1.0304709 1.0193906 + 22000 0.35219298 0 0.067161227 1.0193906 1.0193906 + 22100 0.34857705 0 0.032731746 1.0193906 1.0083102 + 22200 0.34750227 0 0.0056917695 1.0193906 1.0193906 + 22300 0.34766017 0 -0.0027090483 1.0193906 1.0083102 + 22400 0.33426062 0 -0.023196063 1.0304709 1.0193906 + 22500 0.34174625 0 -0.025019717 1.0083102 1.0083102 + 22600 0.3356145 0 -0.029707418 1.0304709 1.0193906 + 22700 0.3362653 0 -0.035815733 1.0193906 1.0193906 + 22800 0.33973405 0 -0.0024705835 1.0193906 1.0083102 + 22900 0.33813085 0 0.0077527467 1.0083102 1.0193906 + 23000 0.33339981 0 0.028340744 1.0193906 1.0083102 + 23100 0.34079832 0 0.018521302 1.0415512 1.0193906 + 23200 0.33074548 0 0.032378405 1.0193906 1.0083102 + 23300 0.32965664 0 0.035989589 1.0193906 1.0083102 + 23400 0.30927749 0 0.024581106 1.0193906 1.0083102 + 23500 0.32890632 0 0.01092479 1.0304709 1.0193906 + 23600 0.34137438 0 0.0094839745 1.0193906 1.0193906 + 23700 0.34512638 0 -0.012392771 1.0304709 1.0193906 + 23800 0.31781354 0 -0.012908449 1.0193906 1.0193906 + 23900 0.32405513 0 -0.015018071 1.0415512 1.0083102 + 24000 0.33549728 0 -0.012812915 1.0193906 1.0193906 + 24100 0.31368736 0 -0.020818372 1.0304709 1.0193906 + 24200 0.33533836 0 0.0056121057 1.0083102 1.0193906 + 24300 0.32530627 0 0.018183931 1.0415512 1.0083102 + 24400 0.31930662 0 0.027446878 1.0083102 1.0083102 + 24500 0.33540302 0 0.040307455 1.0304709 1.0083102 + 24600 0.34020431 0 0.027403921 1.0083102 1.0083102 + 24700 0.3291814 0 0.01204865 1.0193906 1.0083102 + 24800 0.31552604 0 0.019654111 1.0083102 1.0193906 + 24900 0.34727253 0 0.01670543 1.0193906 1.0083102 + 25000 0.35120105 0 0.0038617562 1.0193906 1.0083102 + 25100 0.32706871 0 -0.021196623 1.0415512 1.0193906 + 25200 0.32915282 0 -0.017146508 1.0193906 1.0083102 + 25300 0.32577518 0 -0.01312495 1.0193906 1.0304709 + 25400 0.33286855 0 0.0014726193 1.0193906 1.0193906 + 25500 0.33002601 0 0.0080974022 1.0193906 1.0083102 + 25600 0.34127655 0 0.014296091 1.0526316 1.0083102 + 25700 0.34048065 0 0.022513032 1.0193906 1.0193906 + 25800 0.33029079 0 0.038733531 1.0193906 1.0083102 + 25900 0.33031324 0 0.026156982 1.0304709 1.0193906 + 26000 0.32967371 0 0.028727383 1.0083102 1.0193906 + 26100 0.33775718 0 0.015607478 1.0083102 1.0193906 + 26200 0.35097144 0 0.012291703 1.0083102 1.0083102 + 26300 0.34303792 0 0.00094823191 1.0083102 1.0193906 + 26400 0.33632665 0 -0.0026904889 1.0193906 1.0193906 + 26500 0.33580127 0 -0.0074168555 1.0193906 1.0083102 + 26600 0.33063188 0 -0.020378601 1.0083102 1.0193906 + 26700 0.33581846 0 -0.00084397268 1.0083102 1.0193906 + 26800 0.32998532 0 0.015932208 1.0304709 1.0193906 + 26900 0.33825444 0 0.010428603 1.0304709 1.0083102 + 27000 0.32081518 0 0.019818223 1.0304709 1.0193906 + 27100 0.31448098 0 0.020093416 1.0193906 1.0083102 + 27200 0.32643684 0 0.021934917 1.0083102 1.0083102 + 27300 0.33289466 0 0.023713072 1.0415512 1.0083102 + 27400 0.32310744 0 0.024110945 1.0415512 1.0083102 + 27500 0.33115619 0 0.0025776713 1.0304709 1.0193906 + 27600 0.33295887 0 -0.010710764 1.0304709 1.0193906 + 27700 0.32968876 0 -0.0064595905 1.0193906 1.0193906 + 27800 0.34064581 0 -0.0086519116 1.0193906 1.0083102 + 27900 0.33559187 0 -0.0055753593 1.0083102 1.0083102 + 28000 0.32300727 0 -0.0004153384 1.0304709 1.0083102 + 28100 0.32147461 0 -0.0058543412 1.0083102 1.0083102 + 28200 0.35532383 0 0.013646951 1.0304709 1.0083102 + 28300 0.31507942 0 0.026532255 1.0415512 1.0083102 + 28400 0.32711006 0 0.033214981 1.0193906 1.0083102 + 28500 0.34472462 0 0.028050837 1.0304709 1.0193906 + 28600 0.33708059 0 0.019115676 1.0083102 1.0083102 + 28700 0.34478087 0 0.023743689 1.0304709 1.0193906 + 28800 0.34546686 0 0.0081772997 1.0304709 1.0083102 + 28900 0.34004886 0 0.017771865 1.0415512 1.0193906 + 29000 0.33604232 0 -0.010505671 1.0304709 1.0193906 + 29100 0.33541374 0 -0.016273261 1.0083102 1.0083102 + 29200 0.34347489 0 -0.010002306 1.0083102 1.0083102 + 29300 0.34083904 0 0.0089701784 1.0193906 1.0193906 + 29400 0.34846892 0 0.020765104 1.0083102 1.0083102 + 29500 0.3416255 0 0.022650856 1.0304709 1.0083102 + 29600 0.33725496 0 0.020693083 1.0193906 1.0193906 + 29700 0.34480638 0 0.024317128 1.0304709 1.0083102 + 29800 0.31459471 0 0.023097895 1.0083102 1.0083102 + 29900 0.33014448 0 0.03114046 1.0193906 1.0083102 + 30000 0.33741498 0 0.015624314 1.0083102 1.0193906 + 30100 0.32598657 0 -0.0018860541 1.0415512 1.0193906 + 30200 0.34855815 0 0.0017983372 1.0083102 1.0083102 + 30300 0.33375921 0 0.0010991235 1.0083102 1.0193906 + 30400 0.35008944 0 -0.0027316177 1.0415512 1.0083102 + 30500 0.33279729 0 -0.0035788551 1.0193906 1.0193906 + 30600 0.33868746 0 -0.0016249482 1.0083102 1.0193906 + 30700 0.33597034 0 -0.0014524001 1.0193906 1.0193906 + 30800 0.3227257 0 0.016353457 1.0415512 1.0193906 + 30900 0.32676516 0 0.027396654 1.0193906 1.0083102 + 31000 0.34083982 0 0.031606413 1.0415512 1.0193906 + 31100 0.32165238 0 0.013583368 1.0193906 1.0083102 + 31200 0.3428492 0 0.020486611 1.0304709 1.0193906 + 31300 0.32372541 0 0.01215566 1.0083102 1.0083102 + 31400 0.32734692 0 0.016229397 1.0083102 1.0083102 + 31500 0.33089262 0 0.0060426618 1.0083102 1.0083102 + 31600 0.34273493 0 -0.013456537 1.0083102 1.0083102 + 31700 0.32723905 0 -0.019243766 1.0193906 1.0083102 + 31800 0.33636488 0 0.0027814902 1.0083102 1.0083102 + 31900 0.32834805 0 0.00706877 1.0083102 1.0193906 + 32000 0.33995148 0 0.0018383309 1.0193906 1.0193906 + 32100 0.33412282 0 0.0076455933 1.0083102 1.0083102 + 32200 0.34334884 0 0.023586129 1.0083102 1.0083102 + 32300 0.32778925 0 0.020564321 1.0193906 1.0083102 + 32400 0.33163443 0 0.038878463 1.0193906 1.0083102 + 32500 0.32290345 0 0.022247461 1.0193906 1.0193906 + 32600 0.34113954 0 0.010966365 1.0304709 1.0193906 + 32700 0.33390633 0 0.0037777555 1.0193906 1.0083102 + 32800 0.34385341 0 0.010556575 1.0193906 1.0193906 + 32900 0.32137047 0 0.00022027143 1.0526316 1.0193906 + 33000 0.32079172 0 -0.017261272 1.0193906 1.0193906 + 33100 0.33570882 0 -0.0051942206 1.0083102 1.0083102 + 33200 0.34320894 0 -0.011515281 1.0304709 1.0083102 + 33300 0.32794746 0 -0.0018153673 1.0083102 1.0193906 + 33400 0.33060982 0 0.027118146 1.0193906 1.0083102 + 33500 0.33641809 0 0.02143035 1.0083102 1.0083102 + 33600 0.33643061 0 0.020833068 1.0193906 1.0083102 + 33700 0.3485949 0 0.030918751 1.0193906 1.0083102 + 33800 0.3283985 0 0.01947613 1.0193906 1.0083102 + 33900 0.31959761 0 0.021128147 1.0083102 1.0193906 + 34000 0.33897984 0 0.015270986 1.0193906 1.0083102 + 34100 0.32392267 0 0.0020130852 1.0304709 1.0193906 + 34200 0.33084514 0 -0.024316708 1.0193906 1.0193906 + 34300 0.3342259 0 -0.0059047764 1.0193906 1.0304709 + 34400 0.33385098 0 0.0063818721 1.0193906 1.0083102 + 34500 0.33255603 0 -0.01023837 1.0083102 1.0304709 + 34600 0.34766173 0 0.0056703013 1.0193906 1.0083102 + 34700 0.339822 0 0.0061648559 1.0083102 1.0193906 + 34800 0.33902329 0 0.030037037 1.0415512 1.0193906 + 34900 0.3216153 0 0.027996689 1.0304709 1.0083102 + 35000 0.32701056 0 0.024778517 1.0193906 1.0193906 + 35100 0.3124942 0 0.011316548 1.0193906 1.0193906 + 35200 0.34486416 0 0.011670127 1.0193906 1.0193906 + 35300 0.33275353 0 0.020491246 1.0193906 1.0193906 + 35400 0.33618763 0 0.014678874 1.0083102 1.0193906 + 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 1.0083102 + 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 1.0304709 + 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 1.0083102 + 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 1.0193906 + 40000 0.36309266 0 0.0050869295 1.0304709 1.0083102 +Loop time of 1.07961 on 4 procs for 40000 steps with 361 atoms + +Performance: 16005824.195 tau/day, 37050.519 timesteps/s +99.1% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.019289 | 0.021061 | 0.024797 | 1.5 | 1.95 +Bond | 0.21005 | 0.23732 | 0.26838 | 5.0 | 21.98 +Neigh | 0.15978 | 0.16143 | 0.16328 | 0.4 | 14.95 +Comm | 0.2817 | 0.32626 | 0.36457 | 5.8 | 30.22 +Output | 0.0069985 | 0.0075181 | 0.0087821 | 0.8 | 0.70 +Modify | 0.1463 | 0.15235 | 0.16128 | 1.5 | 14.11 +Other | | 0.1737 | | | 16.09 + +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 +Total wall time: 0:00:01 diff --git a/examples/balance/log.27Sep16.balance.clock.dynamic.g++.4 b/examples/balance/log.27Sep16.balance.clock.dynamic.g++.4 new file mode 100644 index 0000000000..330eef37b8 --- /dev/null +++ b/examples/balance/log.27Sep16.balance.clock.dynamic.g++.4 @@ -0,0 +1,221 @@ +LAMMPS (26 Sep 2016) +# 3d Lennard-Jones melt + +units lj +atom_style atomic +processors * 1 1 + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 10 0 10 0 10 +create_box 3 box +Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) + 4 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4000 atoms +mass * 1.0 + +region long block 3 6 0 10 0 10 +set region long type 2 + 1400 settings made for type + +velocity all create 1.0 87287 + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 +pair_coeff * 2 1.0 1.0 5.0 + +neighbor 0.3 bin +neigh_modify every 2 delay 4 check yes +fix p all property/atom d_WEIGHT +compute p all property/atom d_WEIGHT +fix 0 all balance 50 1.0 shift x 10 1.0 weight time 1.0 weight store WEIGHT +variable maximb equal f_0[1] +variable iter equal f_0[2] +variable prev equal f_0[3] +variable final equal f_0 + +#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}" + +fix 1 all nve + +#dump id all atom 50 dump.melt +#dump id all custom 50 dump.lammpstrj id type x y z c_p + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +thermo 50 +run 500 +Neighbor list info ... + 1 neighbor list requests + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.3 + ghost atom cutoff = 5.3 + binsize = 2.65 -> bins = 7 7 7 +Memory usage per processor = 3.0442 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137 + 50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 4738.2137 + 100 0.53411175 -6.249885 0 -5.4489177 -1.9317606 4738.2137 + 150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 4738.2137 + 200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 4738.2137 + 250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137 + 300 0.5477618 -6.2678071 0 -5.4463698 -1.997842 4738.2137 + 350 0.55600296 -6.2801497 0 -5.4463538 -2.0394056 4738.2137 + 400 0.53241503 -6.2453665 0 -5.4469436 -1.878594 4738.2137 + 450 0.5439158 -6.2623 0 -5.4466302 -1.9744161 4738.2137 + 500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137 +Loop time of 2.31899 on 4 procs for 500 steps with 4000 atoms + +Performance: 93143.824 tau/day, 215.611 timesteps/s +99.4% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.1238 | 1.43 | 1.6724 | 19.4 | 61.66 +Neigh | 0.26414 | 0.3845 | 0.55604 | 20.2 | 16.58 +Comm | 0.36444 | 0.48475 | 0.61759 | 15.3 | 20.90 +Output | 0.00027871 | 0.00032145 | 0.00035334 | 0.2 | 0.01 +Modify | 0.0064867 | 0.0086303 | 0.011487 | 2.3 | 0.37 +Other | | 0.01078 | | | 0.46 + +Nlocal: 1000 ave 1565 max 584 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Nghost: 8752 ave 9835 max 8078 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Neighs: 149308 ave 161748 max 133300 min +Histogram: 1 0 0 1 0 0 0 0 1 1 + +Total # of neighbors = 597231 +Ave neighs/atom = 149.308 +Neighbor list builds = 50 +Dangerous builds = 0 +run 500 +Memory usage per processor = 3.06519 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137 + 550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834 4738.2137 + 600 0.54275982 -6.2616799 0 -5.4477437 -1.9939993 4738.2137 + 650 0.54526651 -6.265098 0 -5.4474027 -2.0303672 4738.2137 + 700 0.54369381 -6.263201 0 -5.4478642 -1.9921967 4738.2137 + 750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675 4738.2137 + 800 0.55061744 -6.2725556 0 -5.4468359 -2.0100922 4738.2137 + 850 0.55371614 -6.2763992 0 -5.4460326 -2.0065329 4738.2137 + 900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122 4738.2137 + 950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278 4738.2137 + 1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137 +Loop time of 2.32391 on 4 procs for 500 steps with 4000 atoms + +Performance: 92946.753 tau/day, 215.155 timesteps/s +99.4% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.1054 | 1.4081 | 1.6402 | 19.8 | 60.59 +Neigh | 0.28061 | 0.4047 | 0.57291 | 19.7 | 17.41 +Comm | 0.38485 | 0.4918 | 0.62503 | 15.5 | 21.16 +Output | 0.00028014 | 0.00031483 | 0.00032997 | 0.1 | 0.01 +Modify | 0.0064781 | 0.0084658 | 0.011106 | 2.2 | 0.36 +Other | | 0.01051 | | | 0.45 + +Nlocal: 1000 ave 1560 max 593 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Nghost: 8716.25 ave 9788 max 8009 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Neighs: 150170 ave 164293 max 129469 min +Histogram: 1 0 0 0 1 0 0 0 0 2 + +Total # of neighbors = 600678 +Ave neighs/atom = 150.169 +Neighbor list builds = 53 +Dangerous builds = 0 +fix 0 all balance 50 1.0 shift x 5 1.0 weight neigh 0.5 weight time 0.66 weight store WEIGHT +run 500 +Memory usage per processor = 3.06519 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137 + 1050 0.54629742 -6.2657526 0 -5.4465113 -1.945821 4738.2137 + 1100 0.55427881 -6.2781733 0 -5.446963 -2.0021027 4738.2137 + 1150 0.54730654 -6.267257 0 -5.4465025 -1.9420678 4738.2137 + 1200 0.5388281 -6.2547963 0 -5.4467562 -1.890178 4738.2137 + 1250 0.54848768 -6.2694237 0 -5.4468979 -1.9636797 4738.2137 + 1300 0.54134321 -6.2590728 0 -5.447261 -1.9170271 4738.2137 + 1350 0.53564389 -6.2501521 0 -5.4468871 -1.8642306 4738.2137 + 1400 0.53726924 -6.2518379 0 -5.4461355 -1.8544028 4738.2137 + 1450 0.54525935 -6.2632653 0 -5.4455808 -1.9072158 4738.2137 + 1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866985 4738.2137 +Loop time of 2.13659 on 4 procs for 500 steps with 4000 atoms + +Performance: 101095.806 tau/day, 234.018 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 | 1.3372 | 1.3773 | 1.4155 | 2.5 | 64.46 +Neigh | 0.22376 | 0.37791 | 0.57496 | 25.4 | 17.69 +Comm | 0.20357 | 0.36123 | 0.52777 | 25.5 | 16.91 +Output | 0.00029254 | 0.00034094 | 0.00039411 | 0.2 | 0.02 +Modify | 0.0056622 | 0.0082379 | 0.01147 | 2.9 | 0.39 +Other | | 0.01156 | | | 0.54 + +Nlocal: 1000 ave 1629 max 525 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Nghost: 8647.25 ave 9725 max 7935 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Neighs: 150494 ave 161009 max 143434 min +Histogram: 1 1 0 0 1 0 0 0 0 1 + +Total # of neighbors = 601974 +Ave neighs/atom = 150.494 +Neighbor list builds = 51 +Dangerous builds = 0 +run 500 +Memory usage per processor = 3.06519 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866985 4738.2137 + 1550 0.55327017 -6.2750125 0 -5.4453148 -1.9506584 4738.2137 + 1600 0.54419003 -6.2612622 0 -5.4451812 -1.8559437 4738.2137 + 1650 0.54710034 -6.2661978 0 -5.4457525 -1.8882831 4738.2137 + 1700 0.53665689 -6.2504958 0 -5.4457117 -1.8068004 4738.2137 + 1750 0.54864706 -6.2681124 0 -5.4453476 -1.8662646 4738.2137 + 1800 0.54476202 -6.2615083 0 -5.4445696 -1.8352824 4738.2137 + 1850 0.54142953 -6.2555505 0 -5.4436093 -1.8005654 4738.2137 + 1900 0.53992431 -6.254135 0 -5.444451 -1.7768688 4738.2137 + 1950 0.54665954 -6.2640971 0 -5.4443128 -1.7947032 4738.2137 + 2000 0.54557798 -6.2625416 0 -5.4443793 -1.8072514 4738.2137 +Loop time of 2.17499 on 4 procs for 500 steps with 4000 atoms + +Performance: 99310.978 tau/day, 229.887 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 | 1.3333 | 1.3705 | 1.397 | 2.0 | 63.01 +Neigh | 0.24071 | 0.41014 | 0.62928 | 26.6 | 18.86 +Comm | 0.19069 | 0.37486 | 0.53972 | 26.6 | 17.23 +Output | 0.00031614 | 0.00035483 | 0.00040388 | 0.2 | 0.02 +Modify | 0.0057304 | 0.0083074 | 0.01159 | 2.8 | 0.38 +Other | | 0.01083 | | | 0.50 + +Nlocal: 1000 ave 1628 max 523 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Nghost: 8641.5 ave 9769 max 7941 min +Histogram: 2 0 0 0 1 0 0 0 0 1 +Neighs: 151654 ave 163181 max 145045 min +Histogram: 2 0 0 0 1 0 0 0 0 1 + +Total # of neighbors = 606616 +Ave neighs/atom = 151.654 +Neighbor list builds = 56 +Dangerous builds = 0 + +Total wall time: 0:00:09 diff --git a/examples/balance/log.27Sep16.balance.clock.static.g++.4 b/examples/balance/log.27Sep16.balance.clock.static.g++.4 new file mode 100644 index 0000000000..da6e94fb75 --- /dev/null +++ b/examples/balance/log.27Sep16.balance.clock.static.g++.4 @@ -0,0 +1,188 @@ +LAMMPS (26 Sep 2016) +# 3d Lennard-Jones melt + +units lj +atom_style atomic +processors * 1 1 + +variable factor index 1.0 + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 10 0 10 0 10 +create_box 3 box +Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) + 4 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4000 atoms +mass * 1.0 + +region long block 3 6 0 10 0 10 +set region long type 2 + 1400 settings made for type + +velocity all create 1.0 87287 + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 +pair_coeff * 2 1.0 1.0 5.0 + +neighbor 0.3 bin +neigh_modify every 2 delay 4 check yes + +group fast type 1 +2600 atoms in group fast +group slow type 2 +1400 atoms in group slow +balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt +Neighbor list info ... + 1 neighbor list requests + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.3 + ghost atom cutoff = 5.3 + binsize = 2.65 -> bins = 7 7 7 + rebalancing time: 0.000447989 seconds + iteration count = 2 + time weight factor: 1 + initial/final max load/proc = 1200 1200 + initial/final imbalance factor = 1.2 1.2 + x cuts: 0 0.25 0.5 0.6875 1 + y cuts: 0 1 + z cuts: 0 1 + +fix 1 all nve + +#dump id all atom 50 dump.melt + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +thermo 50 +run 250 +Memory usage per processor = 2.77892 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 -6.9453205 0 -5.4456955 -5.6812358 + 50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 + 100 0.53411175 -6.249885 0 -5.4489177 -1.9317606 + 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 + +Performance: 75539.346 tau/day, 174.860 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 + +Nlocal: 1000 ave 1263 max 712 min +Histogram: 1 0 0 0 1 0 1 0 0 1 +Nghost: 8711.5 ave 9045 max 8325 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Neighs: 149325 ave 275165 max 77227 min +Histogram: 2 0 0 0 1 0 0 0 0 1 + +Total # of neighbors = 597299 +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 + 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 + y cuts: 0 1 + z cuts: 0 1 +run 250 +Memory usage per processor = 2.7999 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 + 350 0.55600296 -6.2801497 0 -5.4463538 -2.0394056 + 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 + +Performance: 97667.971 tau/day, 226.083 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 | 0.47383 | 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 +Histogram: 2 0 0 0 0 0 0 1 0 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 + 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 + y cuts: 0 1 + z cuts: 0 1 +run 250 +Memory usage per processor = 2.7999 Mbytes +Step Temp E_pair E_mol TotEng Press + 500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 + 550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834 + 600 0.54275982 -6.2616799 0 -5.4477437 -1.9939993 + 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 + +Performance: 97597.325 tau/day, 225.920 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 | 0.59596 | 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 +Histogram: 1 1 0 0 0 0 0 1 0 1 +Nghost: 8736.5 ave 9808 max 8009 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 + +Total # of neighbors = 596497 +Ave neighs/atom = 149.124 +Neighbor list builds = 25 +Dangerous builds = 0 +Total wall time: 0:00:03 diff --git a/examples/balance/log.27Sep16.balance.g++.4 b/examples/balance/log.27Sep16.balance.g++.4 new file mode 100644 index 0000000000..9db38f9817 --- /dev/null +++ b/examples/balance/log.27Sep16.balance.g++.4 @@ -0,0 +1,202 @@ +LAMMPS (26 Sep 2016) +# 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 +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 +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 + +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 +#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 +Neighbor list info ... + 1 neighbor list requests + 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 = 2.8 + binsize = 1.4 -> bins = 42 29 1 +Memory usage per processor = 2.48839 Mbytes +Step Temp E_pair Press f_10[3] f_10 + 0 25.701528 -29.143179 -1.2407285 3.2354571 1.0526316 + 100 26.269576 -29.713313 7.9052334 1.2742382 1.0304709 + 200 26.368336 -29.809962 1.6412462 1.2520776 1.0083102 + 300 26.479082 -29.920083 2.3678653 1.2299169 1.0193906 + 400 26.522239 -29.965537 6.6787858 1.1855956 1.0193906 + 500 25.725591 -29.168034 0.67065285 1.2520776 1.0083102 + 600 26.247693 -29.692706 7.9887712 1.3074792 1.0083102 + 700 26.237368 -29.676926 1.5987214 1.2409972 1.0083102 + 800 25.889643 -29.431589 4.6160859 1.2631579 1.0083102 + 900 23.635295 -27.372963 9.029962 1.1634349 1.0083102 + 1000 22.571904 -25.87422 1.8936085 1.1301939 1.0193906 + 1100 17.493795 -21.447274 9.502619 1.0858726 1.0193906 + 1200 17.214459 -20.726965 6.3578917 1.0304709 1.0193906 + 1300 16.424084 -19.757322 3.9028131 1.1191136 1.0083102 + 1400 15.026954 -18.109911 1.7623684 1.0858726 1.0193906 + 1500 13.640678 -16.740794 1.5347425 1.0858726 1.0193906 + 1600 13.618211 -16.610276 1.9480883 1.0747922 1.0083102 + 1700 13.266465 -16.300632 1.6890777 1.0637119 1.0193906 + 1800 12.178444 -15.175544 2.1018989 1.0304709 1.0083102 + 1900 12.131633 -15.075269 2.0174899 1.0526316 1.0193906 + 2000 12.290785 -15.185923 1.8747772 1.0415512 1.0193906 + 2100 12.02255 -14.947108 1.086185 1.0747922 1.0083102 + 2200 11.733238 -14.620414 0.93934447 1.0526316 1.0193906 + 2300 12.180779 -15.092283 1.1969416 1.0526316 1.0083102 + 2400 11.721247 -14.503377 1.3759878 1.1080332 1.0083102 + 2500 11.609116 -14.371603 2.0315139 1.0747922 1.0083102 + 2600 11.712503 -14.494711 1.7236598 1.0415512 1.0193906 + 2700 10.932816 -13.665751 1.2772732 1.0415512 1.0083102 + 2800 10.418752 -13.183889 1.2940564 1.0415512 1.0193906 + 2900 10.668297 -13.404525 0.90378659 1.0304709 1.0083102 + 3000 10.562215 -13.581566 1.0507999 1.0083102 1.0193906 + 3100 10.283188 -13.016565 1.0685664 1.0526316 1.0193906 + 3200 10.424678 -13.136756 1.4038511 1.0193906 1.0083102 + 3300 10.207304 -12.901323 1.3077174 1.0415512 1.0193906 + 3400 10.143301 -12.802915 1.2776266 1.0415512 1.0193906 + 3500 9.8449452 -12.507639 1.5455496 1.0637119 1.0083102 + 3600 9.5629038 -12.204164 0.84971204 1.0304709 1.0083102 + 3700 9.1851938 -11.809431 1.0102805 1.0304709 1.0193906 + 3800 9.3305969 -11.989086 0.69923461 1.0193906 1.0083102 + 3900 9.2415243 -11.880498 1.2471235 1.0637119 1.0193906 + 4000 8.8240051 -11.417696 0.60781901 1.0304709 1.0083102 + 4100 8.9126422 -11.503716 0.96900558 1.0083102 1.0083102 + 4200 8.3738185 -10.93925 0.84927158 1.0193906 1.0083102 + 4300 8.2401487 -10.90291 0.97775564 1.0083102 1.0083102 + 4400 8.061288 -10.722169 1.4106859 1.0193906 1.0193906 + 4500 7.8900038 -10.422818 0.67651486 1.0193906 1.0193906 + 4600 7.8306694 -10.363812 0.83437455 1.0193906 1.0193906 + 4700 8.1116499 -10.712008 0.58885383 1.0304709 1.0193906 + 4800 8.0508103 -10.576232 0.52562827 1.0193906 1.0083102 + 4900 7.8161815 -10.368333 0.89724847 1.0415512 1.0083102 + 5000 7.4940002 -9.9763835 1.215446 1.0304709 1.0083102 + 5100 7.9981403 -10.510786 1.0948502 1.0304709 1.0193906 + 5200 7.7674668 -10.259031 0.81850586 1.0304709 1.0193906 + 5300 7.9627913 -10.465018 0.75004253 1.0304709 1.0083102 + 5400 7.8093696 -10.371624 0.75451812 1.0193906 1.0083102 + 5500 8.1189569 -10.623288 0.91908416 1.0304709 1.0083102 + 5600 7.5970957 -10.070305 0.84265844 1.0415512 1.0083102 + 5700 7.4322203 -9.9176252 0.32608772 1.0304709 1.0083102 + 5800 7.8210607 -10.311444 0.95696619 1.0304709 1.0083102 + 5900 7.6181913 -10.111225 1.1341946 1.0193906 1.0083102 + 6000 7.2217555 -9.7122281 0.75858423 1.0637119 1.0083102 + 6100 7.3643302 -9.851242 0.5240439 1.0193906 1.0193906 + 6200 7.0281589 -9.4834454 0.59523945 1.0526316 1.0193906 + 6300 7.1383115 -9.6099868 0.87558078 1.0193906 1.0193906 + 6400 7.2136999 -9.6965877 0.88426542 1.0304709 1.0083102 + 6500 7.1710521 -9.7082917 1.2055959 1.0415512 1.0193906 + 6600 7.4150515 -9.9376614 0.48201097 1.0304709 1.0083102 + 6700 6.8701427 -9.3844769 0.72785561 1.0526316 1.0193906 + 6800 6.8486978 -9.3256413 0.93231327 1.0193906 1.0083102 + 6900 6.583533 -9.0068813 0.51281911 1.0193906 1.0193906 + 7000 6.7199396 -9.1773668 0.12636874 1.0193906 1.0083102 + 7100 6.5193695 -8.9553058 1.0423295 1.0083102 1.0193906 + 7200 6.4868896 -8.9090695 0.49867926 1.0083102 1.0193906 + 7300 6.2975635 -8.7775483 0.49072731 1.0415512 1.0083102 + 7400 6.4966155 -8.9410837 0.52952897 1.0193906 1.0083102 + 7500 6.7100139 -9.166691 0.82930078 1.0193906 1.0083102 + 7600 6.3569418 -8.7843554 0.93473251 1.0193906 1.0083102 + 7700 6.122789 -8.5434369 0.33725874 1.0526316 1.0083102 + 7800 6.0249595 -8.4453069 0.52784464 1.0193906 1.0083102 + 7900 6.6673238 -9.1166487 0.93753595 1.0193906 1.0083102 + 8000 6.4177253 -8.8896071 0.57421674 1.0193906 1.0193906 + 8100 5.965959 -8.3655023 0.42043964 1.0304709 1.0193906 + 8200 6.3325216 -8.758339 0.76723151 1.0193906 1.0193906 + 8300 6.4992751 -8.943922 0.86331769 1.0526316 1.0193906 + 8400 6.1834495 -8.6059885 0.43133079 1.0415512 1.0193906 + 8500 6.2567239 -8.6758815 0.8551113 1.0083102 1.0193906 + 8600 6.1232623 -8.5905174 0.6014726 1.0304709 1.0083102 + 8700 6.6650376 -9.0949995 0.46866086 1.0637119 1.0193906 + 8800 6.6103957 -9.0116868 0.84371859 1.0083102 1.0193906 + 8900 5.8867946 -8.3162884 0.64216189 1.0415512 1.0193906 + 9000 5.685369 -8.0652138 0.32067903 1.0304709 1.0083102 + 9100 6.2783881 -8.6826466 0.36419567 1.0415512 1.0304709 + 9200 6.0162211 -8.4584809 0.58707128 1.0083102 1.0083102 + 9300 5.9900511 -8.3949266 0.62037401 1.0304709 1.0193906 + 9400 6.2686573 -8.6713334 0.81204427 1.0415512 1.0083102 + 9500 6.0317917 -8.4325112 0.63221293 1.0304709 1.0193906 + 9600 5.8217003 -8.256407 0.816143 1.0304709 1.0083102 + 9700 5.6011023 -7.9966077 0.4114902 1.0304709 1.0193906 + 9800 5.6339982 -8.0317639 0.32315576 1.0083102 1.0083102 + 9900 5.8044743 -8.1942271 0.62892477 1.0193906 1.0083102 + 10000 6.1722678 -8.5642925 0.80423557 1.0304709 1.0083102 +Loop time of 0.39332 on 4 procs for 10000 steps with 361 atoms + +Performance: 10983420.832 tau/day, 25424.585 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 | 0.067888 | 0.075593 | 0.091022 | 3.3 | 19.22 +Neigh | 0.071147 | 0.075568 | 0.085203 | 2.1 | 19.21 +Comm | 0.10841 | 0.12918 | 0.14463 | 4.0 | 32.84 +Output | 0.0017445 | 0.001877 | 0.0022032 | 0.4 | 0.48 +Modify | 0.038837 | 0.039568 | 0.040469 | 0.3 | 10.06 +Other | | 0.07153 | | | 18.19 + +Nlocal: 90.25 ave 91 max 90 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 22.25 ave 27 max 16 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 268.25 ave 400 max 133 min +Histogram: 1 0 1 0 0 0 0 1 0 1 + +Total # of neighbors = 1073 +Ave neighs/atom = 2.9723 +Neighbor list builds = 3611 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/balance/log.27Sep16.balance.group.dynamic.g++.4 b/examples/balance/log.27Sep16.balance.group.dynamic.g++.4 new file mode 100644 index 0000000000..39cd51fac8 --- /dev/null +++ b/examples/balance/log.27Sep16.balance.group.dynamic.g++.4 @@ -0,0 +1,103 @@ +LAMMPS (26 Sep 2016) +# 3d Lennard-Jones melt + +units lj +atom_style atomic +processors * 1 1 + +variable factor index 1.0 + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 10 0 10 0 10 +create_box 3 box +Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) + 4 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4000 atoms +mass * 1.0 + +region long block 3 6 0 10 0 10 +set region long type 2 + 1400 settings made for type + +velocity all create 1.0 87287 + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 +pair_coeff * 2 1.0 1.0 5.0 + +neighbor 0.3 bin +neigh_modify every 2 delay 4 check yes + +group fast type 1 +2600 atoms in group fast +group slow type 2 +1400 atoms in group slow +balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor} # out weighted.txt +balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0 +Neighbor list info ... + 1 neighbor list requests + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.3 + ghost atom cutoff = 5.3 + binsize = 2.65 -> bins = 7 7 7 + rebalancing time: 0.000452042 seconds + iteration count = 2 + group weights: fast=1 slow=1 + initial/final max load/proc = 1200 1200 + initial/final imbalance factor = 1.2 1.2 + x cuts: 0 0.25 0.5 0.6875 1 + y cuts: 0 1 + z cuts: 0 1 +fix 0 all balance 10 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor} +fix 0 all balance 10 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0 + +fix 1 all nve + +#dump id all atom 50 dump.melt + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +thermo 50 +run 250 +Memory usage per processor = 2.9192 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137 + 50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 4738.2137 + 100 0.53411175 -6.249885 0 -5.4489177 -1.9317606 4738.2137 + 150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 4738.2137 + 200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 4738.2137 + 250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137 +Loop time of 1.48606 on 4 procs for 250 steps with 4000 atoms + +Performance: 72675.623 tau/day, 168.231 timesteps/s +99.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.23243 | 0.67 | 1.2235 | 47.4 | 45.09 +Neigh | 0.17043 | 0.18781 | 0.21572 | 4.1 | 12.64 +Comm | 0.036635 | 0.61802 | 1.0727 | 51.6 | 41.59 +Output | 0.00011992 | 0.00013161 | 0.00015426 | 0.1 | 0.01 +Modify | 0.005506 | 0.0055596 | 0.0056329 | 0.1 | 0.37 +Other | | 0.004531 | | | 0.30 + +Nlocal: 1000 ave 1001 max 999 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Nghost: 8727 ave 8761 max 8674 min +Histogram: 1 0 0 0 0 0 1 1 0 1 +Neighs: 149349 ave 260848 max 51191 min +Histogram: 1 1 0 0 0 0 1 0 0 1 + +Total # of neighbors = 597396 +Ave neighs/atom = 149.349 +Neighbor list builds = 25 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/balance/log.27Sep16.balance.group.static.g++.4 b/examples/balance/log.27Sep16.balance.group.static.g++.4 new file mode 100644 index 0000000000..f6ce53a60a --- /dev/null +++ b/examples/balance/log.27Sep16.balance.group.static.g++.4 @@ -0,0 +1,139 @@ +LAMMPS (26 Sep 2016) +# 3d Lennard-Jones melt + +units lj +atom_style atomic +processors * 1 1 + +variable factor index 1.0 + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 10 0 10 0 10 +create_box 3 box +Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) + 4 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4000 atoms +mass * 1.0 + +region long block 3 6 0 10 0 10 +set region long type 2 + 1400 settings made for type + +velocity all create 1.0 87287 + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 +pair_coeff * 2 1.0 1.0 5.0 + +neighbor 0.3 bin +neigh_modify every 2 delay 4 check yes + +balance 1.0 shift x 5 1.1 # out unweighted.txt +Neighbor list info ... + 1 neighbor list requests + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.3 + ghost atom cutoff = 5.3 + binsize = 2.65 -> bins = 7 7 7 + rebalancing time: 0.000433922 seconds + iteration count = 2 + initial/final max load/proc = 1200 1200 + initial/final imbalance factor = 1.2 1.2 + x cuts: 0 0.25 0.5 0.6875 1 + y cuts: 0 1 + z cuts: 0 1 + +balance 1.0 x uniform + rebalancing time: 0.000152826 seconds + iteration count = 0 + initial/final max load/proc = 1200 1200 + initial/final imbalance factor = 1.2 1.2 + x cuts: 0 0.25 0.5 0.75 1 + y cuts: 0 1 + z cuts: 0 1 + +variable weight atom (type==1)*1.0+(type==2)*v_factor +balance 1.0 shift x 5 1.1 weight var weight # out weighted_var.txt + rebalancing time: 0.000287056 seconds + iteration count = 2 + weight variable: weight + initial/final max load/proc = 1200 1200 + initial/final imbalance factor = 1.2 1.2 + x cuts: 0 0.25 0.5 0.6875 1 + y cuts: 0 1 + z cuts: 0 1 + +balance 1.0 x uniform + rebalancing time: 0.00011611 seconds + iteration count = 0 + initial/final max load/proc = 1200 1200 + initial/final imbalance factor = 1.2 1.2 + x cuts: 0 0.25 0.5 0.75 1 + y cuts: 0 1 + z cuts: 0 1 + +group fast type 1 +2600 atoms in group fast +group slow type 2 +1400 atoms in group slow +balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor} # out weighted_group.txt +balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0 + rebalancing time: 0.000248909 seconds + iteration count = 2 + group weights: fast=1 slow=1 + initial/final max load/proc = 1200 1200 + initial/final imbalance factor = 1.2 1.2 + x cuts: 0 0.25 0.5 0.6875 1 + y cuts: 0 1 + z cuts: 0 1 + +fix 1 all nve + +#dump id all atom 50 dump.melt + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +thermo 50 +run 250 +Memory usage per processor = 2.77892 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 -6.9453205 0 -5.4456955 -5.6812358 + 50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 + 100 0.53411175 -6.249885 0 -5.4489177 -1.9317606 + 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 1.41033 on 4 procs for 250 steps with 4000 atoms + +Performance: 76577.913 tau/day, 177.264 timesteps/s +98.7% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.33785 | 0.6592 | 1.1713 | 41.7 | 46.74 +Neigh | 0.14133 | 0.17129 | 0.19681 | 5.6 | 12.15 +Comm | 0.039078 | 0.57085 | 0.87566 | 45.3 | 40.48 +Output | 0.00022721 | 0.00024492 | 0.00026417 | 0.1 | 0.02 +Modify | 0.0025113 | 0.0033261 | 0.0040808 | 1.0 | 0.24 +Other | | 0.005427 | | | 0.38 + +Nlocal: 1000 ave 1263 max 712 min +Histogram: 1 0 0 0 1 0 1 0 0 1 +Nghost: 8711.5 ave 9045 max 8325 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Neighs: 149325 ave 275165 max 77227 min +Histogram: 2 0 0 0 1 0 0 0 0 1 + +Total # of neighbors = 597299 +Ave neighs/atom = 149.325 +Neighbor list builds = 23 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/balance/log.27Sep16.balance.kspace.g++.4 b/examples/balance/log.27Sep16.balance.kspace.g++.4 new file mode 100644 index 0000000000..fae56f81b7 --- /dev/null +++ b/examples/balance/log.27Sep16.balance.kspace.g++.4 @@ -0,0 +1,110 @@ +LAMMPS (26 Sep 2016) +# 3d Lennard-Jones melt + +units lj +#atom_style charge +processors * 1 1 + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 10 0 10 0 10 +create_box 3 box +Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) + 4 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4000 atoms +mass * 1.0 + +region long block 3 6 0 10 0 10 +set region long type 2 + 1400 settings made for type +#set type 1:2 charge 0.0 + +velocity all create 1.0 87287 + +pair_style lj/long/coul/long long off 2.5 +pair_coeff * * 1.0 1.0 2.5 +pair_coeff * 2 1.0 1.0 5.0 + +kspace_style pppm/disp 1.0e-4 +kspace_modify gewald/disp 0.1 + +neighbor 0.3 bin +neigh_modify every 2 delay 4 check yes + +group fast type 1 +2600 atoms in group fast +group slow type 2 +1400 atoms in group slow +fix 0 all balance 20 1.0 shift x 5 1.0 weight group 2 fast 1.0 slow 2.0 weight time 0.66 + +fix 1 all nve + +#dump id all atom 50 dump.melt + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +thermo 50 +run 500 +PPPMDisp initialization ... + Dispersion G vector (1/distance) = 0.1 + Dispersion grid = 2 2 2 + Dispersion stencil order = 5 + Dispersion estimated absolute RMS force accuracy = 1.01251 + Dispersion estimated absolute real space RMS force accuracy = 1.01251 + Dispersion estimated absolute kspace RMS force accuracy = 7.29446e-07 + Disperion estimated relative force accuracy = 1.01251 + using double precision FFTs + 3d grid and FFT values/proc dispersion = 294 4 +Neighbor list info ... + 1 neighbor list requests + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.3 + ghost atom cutoff = 5.3 + binsize = 2.65 -> bins = 7 7 7 +Memory usage per processor = 3.32692 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1 52.148338 0 53.647963 94.09503 4738.2137 + 50 17.850656 42.620113 0 69.389403 142.80556 4738.2137 + 100 9.4607189 49.700118 0 63.887649 117.51739 4738.2137 + 150 13.992056 47.731988 0 68.714825 140.56926 4738.2137 + 200 11.617635 52.509395 0 69.931491 142.6933 4738.2137 + 250 13.536262 48.330072 0 68.629389 133.91619 4738.2137 + 300 12.619724 50.326376 0 69.25123 132.46494 4738.2137 + 350 14.513005 50.110693 0 71.874758 143.39284 4738.2137 + 400 12.429702 49.690909 0 68.3308 130.0808 4738.2137 + 450 13.928225 50.969523 0 71.856637 144.44675 4738.2137 + 500 13.286368 50.355522 0 70.280091 137.2389 4738.2137 +Loop time of 4.79482 on 4 procs for 500 steps with 4000 atoms + +Performance: 45048.596 tau/day, 104.279 timesteps/s +99.1% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.85927 | 1.571 | 2.2092 | 51.0 | 32.76 +Kspace | 0.61247 | 1.982 | 3.2697 | 85.3 | 41.34 +Neigh | 0.2976 | 0.98099 | 1.8525 | 68.1 | 20.46 +Comm | 0.090759 | 0.23335 | 0.34356 | 22.4 | 4.87 +Output | 0.00027442 | 0.00034857 | 0.0004065 | 0.3 | 0.01 +Modify | 0.013081 | 0.016089 | 0.0201 | 2.3 | 0.34 +Other | | 0.01104 | | | 0.23 + +Nlocal: 1000 ave 1853 max 359 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Nghost: 7773.5 ave 9196 max 6355 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 127368 ave 180948 max 71698 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 509471 +Ave neighs/atom = 127.368 +Neighbor list builds = 124 +Dangerous builds = 97 +Total wall time: 0:00:04 diff --git a/examples/balance/log.27Sep16.balance.neigh.dynamic.g++.4 b/examples/balance/log.27Sep16.balance.neigh.dynamic.g++.4 new file mode 100644 index 0000000000..68e05d454c --- /dev/null +++ b/examples/balance/log.27Sep16.balance.neigh.dynamic.g++.4 @@ -0,0 +1,221 @@ +LAMMPS (26 Sep 2016) +# 3d Lennard-Jones melt + +units lj +atom_style atomic +processors * 1 1 + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 10 0 10 0 10 +create_box 3 box +Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) + 4 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4000 atoms +mass * 1.0 + +region long block 3 6 0 10 0 10 +set region long type 2 + 1400 settings made for type + +velocity all create 1.0 87287 + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 +pair_coeff * 2 1.0 1.0 5.0 + +neighbor 0.3 bin +neigh_modify every 2 delay 4 check yes +fix p all property/atom d_WEIGHT +fix 0 all balance 50 1.0 shift x 5 1.0 weight neigh 0.8 weight store WEIGHT +compute p all property/atom d_WEIGHT +variable maximb equal f_0[1] +variable iter equal f_0[2] +variable prev equal f_0[3] +variable final equal f_0 + +#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}" + +fix 1 all nve + +#dump id all atom 50 dump.melt +#dump id all custom 50 dump.lammpstrj id type x y z c_p + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mp4 c_p type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 amap 0.0 2.0 cf 0.1 3 min blue 0.5 green max red + +thermo 50 +run 500 +Neighbor list info ... + 1 neighbor list requests + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.3 + ghost atom cutoff = 5.3 + binsize = 2.65 -> bins = 7 7 7 +WARNING: No suitable neighbor list found. Neighbor weighted balancing skipped (../imbalance_neigh.cpp:65) +Memory usage per processor = 3.0442 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137 + 50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 4738.2137 + 100 0.53411175 -6.249885 0 -5.4489177 -1.9317606 4738.2137 + 150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 4738.2137 + 200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 4738.2137 + 250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137 + 300 0.5477618 -6.2678071 0 -5.4463698 -1.997842 4738.2137 + 350 0.55600296 -6.2801497 0 -5.4463538 -2.0394056 4738.2137 + 400 0.53241503 -6.2453665 0 -5.4469436 -1.878594 4738.2137 + 450 0.5439158 -6.2623 0 -5.4466302 -1.9744161 4738.2137 + 500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137 +Loop time of 2.27598 on 4 procs for 500 steps with 4000 atoms + +Performance: 94904.173 tau/day, 219.686 timesteps/s +99.4% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.1158 | 1.4132 | 1.6545 | 19.0 | 62.09 +Neigh | 0.25541 | 0.38197 | 0.55281 | 20.3 | 16.78 +Comm | 0.33626 | 0.46086 | 0.58471 | 14.7 | 20.25 +Output | 0.00030327 | 0.00033396 | 0.0003922 | 0.2 | 0.01 +Modify | 0.0061643 | 0.0082641 | 0.011169 | 2.4 | 0.36 +Other | | 0.01137 | | | 0.50 + +Nlocal: 1000 ave 1551 max 604 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Nghost: 8754.75 ave 9849 max 8074 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Neighs: 149308 ave 163995 max 129030 min +Histogram: 1 0 0 1 0 0 0 0 0 2 + +Total # of neighbors = 597231 +Ave neighs/atom = 149.308 +Neighbor list builds = 50 +Dangerous builds = 0 +run 500 +Memory usage per processor = 3.06519 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137 + 550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834 4738.2137 + 600 0.54275982 -6.2616799 0 -5.4477437 -1.9939993 4738.2137 + 650 0.54526651 -6.265098 0 -5.4474027 -2.0303672 4738.2137 + 700 0.54369381 -6.263201 0 -5.4478642 -1.9921967 4738.2137 + 750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675 4738.2137 + 800 0.55061744 -6.2725556 0 -5.4468359 -2.0100922 4738.2137 + 850 0.55371614 -6.2763992 0 -5.4460326 -2.0065329 4738.2137 + 900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122 4738.2137 + 950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278 4738.2137 + 1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137 +Loop time of 2.14853 on 4 procs for 500 steps with 4000 atoms + +Performance: 100533.652 tau/day, 232.717 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 | 1.1688 | 1.3591 | 1.5126 | 13.1 | 63.26 +Neigh | 0.24981 | 0.38774 | 0.57835 | 22.5 | 18.05 +Comm | 0.36101 | 0.38157 | 0.41179 | 3.0 | 17.76 +Output | 0.00031686 | 0.00034499 | 0.00040627 | 0.2 | 0.02 +Modify | 0.0059092 | 0.0082516 | 0.011432 | 2.6 | 0.38 +Other | | 0.01149 | | | 0.53 + +Nlocal: 1000 ave 1559 max 601 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Nghost: 8717.25 ave 9789 max 8011 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Neighs: 150170 ave 165071 max 129263 min +Histogram: 1 0 0 1 0 0 0 0 0 2 + +Total # of neighbors = 600678 +Ave neighs/atom = 150.169 +Neighbor list builds = 53 +Dangerous builds = 0 +run 500 +Memory usage per processor = 3.06519 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137 + 1050 0.54629742 -6.2657526 0 -5.4465113 -1.945821 4738.2137 + 1100 0.55427881 -6.2781733 0 -5.446963 -2.0021027 4738.2137 + 1150 0.54730654 -6.267257 0 -5.4465025 -1.9420678 4738.2137 + 1200 0.5388281 -6.2547963 0 -5.4467562 -1.890178 4738.2137 + 1250 0.54848768 -6.2694237 0 -5.4468979 -1.9636797 4738.2137 + 1300 0.54134321 -6.2590728 0 -5.447261 -1.9170271 4738.2137 + 1350 0.53564389 -6.2501521 0 -5.4468871 -1.8642306 4738.2137 + 1400 0.53726925 -6.2518379 0 -5.4461355 -1.8544028 4738.2137 + 1450 0.54525935 -6.2632653 0 -5.4455808 -1.9072158 4738.2137 + 1500 0.54223342 -6.2591056 0 -5.4459588 -1.886698 4738.2137 +Loop time of 2.13806 on 4 procs for 500 steps with 4000 atoms + +Performance: 101026.160 tau/day, 233.857 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 | 1.1911 | 1.3674 | 1.5133 | 12.4 | 63.95 +Neigh | 0.2394 | 0.37334 | 0.55622 | 22.2 | 17.46 +Comm | 0.36084 | 0.37761 | 0.409 | 3.0 | 17.66 +Output | 0.00030899 | 0.00033534 | 0.00039768 | 0.2 | 0.02 +Modify | 0.0060141 | 0.0083458 | 0.011389 | 2.6 | 0.39 +Other | | 0.01105 | | | 0.52 + +Nlocal: 1000 ave 1545 max 604 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Nghost: 8704 ave 9801 max 7983 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Neighs: 150494 ave 165851 max 129789 min +Histogram: 1 0 0 1 0 0 0 0 0 2 + +Total # of neighbors = 601974 +Ave neighs/atom = 150.494 +Neighbor list builds = 51 +Dangerous builds = 0 +run 500 +Memory usage per processor = 3.06519 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 1500 0.54223342 -6.2591056 0 -5.4459588 -1.886698 4738.2137 + 1550 0.55327017 -6.2750125 0 -5.4453147 -1.9506581 4738.2137 + 1600 0.54419032 -6.2612626 0 -5.4451812 -1.8559458 4738.2137 + 1650 0.54710059 -6.2661984 0 -5.4457527 -1.8882842 4738.2137 + 1700 0.53665689 -6.2504959 0 -5.4457118 -1.8067985 4738.2137 + 1750 0.54864916 -6.2681196 0 -5.4453516 -1.8662894 4738.2137 + 1800 0.54476391 -6.2615108 0 -5.4445692 -1.8352746 4738.2137 + 1850 0.54142945 -6.2555553 0 -5.4436142 -1.8005732 4738.2137 + 1900 0.53992253 -6.2541407 0 -5.4444594 -1.7768992 4738.2137 + 1950 0.54663678 -6.2640967 0 -5.4443465 -1.7945736 4738.2137 + 2000 0.54563235 -6.2626431 0 -5.4443992 -1.807693 4738.2137 +Loop time of 2.18212 on 4 procs for 500 steps with 4000 atoms + +Performance: 98986.300 tau/day, 229.135 timesteps/s +99.7% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.1776 | 1.3712 | 1.5256 | 13.4 | 62.84 +Neigh | 0.26314 | 0.4065 | 0.59956 | 22.6 | 18.63 +Comm | 0.36859 | 0.3845 | 0.41286 | 2.7 | 17.62 +Output | 0.00031281 | 0.00033575 | 0.00039792 | 0.2 | 0.02 +Modify | 0.0058827 | 0.0082896 | 0.011639 | 2.7 | 0.38 +Other | | 0.01133 | | | 0.52 + +Nlocal: 1000 ave 1544 max 605 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Nghost: 8676.25 ave 9831 max 7985 min +Histogram: 2 0 0 0 1 0 0 0 0 1 +Neighs: 151653 ave 166956 max 130753 min +Histogram: 1 0 0 1 0 0 0 0 0 2 + +Total # of neighbors = 606611 +Ave neighs/atom = 151.653 +Neighbor list builds = 56 +Dangerous builds = 0 + +Total wall time: 0:00:08 diff --git a/examples/balance/log.27Sep16.balance.neigh.rcb.g++.4 b/examples/balance/log.27Sep16.balance.neigh.rcb.g++.4 new file mode 100644 index 0000000000..76a7b472a5 --- /dev/null +++ b/examples/balance/log.27Sep16.balance.neigh.rcb.g++.4 @@ -0,0 +1,134 @@ +LAMMPS (26 Sep 2016) +# 3d Lennard-Jones melt + +units lj +atom_style atomic +processors * 1 1 + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 10 0 10 0 10 +create_box 3 box +Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) + 4 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4000 atoms +mass * 1.0 + +region long block 3 6 0 10 0 10 +set region long type 2 + 1400 settings made for type + +velocity all create 1.0 87287 + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 +pair_coeff * 2 1.0 1.0 5.0 + +comm_style tiled + +neighbor 0.3 bin +neigh_modify every 2 delay 4 check yes +fix p all property/atom d_WEIGHT +fix 0 all balance 50 1.0 rcb weight neigh 0.8 weight store WEIGHT +compute p all property/atom d_WEIGHT +variable maximb equal f_0[1] +variable iter equal f_0[2] +variable prev equal f_0[3] +variable final equal f_0 + +#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}" + +fix 1 all nve + +#dump id all atom 50 dump.melt +#dump id all custom 50 dump.lammpstrj id type x y z c_p + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +thermo 50 + +run 250 +Neighbor list info ... + 1 neighbor list requests + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.3 + ghost atom cutoff = 5.3 + binsize = 2.65 -> bins = 7 7 7 +WARNING: No suitable neighbor list found. Neighbor weighted balancing skipped (../imbalance_neigh.cpp:65) +Memory usage per processor = 2.90262 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137 + 50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 4738.2137 + 100 0.53411175 -6.249885 0 -5.4489177 -1.9317606 4738.2137 + 150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 4738.2137 + 200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 4738.2137 + 250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137 +Loop time of 0.943947 on 4 procs for 250 steps with 4000 atoms + +Performance: 114413.252 tau/day, 264.845 timesteps/s +99.4% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.64601 | 0.66027 | 0.67403 | 1.2 | 69.95 +Neigh | 0.18111 | 0.18828 | 0.1953 | 1.2 | 19.95 +Comm | 0.072217 | 0.084395 | 0.096822 | 3.4 | 8.94 +Output | 0.00016904 | 0.00018668 | 0.00020409 | 0.1 | 0.02 +Modify | 0.005301 | 0.0055165 | 0.0056343 | 0.2 | 0.58 +Other | | 0.005294 | | | 0.56 + +Nlocal: 1000 ave 1004 max 996 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Nghost: 7674 ave 7678 max 7668 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +Neighs: 149349 ave 150214 max 148735 min +Histogram: 1 0 1 0 1 0 0 0 0 1 + +Total # of neighbors = 597396 +Ave neighs/atom = 149.349 +Neighbor list builds = 25 +Dangerous builds = 0 +run 250 +Memory usage per processor = 2.9031 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137 + 300 0.5477618 -6.2678071 0 -5.4463698 -1.997842 4738.2137 + 350 0.55600296 -6.2801497 0 -5.4463538 -2.0394056 4738.2137 + 400 0.53241503 -6.2453665 0 -5.4469436 -1.878594 4738.2137 + 450 0.5439158 -6.2623 0 -5.4466302 -1.9744161 4738.2137 + 500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137 +Loop time of 0.886707 on 4 procs for 250 steps with 4000 atoms + +Performance: 121798.994 tau/day, 281.942 timesteps/s +99.7% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.6277 | 0.63292 | 0.64433 | 0.8 | 71.38 +Neigh | 0.1778 | 0.17937 | 0.18309 | 0.5 | 20.23 +Comm | 0.05461 | 0.06445 | 0.070518 | 2.3 | 7.27 +Output | 0.00015926 | 0.00017142 | 0.00018311 | 0.1 | 0.02 +Modify | 0.0050013 | 0.0050754 | 0.0051844 | 0.1 | 0.57 +Other | | 0.004719 | | | 0.53 + +Nlocal: 1000 ave 1008 max 990 min +Histogram: 1 0 0 1 0 0 0 0 1 1 +Nghost: 7665.5 ave 7675 max 7650 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Neighs: 149308 ave 149883 max 148467 min +Histogram: 1 0 0 0 1 0 0 0 1 1 + +Total # of neighbors = 597231 +Ave neighs/atom = 149.308 +Neighbor list builds = 25 +Dangerous builds = 0 + +Total wall time: 0:00:01 diff --git a/examples/balance/log.27Sep16.balance.neigh.static.g++.4 b/examples/balance/log.27Sep16.balance.neigh.static.g++.4 new file mode 100644 index 0000000000..d082435361 --- /dev/null +++ b/examples/balance/log.27Sep16.balance.neigh.static.g++.4 @@ -0,0 +1,207 @@ +LAMMPS (26 Sep 2016) +# 3d Lennard-Jones melt + +units lj +atom_style atomic +processors * 1 1 + +variable factor index 1.0 + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 10 0 10 0 10 +create_box 3 box +Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) + 4 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4000 atoms +mass * 1.0 + +region long block 3 6 0 10 0 10 +set region long type 2 + 1400 settings made for type + +velocity all create 1.0 87287 + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 +pair_coeff * 2 1.0 1.0 5.0 + +neighbor 0.3 bin +neigh_modify every 2 delay 4 check yes + +balance 1.0 shift x 10 1.0 weight neigh 0.8 # out weighted_var.txt +Neighbor list info ... + 1 neighbor list requests + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.3 + ghost atom cutoff = 5.3 + binsize = 2.65 -> bins = 7 7 7 +WARNING: No suitable neighbor list found. Neighbor weighted balancing skipped (../imbalance_neigh.cpp:65) + rebalancing time: 0.00040102 seconds + iteration count = 3 + neigh weight factor: 0.8 + initial/final max load/proc = 1200 1000 + initial/final imbalance factor = 1.2 1 + x cuts: 0 0.25 0.5 0.71875 1 + y cuts: 0 1 + z cuts: 0 1 + +fix 1 all nve + +#dump id all atom 50 dump.melt + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +thermo 50 +run 250 post no +Memory usage per processor = 2.77892 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 -6.9453205 0 -5.4456955 -5.6812358 + 50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 + 100 0.53411175 -6.249885 0 -5.4489177 -1.9317606 + 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 1.42566 on 4 procs for 250 steps with 4000 atoms + +99.0% CPU use with 4 MPI tasks x no OpenMP threads +balance 1.0 shift x 10 1.0 weight neigh 0.8 + rebalancing time: 0.000426054 seconds + iteration count = 10 + neigh weight factor: 0.8 + initial/final max load/proc = 1687.06 1002.87 + initial/final imbalance factor = 1.68662 1.0026 + x cuts: 0 0.306885 0.452881 0.599335 1 + y cuts: 0 1 + z cuts: 0 1 +run 250 post no +Memory usage per processor = 2.7999 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 + 350 0.55600296 -6.2801497 0 -5.4463538 -2.0394056 + 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 1.02512 on 4 procs for 250 steps with 4000 atoms + +99.4% CPU use with 4 MPI tasks x no OpenMP threads +balance 1.0 shift x 10 1.0 weight neigh 0.8 + rebalancing time: 0.000252008 seconds + iteration count = 10 + neigh weight factor: 0.8 + initial/final max load/proc = 1054.41 1008.56 + initial/final imbalance factor = 1.05567 1.00976 + x cuts: 0 0.303588 0.449887 0.597189 1 + y cuts: 0 1 + z cuts: 0 1 +run 250 post no +Memory usage per processor = 2.7999 Mbytes +Step Temp E_pair E_mol TotEng Press + 500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 + 550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834 + 600 0.54275982 -6.2616799 0 -5.4477437 -1.9939993 + 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 1.03672 on 4 procs for 250 steps with 4000 atoms + +99.5% CPU use with 4 MPI tasks x no OpenMP threads +balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6 + rebalancing time: 0.000267982 seconds + iteration count = 10 + neigh weight factor: 0.8 + time weight factor: 0.6 + initial/final max load/proc = 1393.27 1116.61 + initial/final imbalance factor = 1.25201 1.0034 + x cuts: 0 0.337163 0.448601 0.555904 1 + y cuts: 0 1 + z cuts: 0 1 +run 250 +Memory usage per processor = 2.7999 Mbytes +Step Temp E_pair E_mol TotEng Press + 750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675 + 800 0.55061744 -6.2725556 0 -5.4468359 -2.0100922 + 850 0.55371614 -6.2763992 0 -5.4460326 -2.0065329 + 900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122 + 950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278 + 1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 +Loop time of 1.07042 on 4 procs for 250 steps with 4000 atoms + +Performance: 100895.237 tau/day, 233.554 timesteps/s +99.3% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.56894 | 0.64706 | 0.72522 | 8.1 | 60.45 +Neigh | 0.091286 | 0.17756 | 0.29256 | 20.9 | 16.59 +Comm | 0.042178 | 0.23721 | 0.40194 | 31.6 | 22.16 +Output | 0.00012493 | 0.0001505 | 0.00017571 | 0.1 | 0.01 +Modify | 0.0016253 | 0.0032219 | 0.0054028 | 2.9 | 0.30 +Other | | 0.005214 | | | 0.49 + +Nlocal: 1000 ave 1695 max 489 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Nghost: 8733.5 ave 10199 max 7650 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Neighs: 150170 ave 166473 max 132232 min +Histogram: 1 1 0 0 0 0 0 0 0 2 + +Total # of neighbors = 600681 +Ave neighs/atom = 150.17 +Neighbor list builds = 25 +Dangerous builds = 0 +balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6 + rebalancing time: 0.000238895 seconds + iteration count = 10 + neigh weight factor: 0.8 + time weight factor: 0.6 + initial/final max load/proc = 1167.62 1095.43 + initial/final imbalance factor = 1.07395 1.00755 + x cuts: 0 0.345978 0.449963 0.551398 1 + y cuts: 0 1 + z cuts: 0 1 +run 250 +Memory usage per processor = 2.7999 Mbytes +Step Temp E_pair E_mol TotEng Press + 1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 + 1050 0.54629742 -6.2657526 0 -5.4465113 -1.945821 + 1100 0.55427881 -6.2781733 0 -5.446963 -2.0021027 + 1150 0.54730654 -6.267257 0 -5.4465025 -1.9420678 + 1200 0.5388281 -6.2547963 0 -5.4467562 -1.890178 + 1250 0.54848768 -6.2694237 0 -5.4468979 -1.9636797 +Loop time of 1.11596 on 4 procs for 250 steps with 4000 atoms + +Performance: 96777.859 tau/day, 224.023 timesteps/s +99.4% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.56315 | 0.66085 | 0.76319 | 10.9 | 59.22 +Neigh | 0.085606 | 0.18033 | 0.29805 | 21.9 | 16.16 +Comm | 0.044225 | 0.2661 | 0.4596 | 35.4 | 23.84 +Output | 0.00015068 | 0.0001756 | 0.00020194 | 0.1 | 0.02 +Modify | 0.0015557 | 0.0032289 | 0.0054245 | 3.0 | 0.29 +Other | | 0.005279 | | | 0.47 + +Nlocal: 1000 ave 1694 max 462 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Nghost: 8755.25 ave 10227 max 7675 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Neighs: 149995 ave 173733 max 125545 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 599979 +Ave neighs/atom = 149.995 +Neighbor list builds = 25 +Dangerous builds = 0 + +Total wall time: 0:00:05 diff --git a/examples/balance/log.27Sep16.balance.var.dynamic.g++.2 b/examples/balance/log.27Sep16.balance.var.dynamic.g++.2 new file mode 100644 index 0000000000..776ff847a5 --- /dev/null +++ b/examples/balance/log.27Sep16.balance.var.dynamic.g++.2 @@ -0,0 +1,250 @@ +LAMMPS (26 Sep 2016) +# 3d Lennard-Jones melt + +units lj +atom_style atomic +processors * 1 1 + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 10 0 10 0 10 +create_box 3 box +Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) + 2 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4000 atoms +mass * 1.0 + +region long block 3 6 0 10 0 10 +set region long type 2 + 1400 settings made for type + +velocity all create 1.0 87287 + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 +pair_coeff * 2 1.0 1.0 5.0 + +neighbor 0.3 bin +neigh_modify every 2 delay 4 check yes +fix p all property/atom d_WEIGHT +compute p all property/atom d_WEIGHT + +group fast type 1 +2600 atoms in group fast +group slow type 2 +1400 atoms in group slow +balance 1.0 shift x 10 1.0 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT +Neighbor list info ... + 1 neighbor list requests + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.3 + ghost atom cutoff = 5.3 + binsize = 2.65 -> bins = 7 7 7 + rebalancing time: 0.000465155 seconds + iteration count = 10 + group weights: fast=0.8 slow=2.5 + storing weight in atom property d_WEIGHT + initial/final max load/proc = 2960 3120 + initial/final imbalance factor = 1.06093 1.11828 + x cuts: 0 0.449707 1 + y cuts: 0 1 + z cuts: 0 1 +variable lastweight atom c_p + +fix 0 all balance 50 1.0 shift x 10 1.0 weight var lastweight weight time 0.5 weight store WEIGHT +variable maximb equal f_0[1] +variable iter equal f_0[2] +variable prev equal f_0[3] +variable final equal f_0 + +#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}" + +fix 1 all nve + +#dump id all atom 50 dump.melt +#dump id all custom 50 dump.lammpstrj id type x y z c_p + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +thermo 50 +run 500 +Memory usage per processor = 3.23652 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137 + 50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039 4738.2137 + 100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885 4738.2137 + 150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162 4738.2137 + 200 0.536665 -6.2530113 0 -5.448215 -1.933468 4738.2137 + 250 0.55006273 -6.27163 0 -5.4467422 -2.0438847 4738.2137 + 300 0.55111476 -6.2727642 0 -5.4462987 -2.0384873 4738.2137 + 350 0.55211503 -6.274054 0 -5.4460885 -2.0116976 4738.2137 + 400 0.54638463 -6.2661715 0 -5.4467995 -1.992248 4738.2137 + 450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747 4738.2137 + 500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137 +Loop time of 3.69088 on 2 procs for 500 steps with 4000 atoms + +Performance: 58522.605 tau/day, 135.469 timesteps/s +99.7% CPU use with 2 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.3504 | 2.5517 | 2.7529 | 12.6 | 69.13 +Neigh | 0.64397 | 0.73493 | 0.82589 | 10.6 | 19.91 +Comm | 0.084433 | 0.37799 | 0.67156 | 47.7 | 10.24 +Output | 0.00024199 | 0.00026727 | 0.00029254 | 0.2 | 0.01 +Modify | 0.013371 | 0.014984 | 0.016598 | 1.3 | 0.41 +Other | | 0.01102 | | | 0.30 + +Nlocal: 2000 ave 2358 max 1642 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 10463 ave 11178 max 9748 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 298070 ave 345748 max 250391 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 596139 +Ave neighs/atom = 149.035 +Neighbor list builds = 51 +Dangerous builds = 0 +run 500 +Memory usage per processor = 3.24081 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137 + 550 0.54137926 -6.2592773 0 -5.4474115 -1.9770236 4738.2137 + 600 0.54022886 -6.2573307 0 -5.44719 -1.9619637 4738.2137 + 650 0.54709009 -6.2678862 0 -5.4474562 -1.9958342 4738.2137 + 700 0.54590044 -6.2656903 0 -5.4470444 -1.9957108 4738.2137 + 750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523 4738.2137 + 800 0.5520987 -6.2739184 0 -5.4459774 -2.0084991 4738.2137 + 850 0.54963958 -6.2702473 0 -5.445994 -1.9740031 4738.2137 + 900 0.54390586 -6.2615476 0 -5.4458927 -1.9400871 4738.2137 + 950 0.54741732 -6.2665755 0 -5.4456548 -1.9466417 4738.2137 + 1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137 +Loop time of 4.04546 on 2 procs for 500 steps with 4000 atoms + +Performance: 53393.133 tau/day, 123.595 timesteps/s +99.4% CPU use with 2 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.0718 | 2.5709 | 3.0701 | 31.1 | 63.55 +Neigh | 0.58891 | 0.73311 | 0.87732 | 16.8 | 18.12 +Comm | 0.068946 | 0.71436 | 1.3598 | 76.4 | 17.66 +Output | 0.00024986 | 0.00027978 | 0.00030971 | 0.2 | 0.01 +Modify | 0.012742 | 0.015146 | 0.01755 | 2.0 | 0.37 +Other | | 0.01163 | | | 0.29 + +Nlocal: 2000 ave 2384 max 1616 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 10412.5 ave 11172 max 9653 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 300836 ave 358757 max 242914 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 601671 +Ave neighs/atom = 150.418 +Neighbor list builds = 51 +Dangerous builds = 0 + +balance 1.0 shift x 10 1.0 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT + rebalancing time: 0.000392914 seconds + iteration count = 10 + group weights: fast=0.8 slow=2.5 + storing weight in atom property d_WEIGHT + initial/final max load/proc = 3464.4 2800.6 + initial/final imbalance factor = 1.24172 1.0038 + x cuts: 0 0.454927 1 + y cuts: 0 1 + z cuts: 0 1 + +fix 0 all balance 50 1.0 shift x 5 1.0 weight var lastweight weight neigh 0.5 weight store WEIGHT + +run 500 +Memory usage per processor = 3.24081 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137 + 1050 0.54633412 -6.2656384 0 -5.4463421 -1.9012895 4738.2137 + 1100 0.54325667 -6.2612166 0 -5.4465353 -1.8870463 4738.2137 + 1150 0.55057583 -6.2719187 0 -5.4462614 -1.9575881 4738.2137 + 1200 0.53728175 -6.251744 0 -5.4460228 -1.8124097 4738.2137 + 1250 0.54077561 -6.2567544 0 -5.4457938 -1.8418134 4738.2137 + 1300 0.54430333 -6.260995 0 -5.4447442 -1.856351 4738.2137 + 1350 0.55097839 -6.2715909 0 -5.4453299 -1.9014337 4738.2137 + 1400 0.53858139 -6.2526781 0 -5.445008 -1.7965773 4738.2137 + 1450 0.54218439 -6.2574683 0 -5.444395 -1.7901189 4738.2137 + 1500 0.54200616 -6.2571433 0 -5.4443373 -1.8000345 4738.2137 +Loop time of 3.50707 on 2 procs for 500 steps with 4000 atoms + +Performance: 61589.821 tau/day, 142.569 timesteps/s +99.8% CPU use with 2 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.4976 | 2.5822 | 2.6669 | 5.3 | 73.63 +Neigh | 0.69706 | 0.73285 | 0.76865 | 4.2 | 20.90 +Comm | 0.11878 | 0.16671 | 0.21464 | 11.7 | 4.75 +Output | 0.00026321 | 0.00028443 | 0.00030565 | 0.1 | 0.01 +Modify | 0.013662 | 0.014432 | 0.015203 | 0.6 | 0.41 +Other | | 0.01054 | | | 0.30 + +Nlocal: 2000 ave 2113 max 1887 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 10348.5 ave 10873 max 9824 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 302958 ave 314826 max 291091 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 605917 +Ave neighs/atom = 151.479 +Neighbor list builds = 51 +Dangerous builds = 0 +run 500 +Memory usage per processor = 3.24081 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 1500 0.54200616 -6.2571433 0 -5.4443373 -1.8000345 4738.2137 + 1550 0.5371361 -6.250403 0 -5.4449003 -1.7647032 4738.2137 + 1600 0.54679572 -6.2646443 0 -5.4446558 -1.8115723 4738.2137 + 1650 0.53806586 -6.2519009 0 -5.4450039 -1.7409151 4738.2137 + 1700 0.53479442 -6.2469034 0 -5.4449123 -1.7162447 4738.2137 + 1750 0.53714075 -6.2506513 0 -5.4451416 -1.7340207 4738.2137 + 1800 0.52750518 -6.2358818 0 -5.4448219 -1.6875359 4738.2137 + 1850 0.54585315 -6.2629365 0 -5.4443615 -1.7758587 4738.2137 + 1900 0.53011039 -6.238762 0 -5.4437952 -1.6381988 4738.2137 + 1950 0.54287744 -6.2583143 0 -5.4442018 -1.7367676 4738.2137 + 2000 0.52770954 -6.2349628 0 -5.4435964 -1.5593554 4738.2137 +Loop time of 3.46214 on 2 procs for 500 steps with 4000 atoms + +Performance: 62389.230 tau/day, 144.420 timesteps/s +99.9% CPU use with 2 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.5495 | 2.5809 | 2.6123 | 2.0 | 74.55 +Neigh | 0.68762 | 0.72466 | 0.7617 | 4.4 | 20.93 +Comm | 0.12518 | 0.13173 | 0.13829 | 1.8 | 3.80 +Output | 0.00024581 | 0.00026357 | 0.00028133 | 0.1 | 0.01 +Modify | 0.013486 | 0.014313 | 0.015139 | 0.7 | 0.41 +Other | | 0.01028 | | | 0.30 + +Nlocal: 2000 ave 2135 max 1865 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 10311.5 ave 10838 max 9785 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 303996 ave 309135 max 298857 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 607992 +Ave neighs/atom = 151.998 +Neighbor list builds = 51 +Dangerous builds = 0 +Total wall time: 0:00:14 diff --git a/examples/balance/runnew.sh b/examples/balance/runnew.sh deleted file mode 100644 index 8329c2a22d..0000000000 --- a/examples/balance/runnew.sh +++ /dev/null @@ -1,42 +0,0 @@ -# ------------ -# existing scripts - -mpirun -np 4 /home/sjplimp/lammps/src/lmp_g++ < in.balance -mv log.lammps log.new.balance.g++.4 - -mpirun -np 4 /home/sjplimp/lammps/src/lmp_g++ < in.balance.bond.fast -mv log.lammps log.new.balance.bond.fast.g++.4 - -mpirun -np 4 /home/sjplimp/lammps/src/lmp_g++ < in.balance.bond.slow -mv log.lammps log.new.balance.bond.slow.g++.4 - -# ------------ -# new scripts - -mpirun -np 4 /home/sjplimp/lammps/src/lmp_g++ < in.balance.clock.dynamic -mv log.lammps log.new.balance.clock.dynamic.g++.4 - -mpirun -np 4 /home/sjplimp/lammps/src/lmp_g++ < in.balance.clock.static -mv log.lammps log.new.balance.clock.static.g++.4 - -mpirun -np 4 /home/sjplimp/lammps/src/lmp_g++ < in.balance.group.dynamic -mv log.lammps log.new.balance.group.dynamic.g++.4 - -mpirun -np 4 /home/sjplimp/lammps/src/lmp_g++ < in.balance.group.static -mv log.lammps log.new.balance.group.static.g++.4 - -mpirun -np 4 /home/sjplimp/lammps/src/lmp_g++ < in.balance.kspace -mv log.lammps log.new.balance.kspace.g++.4 - -mpirun -np 4 /home/sjplimp/lammps/src/lmp_g++ < in.balance.neigh.dynamic -mv log.lammps log.new.balance.neigh.dynamic.g++.4 - -mpirun -np 4 /home/sjplimp/lammps/src/lmp_g++ < in.balance.neigh.rcb -mv log.lammps log.new.balance.neigh.rcb.g++.4 - -mpirun -np 4 /home/sjplimp/lammps/src/lmp_g++ < in.balance.neigh.static -mv log.lammps log.new.balance.neigh.static.g++.4 - -mpirun -np 2 /home/sjplimp/lammps/src/lmp_g++ < in.balance.var.dynamic -mv log.lammps log.new.balance.var.dynamic.g++.2 - diff --git a/src/balance.cpp b/src/balance.cpp index c358d3aeea..70693f7488 100644 --- a/src/balance.cpp +++ b/src/balance.cpp @@ -11,6 +11,11 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing authors, for weighted balancing: + Axel Kohlmeyer (Temple U), Iain Bethune (EPCC) +------------------------------------------------------------------------- */ + //#define BALANCE_DEBUG 1 #include