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Steve Plimpton 2016-09-27 15:32:57 -06:00
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49
doc/README
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@ -1,10 +1,46 @@
Generation of LAMMPS Documentation
LAMMPS Documentation
Depending on how you obtained LAMMPS, this directory has 2 or 3
sub-directories and optionally 2 PDF files:
src content files for LAMMPS documentation
html HTML version of the LAMMPS manual (see html/Manual.html)
tools tools and settings for building the documentation
Manual.pdf large PDF version of entire manual
Developer.pdf small PDF with info about how LAMMPS is structured
If you downloaded LAMMPS as a tarball from the web site, all these
directories and files should be included.
If you downloaded LAMMPS from the public SVN or Git repositories, then
the HTML and PDF files are not included. Instead you need to create
them, in one of three ways:
(a) You can "fetch" the current HTML and PDF files from the LAMMPS web
site. Just type "make fetch". This should create a html_www dir and
Manual_www.pdf/Developer_www.pdf files. Note that if new LAMMPS
features have been added more recently than the date of your version,
the fetched documentation will include those changes (but your source
code will not, unless you update your local repository).
(b) You can build the HTML and PDF files yourself, by typing "make
html" followed by "make pdf". Note that the PDF make requires the
HTML files already exist. This requires various tools including
Sphinx, which the build process will attempt to download and install
on your system, if not already available. See more details below.
(c) You can genererate an older, simpler, less-fancy style of HTML
documentation by typing "make old". This will create an "old"
directory. This can be useful if (b) does not work on your box for
some reason, or you want to quickly view the HTML version of a doc
page you have created or edited yourself within the src directory.
E.g. if you are planning to submit a new feature to LAMMPS.
----------------
The generation of all documentation is managed by the Makefile in this
dir.
----------------
Options:
make html # generate HTML in html dir using Sphinx
@ -51,3 +87,10 @@ Once Python 3 is installed, open a Terminal and type
pip3 install virtualenv
This will install virtualenv from the Python Package Index.
----------------
Installing prerequisites for PDF build

4
doc/src/Manual.txt
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@ -1,7 +1,7 @@
<!-- HTML_ONLY -->
<HEAD>
<TITLE>LAMMPS Users Manual</TITLE>
<META NAME="docnumber" CONTENT="26 Sep 2016 version">
<META NAME="docnumber" CONTENT="27 Sep 2016 version">
<META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
<META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License.">
</HEAD>
@ -21,7 +21,7 @@
<H1></H1>
LAMMPS Documentation :c,h3
26 Sep 2016 version :c,h4
27 Sep 2016 version :c,h4
Version info: :h4

16
doc/src/neb.txt
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@ -48,14 +48,14 @@ follows the discussion in these 3 papers: "(HenkelmanA)"_#HenkelmanA,
Each replica runs on a partition of one or more processors. Processor
partitions are defined at run-time using the -partition command-line
switch; see "Section 2.7"_Section_start.html#start_7 of the
manual. Note that if you have MPI installed, you can run a
multi-replica simulation with more replicas (partitions) than you have
physical processors, e.g you can run a 10-replica simulation on just
one or two processors. You will simply not get the performance
speed-up you would see with one or more physical processors per
replica. See "this section"_Section_howto.html#howto_5 of the manual
for further discussion.
switch; see "Section 2.7"_Section_start.html#start_7 of the manual.
Note that if you have MPI installed, you can run a multi-replica
simulation with more replicas (partitions) than you have physical
processors, e.g you can run a 10-replica simulation on just one or two
processors. You will simply not get the performance speed-up you
would see with one or more physical processors per replica. See
"Section 6.5"_Section_howto.html#howto_5 of the manual for further
discussion.
NOTE: The current NEB implementation in LAMMPS only allows there to be
one processor per replica.

56
doc/src/prd.txt
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@ -63,14 +63,14 @@ event to occur.
Each replica runs on a partition of one or more processors. Processor
partitions are defined at run-time using the -partition command-line
switch; see "Section 2.7"_Section_start.html#start_7 of the
manual. Note that if you have MPI installed, you can run a
multi-replica simulation with more replicas (partitions) than you have
physical processors, e.g you can run a 10-replica simulation on one or
two processors. For PRD, this makes little sense, since this offers
no effective parallel speed-up in searching for infrequent events. See
"Section 6.5"_Section_howto.html#howto_5 of the manual for further
discussion.
switch; see "Section 2.7"_Section_start.html#start_7 of the manual.
Note that if you have MPI installed, you can run a multi-replica
simulation with more replicas (partitions) than you have physical
processors, e.g you can run a 10-replica simulation on one or two
processors. However for PRD, this makes little sense, since running a
replica on virtual instead of physical processors,offers no effective
parallel speed-up in searching for infrequent events. See "Section
6.5"_Section_howto.html#howto_5 of the manual for further discussion.
When a PRD simulation is performed, it is assumed that each replica is
running the same model, though LAMMPS does not check for this.
@ -163,7 +163,7 @@ runs for {N} timesteps. If the {time} value is {clock}, then the
simulation runs until {N} aggregate timesteps across all replicas have
elapsed. This aggregate time is the "clock" time defined below, which
typically advances nearly M times faster than the timestepping on a
single replica.
single replica, where M is the number of replicas.
:line
@ -183,25 +183,26 @@ coincident events, and the replica number of the chosen event.
The timestep is the usual LAMMPS timestep, except that time does not
advance during dephasing or quenches, but only during dynamics. Note
that are two kinds of dynamics in the PRD loop listed above. The
first is when all replicas are performing independent dynamics,
waiting for an event to occur. The second is when correlated events
are being searched for and only one replica is running dynamics.
that are two kinds of dynamics in the PRD loop listed above that
contribute to this timestepping. The first is when all replicas are
performing independent dynamics, waiting for an event to occur. The
second is when correlated events are being searched for, but only one
replica is running dynamics.
The CPU time is the total processor time since the start of the PRD
run.
The CPU time is the total elapsed time on each processor, since the
start of the PRD run.
The clock is the same as the timestep except that it advances by M
steps every timestep during the first kind of dynamics when the M
steps per timestep during the first kind of dynamics when the M
replicas are running independently. The clock advances by only 1 step
per timestep during the second kind of dynamics, since only a single
per timestep during the second kind of dynamics, when only a single
replica is checking for a correlated event. Thus "clock" time
represents the aggregate time (in steps) that effectively elapses
represents the aggregate time (in steps) that has effectively elapsed
during a PRD simulation on M replicas. If most of the PRD run is
spent in the second stage of the loop above, searching for infrequent
events, then the clock will advance nearly M times faster than it
would if a single replica was running. Note the clock time between
events will be drawn from p(t).
successive events should be drawn from p(t).
The event number is a counter that increments with each event, whether
it is uncorrelated or correlated.
@ -212,14 +213,15 @@ replicas are running independently. The correlation flag will be 1
when a correlated event occurs during the third stage of the loop
listed above, i.e. when only one replica is running dynamics.
When more than one replica detects an event at the end of the second
stage, then one of them is chosen at random. The number of coincident
events is the number of replicas that detected an event. Normally, we
expect this value to be 1. If it is often greater than 1, then either
the number of replicas is too large, or {t_event} is too large.
When more than one replica detects an event at the end of the same
event check (every {t_event} steps) during the the second stage, then
one of them is chosen at random. The number of coincident events is
the number of replicas that detected an event. Normally, this value
should be 1. If it is often greater than 1, then either the number of
replicas is too large, or {t_event} is too large.
The replica number is the ID of the replica (from 0 to M-1) that
found the event.
The replica number is the ID of the replica (from 0 to M-1) in which
the event occurred.
:line
@ -286,7 +288,7 @@ This command can only be used if LAMMPS was built with the REPLICA
package. See the "Making LAMMPS"_Section_start.html#start_3 section
for more info on packages.
{N} and {t_correlate} settings must be integer multiples of
The {N} and {t_correlate} settings must be integer multiples of
{t_event}.
Runs restarted from restart file written during a PRD run will not

225
examples/balance/log.15Feb16.balance.bond.fast.g++.1
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@ -1,225 +0,0 @@
LAMMPS (15 Feb 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)
1 by 1 by 1 MPI processor grid
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
region circle sphere 11 6.7735026918962581988 0.0 10
create_atoms 1 region circle
Created 361 atoms
mass 1 1.0
velocity all create 0.5 87287 loop geom
velocity all set $v $w 0 sum yes
velocity all set 5 $w 0 sum yes
velocity all set 5 2 0 sum yes
pair_style lj/cut 2.5
pair_coeff 1 1 10.0 1.0 2.5
bond_style harmonic
bond_coeff 1 10.0 1.2
# need to preserve 1-3, 1-4 pairwise interactions during hard collisions
special_bonds lj/coul 0 1 1
0 = max # of 1-2 neighbors
1 = max # of special neighbors
create_bonds all all 1 1.0 1.5
Neighbor list info ...
2 neighbor list requests
update every 1 steps, delay 10 steps, check yes
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 = 4.44301 Mbytes
Step Temp E_pair Press 10[3] 10
0 25.701528 -2.2032569 3.1039469 1 1
100 27.623422 -6.228166 2.6542136 1 1
200 33.35302 -15.746749 3.2018248 1 1
300 39.17734 -24.1557 4.9116986 1 1
400 41.660701 -27.615203 8.6214678 1 1
500 37.154935 -24.096962 3.2656162 1 1
600 35.061294 -21.52655 2.3693223 1 1
700 37.204395 -22.313267 2.7108913 1 1
800 39.050704 -24.972147 5.5398741 1 1
900 38.37275 -24.777769 3.9291488 1 1
1000 39.147816 -26.003699 4.3586203 1 1
1100 36.084337 -24.88638 4.5496174 1 1
1200 32.404559 -20.810803 6.0760128 1 1
1300 32.625538 -19.709411 4.3718289 1 1
1400 32.246777 -18.785184 3.435959 1 1
1500 29.174368 -17.434726 2.2702916 1 1
1600 27.359273 -15.40756 1.033659 1 1
1700 26.046626 -14.318045 0.87714473 1 1
1800 24.540401 -13.017686 0.84464169 1 1
1900 26.259688 -12.777739 0.80954004 1 1
2000 27.491023 -13.363863 1.4519188 1 1
2100 27.839831 -13.709118 3.0184763 1 1
2200 26.669065 -12.710422 1.4560094 1 1
2300 26.86742 -12.730386 0.16986139 1 1
2400 26.375504 -12.476682 1.907352 1 1
2500 26.581263 -12.530908 1.5507765 1 1
2600 27.67091 -12.922702 2.0391206 1 1
2700 27.158784 -13.306789 3.7355268 1 1
2800 25.635671 -13.502047 2.9431633 1 1
2900 24.648357 -12.388002 0.44910075 1 1
3000 22.988768 -10.685349 0.37214853 1 1
3100 21.788719 -10.171928 -0.95734833 1 1
3200 22.707514 -9.6682633 -0.32868418 1 1
3300 22.907772 -10.612766 -0.024319089 1 1
3400 24.276426 -10.802246 0.44731188 1 1
3500 25.086959 -10.797849 2.3218091 1 1
3600 26.064365 -12.589537 1.2460738 1 1
3700 24.656426 -11.956895 0.57862216 1 1
3800 22.316856 -11.174148 -0.7567936 1 1
3900 22.590299 -9.5928781 0.4127727 1 1
4000 22.353461 -9.5887736 -0.34247396 1 1
4100 24.103395 -9.76584 0.98989862 1 1
4200 23.92261 -10.566828 -0.71536268 1 1
4300 24.44409 -11.358378 0.37166197 1 1
4400 24.772419 -11.324888 0.26732853 1 1
4500 23.150748 -11.309892 -0.43134573 1 1
4600 24.008361 -10.212365 0.43277527 1 1
4700 25.107401 -9.5753673 0.020406689 1 1
4800 23.658604 -8.9131426 0.46554745 1 1
4900 22.530251 -9.023311 -0.014405315 1 1
5000 23.110692 -9.6567397 0.9033234 1 1
5100 23.760144 -9.7623416 0.32059726 1 1
5200 25.048012 -9.6748253 0.66411561 1 1
5300 24.09835 -9.7867216 0.61128267 1 1
5400 22.984982 -9.9464053 0.28096544 1 1
5500 22.502003 -9.9294451 -0.53666181 1 1
5600 23.712298 -10.054318 0.64334761 1 1
5700 23.350796 -10.217344 2.1979894 1 1
5800 25.246549 -12.458753 0.055553025 1 1
5900 24.422272 -10.641177 0.82506839 1 1
6000 22.478315 -10.629525 -0.774321 1 1
6100 22.970846 -10.218868 0.59819592 1 1
6200 24.500063 -10.355481 0.55427078 1 1
6300 22.358071 -9.9041539 0.89500518 1 1
6400 23.924951 -11.121442 0.045999129 1 1
6500 24.83773 -10.464191 2.0048038 1 1
6600 24.752158 -9.9939162 0.53794465 1 1
6700 23.073765 -9.3662561 0.38618685 1 1
6800 21.940219 -8.4948475 -0.25184019 1 1
6900 22.23783 -8.8668868 0.0072863367 1 1
7000 25.667836 -10.473211 0.59852886 1 1
7100 23.352123 -9.0862268 0.85289283 1 1
7200 24.072107 -9.4020576 0.090222808 1 1
7300 22.806746 -8.4687857 -0.46892989 1 1
7400 24.798425 -9.1144357 -0.38738146 1 1
7500 24.748499 -9.1560558 0.94929896 1 1
7600 25.364753 -10.176533 0.2649225 1 1
7700 25.137988 -9.6617897 1.3920543 1 1
7800 25.502583 -10.320832 0.64812816 1 1
7900 24.5208 -9.9466543 -0.084071026 1 1
8000 24.653522 -10.312942 0.32535023 1 1
8100 23.129565 -9.6250435 0.016356303 1 1
8200 23.82421 -9.7608023 0.11631418 1 1
8300 25.081262 -9.3510452 0.92337854 1 1
8400 24.328205 -9.2875396 0.28266968 1 1
8500 25.041711 -11.254976 -0.21368615 1 1
8600 24.111473 -9.0389585 1.2102938 1 1
8700 23.50066 -9.0926498 0.78819229 1 1
8800 23.840962 -9.3434474 0.091313007 1 1
8900 23.081841 -9.0635966 0.56672001 1 1
9000 24.712103 -9.3243213 0.60301629 1 1
9100 24.457422 -9.439298 -0.60457515 1 1
9200 25.070662 -9.1945782 1.2399235 1 1
9300 25.019869 -8.7910068 0.42340497 1 1
9400 24.23662 -9.3111098 -0.75379175 1 1
9500 24.836827 -8.7324281 0.81857501 1 1
9600 24.901993 -8.6624128 0.84890877 1 1
9700 24.936686 -8.9869503 1.9627894 1 1
9800 25.393368 -9.8538595 0.45344428 1 1
9900 25.942336 -9.7854728 0.68352091 1 1
10000 24.636319 -9.3369442 0.62793231 1 1
Loop time of 1.67474 on 1 procs for 10000 steps with 361 atoms
Performance: 2579511.004 tau/day, 5971.090 timesteps/s
99.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.47884 | 0.47884 | 0.47884 | 0.0 | 28.59
Bond | 0.24918 | 0.24918 | 0.24918 | 0.0 | 14.88
Neigh | 0.82974 | 0.82974 | 0.82974 | 0.0 | 49.54
Comm | 0.01265 | 0.01265 | 0.01265 | 0.0 | 0.76
Output | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.05
Modify | 0.075636 | 0.075636 | 0.075636 | 0.0 | 4.52
Other | | 0.02783 | | | 1.66
Nlocal: 361 ave 361 max 361 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2421 ave 2421 max 2421 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2421
Ave neighs/atom = 6.70637
Ave special neighs/atom = 5.61773
Neighbor list builds = 4937
Dangerous builds = 5
Total wall time: 0:00:01

225
examples/balance/log.15Feb16.balance.bond.fast.g++.4
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@ -1,225 +0,0 @@
LAMMPS (15 Feb 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 10[3] 10
0 25.701528 -2.2032569 3.1039469 3.2354571 1.0526316
100 27.623422 -6.228166 2.6542136 1.2631579 1.0083102
200 33.35302 -15.746749 3.2018248 1.2963989 1.0193906
300 39.17734 -24.1557 4.9116986 1.2963989 1.0193906
400 41.660701 -27.615203 8.6214679 1.3518006 1.0083102
500 37.154928 -24.096947 3.2656178 1.3296399 1.0193906
600 35.059889 -21.524279 2.372849 1.3296399 1.0083102
700 36.70516 -21.98396 3.2995108 1.3296399 1.0083102
800 39.53521 -25.672748 4.3257712 1.3961219 1.0083102
900 38.566797 -24.778382 4.1874914 1.3739612 1.0083102
1000 37.506157 -25.381025 5.6634589 1.4182825 1.0193906
1100 34.186888 -23.460558 5.2123037 1.2963989 1.0083102
1200 33.302788 -22.509552 4.9394032 1.1745152 1.0193906
1300 33.271956 -22.831342 4.5519649 1.1966759 1.0083102
1400 30.344677 -20.654604 4.1641375 1.0969529 1.0193906
1500 27.292624 -18.180523 1.0686706 1.1412742 1.0083102
1600 26.787948 -15.907011 1.7236133 1.1745152 1.0193906
1700 25.708419 -15.568774 0.73006531 1.1080332 1.0193906
1800 26.523196 -14.641077 0.78443231 1.1301939 1.0083102
1900 25.151151 -13.927975 1.1760729 1.1080332 1.0193906
2000 27.637036 -15.055467 1.5903524 1.1301939 1.0083102
2100 27.642772 -14.038356 2.4101976 1.2077562 1.0083102
2200 27.178261 -13.277262 1.9252291 1.1745152 1.0193906
2300 25.615526 -12.67851 0.88527229 1.1634349 1.0083102
2400 24.918218 -13.029669 0.95714212 1.1966759 1.0193906
2500 27.302154 -13.02629 1.3556788 1.1080332 1.0193906
2600 26.798157 -13.78042 2.703198 1.1855956 1.0083102
2700 27.24573 -16.504845 3.1771274 1.1523546 1.0193906
2800 24.592313 -14.795322 1.6473982 1.0969529 1.0193906
2900 22.803769 -13.043913 0.71978239 1.0969529 1.0083102
3000 21.388681 -13.323114 -1.3437735 1.0858726 1.0083102
3100 21.929044 -11.627262 -0.38509856 1.1191136 1.0083102
3200 22.350115 -10.438826 0.7833392 1.0526316 1.0083102
3300 22.619011 -9.9110914 1.4143766 1.1191136 1.0193906
3400 24.251234 -11.712256 1.4299187 1.0969529 1.0193906
3500 25.633796 -12.609976 1.4809529 1.0969529 1.0083102
3600 23.070279 -11.178798 0.35315388 1.1191136 1.0083102
3700 22.635771 -10.360523 0.060253018 1.1412742 1.0193906
3800 20.746426 -9.7066538 0.24549731 1.0526316 1.0083102
3900 22.467121 -10.469368 0.9854352 1.0969529 1.0193906
4000 22.658639 -10.781605 0.014232783 1.1191136 1.0083102
4100 22.839698 -10.528796 1.3995223 1.0526316 1.0083102
4200 23.52621 -12.150065 0.74863439 1.0747922 1.0193906
4300 24.401948 -11.703236 0.25019621 1.0637119 1.0193906
4400 22.769001 -11.763045 -0.033044917 1.1412742 1.0083102
4500 22.170178 -11.572473 -0.40444128 1.0526316 1.0083102
4600 22.409231 -10.761099 -0.012942618 1.0747922 1.0083102
4700 22.953641 -10.999181 0.17199357 1.0637119 1.0083102
4800 22.746977 -10.69943 -0.050664647 1.0526316 1.0083102
4900 23.784023 -10.353932 0.55400224 1.0747922 1.0304709
5000 23.250563 -11.567067 -0.23735032 1.0637119 1.0083102
5100 22.521138 -10.661998 0.50094359 1.0747922 1.0083102
5200 21.318659 -9.5996948 0.75683786 1.0637119 1.0193906
5300 21.603355 -10.042239 -0.2376815 1.0637119 1.0083102
5400 21.350407 -10.181041 -0.87085628 1.1745152 1.0193906
5500 22.430002 -10.535576 0.47962005 1.1191136 1.0193906
5600 22.459036 -11.914086 0.47719353 1.0858726 1.0193906
5700 23.348257 -12.888911 0.55511547 1.0858726 1.0193906
5800 23.357742 -12.328566 0.734193 1.0526316 1.0193906
5900 24.002277 -11.439187 0.23688862 1.0858726 1.0193906
6000 22.398563 -10.682615 0.28777592 1.0747922 1.0193906
6100 22.23883 -10.838986 -0.17956279 1.1080332 1.0083102
6200 21.930735 -11.182485 0.044031465 1.0526316 1.0193906
6300 22.658226 -11.142419 0.060550217 1.0526316 1.0193906
6400 22.375935 -11.1764 -0.027267206 1.0526316 1.0193906
6500 21.553541 -9.9609653 1.0562139 1.0858726 1.0193906
6600 23.339323 -10.988956 0.19462502 1.0526316 1.0083102
6700 22.506968 -11.276791 0.50225378 1.0969529 1.0083102
6800 22.991741 -10.292043 1.3278137 1.0858726 1.0193906
6900 22.716461 -10.540264 1.090723 1.0304709 1.0083102
7000 20.88433 -10.566053 -0.47976012 1.0969529 1.0193906
7100 22.034864 -10.27774 0.24169213 1.0193906 1.0083102
7200 23.107403 -10.304771 0.39888005 1.0969529 1.0304709
7300 22.734104 -9.8038963 1.1986757 1.0858726 1.0083102
7400 23.566402 -10.560548 1.0213434 1.1080332 1.0193906
7500 23.651346 -10.596902 1.290057 1.0969529 1.0083102
7600 23.181407 -10.247073 0.80701327 1.0526316 1.0083102
7700 23.778698 -10.659208 0.54327672 1.0304709 1.0193906
7800 22.655159 -10.183303 0.81382393 1.0747922 1.0193906
7900 22.897008 -10.849819 0.56424197 1.0415512 1.0083102
8000 23.698074 -10.398048 0.42170034 1.0747922 1.0083102
8100 22.726563 -9.8563277 0.30293638 1.0193906 1.0193906
8200 23.424699 -10.687885 0.54222367 1.0415512 1.0083102
8300 22.921826 -10.919492 0.55264172 1.0747922 1.0083102
8400 23.220159 -9.7725217 1.2872547 1.1080332 1.0083102
8500 23.606204 -9.7070499 1.0340181 1.0747922 1.0193906
8600 23.008166 -10.451507 -0.42524326 1.0747922 1.0083102
8700 22.4959 -10.278782 0.19535494 1.0858726 1.0083102
8800 25.153658 -10.757 1.5966743 1.0193906 1.0193906
8900 23.206798 -10.486994 1.2031737 1.0637119 1.0083102
9000 22.726684 -10.406196 0.10165144 1.0858726 1.0304709
9100 22.504045 -9.638919 -0.80560991 1.0747922 1.0083102
9200 21.431928 -9.073801 0.3773795 1.0415512 1.0193906
9300 23.596502 -11.045041 -0.3135787 1.0858726 1.0083102
9400 25.308669 -11.931174 1.3143518 1.0526316 1.0193906
9500 24.394499 -10.661499 0.82236963 1.0969529 1.0193906
9600 21.987451 -9.5632699 0.30728292 1.0858726 1.0193906
9700 22.150748 -9.5707928 -0.1239396 1.0526316 1.0193906
9800 23.347328 -9.7899306 0.29737715 1.0193906 1.0083102
9900 20.310207 -9.4839992 -1.2980277 1.0193906 1.0193906
10000 22.978427 -9.9593786 -0.45943368 1.0526316 1.0083102
Loop time of 0.815364 on 4 procs for 10000 steps with 361 atoms
Performance: 5298244.819 tau/day, 12264.456 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 | 0.12547 | 0.13632 | 0.14796 | 2.6 | 16.72
Bond | 0.05547 | 0.06023 | 0.064582 | 1.7 | 7.39
Neigh | 0.28201 | 0.28972 | 0.298 | 1.1 | 35.53
Comm | 0.16858 | 0.19467 | 0.22096 | 4.3 | 23.88
Output | 0.0017931 | 0.0019639 | 0.0023253 | 0.5 | 0.24
Modify | 0.039718 | 0.040559 | 0.041364 | 0.4 | 4.97
Other | | 0.09189 | | | 11.27
Nlocal: 90.25 ave 91 max 90 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost: 195.25 ave 202 max 185 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Neighs: 629.5 ave 731 max 543 min
Histogram: 1 1 0 0 0 0 1 0 0 1
Total # of neighbors = 2518
Ave neighs/atom = 6.97507
Ave special neighs/atom = 5.61773
Neighbor list builds = 4874
Dangerous builds = 0
Total wall time: 0:00:00

524
examples/balance/log.15Feb16.balance.bond.slow.g++.1
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@ -1,524 +0,0 @@
LAMMPS (15 Feb 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)
1 by 1 by 1 MPI processor grid
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
region circle sphere 11 6.7735026918962581988 0.0 10
create_atoms 1 region circle
Created 361 atoms
mass 1 1.0
velocity all create 0.5 87287 loop geom
velocity all set $v $w 0 sum yes
velocity all set 0.3 $w 0 sum yes
velocity all set 0.3 0.08 0 sum yes
pair_style lj/cut 2.5
pair_coeff 1 1 10.0 1.0 2.5
bond_style harmonic
bond_coeff 1 10.0 1.2
create_bonds all all 1 1.0 1.5
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 = 6.31529 Mbytes
Step Temp E_pair Press 10[3] 10
0 0.57437856 0 0.26099453 1 1
100 0.29756515 0 0.10149401 1 1
200 0.35394813 0 0.075159099 1 1
300 0.39245849 0 0.033002384 1 1
400 0.34078347 0 -0.020825841 1 1
500 0.35201095 0 -0.062637506 1 1
600 0.34014717 0 -0.11122965 1 1
700 0.3323524 0 -0.11598015 1 1
800 0.35116047 0 -0.096162395 1 1
900 0.35695352 0 -0.01385176 1 1
1000 0.36986539 0 0.056772858 1 1
1100 0.34584644 0 0.084941323 1 1
1200 0.31921435 0 0.10545078 1 1
1300 0.32952819 0 0.124902 1 1
1400 0.34497365 0 0.12662081 1 1
1500 0.33429243 0 0.096230972 1 1
1600 0.33765387 0 0.025800542 1 1
1700 0.35134464 0 -0.04422593 1 1
1800 0.35003859 0 -0.096745576 1 1
1900 0.33839618 0 -0.095465943 1 1
2000 0.33732078 0 -0.094652802 1 1
2100 0.34552238 0 -0.076729261 1 1
2200 0.34893142 0 -0.036853228 1 1
2300 0.35379341 0 0.021124847 1 1
2400 0.34829744 0 0.09230184 1 1
2500 0.33038141 0 0.1399855 1 1
2600 0.30983019 0 0.12754742 1 1
2700 0.32992561 0 0.10485138 1 1
2800 0.34604747 0 0.066174138 1 1
2900 0.3444791 0 0.036590652 1 1
3000 0.34721342 0 -0.023793368 1 1
3100 0.33404314 0 -0.08374223 1 1
3200 0.33019355 0 -0.12715599 1 1
3300 0.33515177 0 -0.12217394 1 1
3400 0.33628481 0 -0.070877624 1 1
3500 0.34257038 0 -0.021612062 1 1
3600 0.32838009 0 0.030131228 1 1
3700 0.34462142 0 0.074586378 1 1
3800 0.30891825 0 0.10605673 1 1
3900 0.33847951 0 0.13956139 1 1
4000 0.32952079 0 0.12688129 1 1
4100 0.32646772 0 0.081089042 1 1
4200 0.35399503 0 0.013422873 1 1
4300 0.33154914 0 -0.050919508 1 1
4400 0.34113556 0 -0.083171 1 1
4500 0.32651708 0 -0.1063133 1 1
4600 0.34359609 0 -0.1076395 1 1
4700 0.34973537 0 -0.088231606 1 1
4800 0.35198515 0 -0.020901044 1 1
4900 0.35187284 0 0.043645941 1 1
5000 0.34887336 0 0.095698609 1 1
5100 0.30308163 0 0.11649328 1 1
5200 0.32401285 0 0.12072411 1 1
5300 0.33025072 0 0.10933161 1 1
5400 0.33288012 0 0.078356448 1 1
5500 0.35142492 0 0.036958063 1 1
5600 0.35125368 0 -0.041371343 1 1
5700 0.34547744 0 -0.096450846 1 1
5800 0.30939887 0 -0.12356656 1 1
5900 0.32315628 0 -0.11338676 1 1
6000 0.34117485 0 -0.066198961 1 1
6100 0.35298043 0 -0.016172816 1 1
6200 0.35130653 0 0.027660468 1 1
6300 0.35398766 0 0.087221238 1 1
6400 0.30963379 0 0.11990957 1 1
6500 0.3174541 0 0.14103528 1 1
6600 0.31989791 0 0.11575506 1 1
6700 0.33811477 0 0.060747353 1 1
6800 0.3424043 0 0.010357152 1 1
6900 0.34804319 0 -0.042621786 1 1
7000 0.35357865 0 -0.067248959 1 1
7100 0.33556885 0 -0.10983726 1 1
7200 0.33531101 0 -0.112179 1 1
7300 0.35742607 0 -0.078405267 1 1
7400 0.34577559 0 -0.01985432 1 1
7500 0.3498641 0 0.052289439 1 1
7600 0.33773715 0 0.092939035 1 1
7700 0.33093497 0 0.11924405 1 1
7800 0.31435814 0 0.12701724 1 1
7900 0.33132217 0 0.10793075 1 1
8000 0.33451798 0 0.077993125 1 1
8100 0.35188371 0 0.019929977 1 1
8200 0.33645742 0 -0.039302079 1 1
8300 0.3415632 0 -0.098067982 1 1
8400 0.30619282 0 -0.12952879 1 1
8500 0.34446484 0 -0.098084709 1 1
8600 0.33761673 0 -0.07069818 1 1
8700 0.34495452 0 -0.022458056 1 1
8800 0.33502983 0 0.027742411 1 1
8900 0.35418591 0 0.092390134 1 1
9000 0.31648387 0 0.12467398 1 1
9100 0.33994825 0 0.14460327 1 1
9200 0.33822571 0 0.11273284 1 1
9300 0.33260773 0 0.060063671 1 1
9400 0.36140305 0 0.021427642 1 1
9500 0.34273562 0 -0.034064202 1 1
9600 0.33867054 0 -0.089076906 1 1
9700 0.32088235 0 -0.12027075 1 1
9800 0.3320823 0 -0.11602794 1 1
9900 0.33916442 0 -0.080281044 1 1
10000 0.34852268 0 -0.01000914 1 1
10100 0.32955942 0 0.04258493 1 1
10200 0.34487898 0 0.086971308 1 1
10300 0.32325593 0 0.11558149 1 1
10400 0.30927871 0 0.12239437 1 1
10500 0.33176799 0 0.12285937 1 1
10600 0.35120027 0 0.084897432 1 1
10700 0.33129697 0 0.0053089279 1 1
10800 0.36028769 0 -0.04280715 1 1
10900 0.35552287 0 -0.084955999 1 1
11000 0.3406024 0 -0.096554577 1 1
11100 0.33041202 0 -0.10703492 1 1
11200 0.32442686 0 -0.084328121 1 1
11300 0.35952468 0 -0.020191965 1 1
11400 0.34610624 0 0.03440148 1 1
11500 0.3415612 0 0.1041929 1 1
11600 0.34040042 0 0.13215705 1 1
11700 0.33555094 0 0.12738686 1 1
11800 0.3458647 0 0.10963398 1 1
11900 0.33836678 0 0.067253864 1 1
12000 0.34853314 0 0.03201448 1 1
12100 0.34600048 0 -0.034833402 1 1
12200 0.33145631 0 -0.09865675 1 1
12300 0.32848884 0 -0.1248489 1 1
12400 0.3321344 0 -0.11266575 1 1
12500 0.32622305 0 -0.061634993 1 1
12600 0.36213537 0 -0.0090593315 1 1
12700 0.34673866 0 0.036734645 1 1
12800 0.34606618 0 0.086267678 1 1
12900 0.34271431 0 0.12415522 1 1
13000 0.31993287 0 0.13879926 1 1
13100 0.3422918 0 0.11978905 1 1
13200 0.33055236 0 0.062620483 1 1
13300 0.34652207 0 0.0043833459 1 1
13400 0.33574661 0 -0.04691024 1 1
13500 0.33940837 0 -0.074241604 1 1
13600 0.32093414 0 -0.1078027 1 1
13700 0.34336597 0 -0.10544097 1 1
13800 0.35806461 0 -0.072531559 1 1
13900 0.35209713 0 -0.018851408 1 1
14000 0.35702629 0 0.061046366 1 1
14100 0.33234093 0 0.094086465 1 1
14200 0.3459466 0 0.12186656 1 1
14300 0.3327428 0 0.11396572 1 1
14400 0.32409443 0 0.10658903 1 1
14500 0.35022184 0 0.083558031 1 1
14600 0.34823843 0 0.024605569 1 1
14700 0.35298973 0 -0.040418888 1 1
14800 0.33679845 0 -0.10067728 1 1
14900 0.32790966 0 -0.10925568 1 1
15000 0.34208495 0 -0.09568004 1 1
15100 0.33647529 0 -0.055652929 1 1
15200 0.35328398 0 -0.020236536 1 1
15300 0.34252669 0 0.026434179 1 1
15400 0.34409435 0 0.094410599 1 1
15500 0.32288994 0 0.12034455 1 1
15600 0.32109689 0 0.13645185 1 1
15700 0.33681572 0 0.098607746 1 1
15800 0.33635195 0 0.05570715 1 1
15900 0.34289757 0 0.013849092 1 1
16000 0.34225547 0 -0.035597548 1 1
16100 0.33660991 0 -0.076931881 1 1
16200 0.32802152 0 -0.12765884 1 1
16300 0.3469374 0 -0.10785455 1 1
16400 0.34053641 0 -0.070259853 1 1
16500 0.34610591 0 -0.014315306 1 1
16600 0.35109001 0 0.041251169 1 1
16700 0.34336905 0 0.077996627 1 1
16800 0.33277414 0 0.11053634 1 1
16900 0.32183338 0 0.11680626 1 1
17000 0.34044352 0 0.10806555 1 1
17100 0.32967873 0 0.067759786 1 1
17200 0.36172278 0 -0.0048631904 1 1
17300 0.35619435 0 -0.04215545 1 1
17400 0.34540936 0 -0.093994174 1 1
17500 0.33193585 0 -0.098831315 1 1
17600 0.3544756 0 -0.085660403 1 1
17700 0.34505209 0 -0.069640515 1 1
17800 0.36291124 0 -0.0063088133 1 1
17900 0.34255705 0 0.046794555 1 1
18000 0.34163238 0 0.11767705 1 1
18100 0.3466445 0 0.1351712 1 1
18200 0.33037668 0 0.12703659 1 1
18300 0.33677404 0 0.10956306 1 1
18400 0.34978954 0 0.087193072 1 1
18500 0.33354363 0 0.051095814 1 1
18600 0.34651729 0 0.0056245561 1 1
18700 0.32622232 0 -0.047319269 1 1
18800 0.32978847 0 -0.054929416 1 1
18900 0.34192451 0 -0.037252471 1 1
19000 0.34061294 0 -0.001167235 1 1
19100 0.34194478 0 0.016945224 1 1
19200 0.33321765 0 0.050665354 1 1
19300 0.33197783 0 0.080470585 1 1
19400 0.33284715 0 0.12423599 1 1
19500 0.33867856 0 0.12689524 1 1
19600 0.36092786 0 0.11417704 1 1
19700 0.34270183 0 0.069038291 1 1
19800 0.34880695 0 0.042483681 1 1
19900 0.33903644 0 0.034788638 1 1
20000 0.32590125 0 0.011383785 1 1
20100 0.30358859 0 0.0030743554 1 1
20200 0.31830224 0 0.017637826 1 1
20300 0.34195438 0 0.072811099 1 1
20400 0.31249563 0 0.10063541 1 1
20500 0.31544938 0 0.1405794 1 1
20600 0.30071644 0 0.12763486 1 1
20700 0.2890265 0 0.1136651 1 1
20800 0.28962296 0 0.094481978 1 1
20900 0.29447212 0 0.0967165 1 1
21000 0.31159961 0 0.067307231 1 1
21100 0.30490648 0 0.017689358 1 1
21200 0.30687262 0 -0.016055512 1 1
21300 0.30083286 0 -0.0014988997 1 1
21400 0.32070426 0 0.015960302 1 1
21500 0.31439311 0 0.038170385 1 1
21600 0.32617832 0 0.043263788 1 1
21700 0.35151793 0 0.066302727 1 1
21800 0.35912885 0 0.070099103 1 1
21900 0.32451958 0 0.068935768 1 1
22000 0.35219298 0 0.067161227 1 1
22100 0.34857705 0 0.032731746 1 1
22200 0.34750227 0 0.0056917695 1 1
22300 0.34766017 0 -0.0027090483 1 1
22400 0.33426062 0 -0.023196063 1 1
22500 0.34174625 0 -0.025019717 1 1
22600 0.3356145 0 -0.029707418 1 1
22700 0.3362653 0 -0.035815733 1 1
22800 0.33973405 0 -0.0024705835 1 1
22900 0.33813085 0 0.0077527467 1 1
23000 0.33339981 0 0.028340744 1 1
23100 0.34079832 0 0.018521302 1 1
23200 0.33074548 0 0.032378405 1 1
23300 0.32965664 0 0.035989589 1 1
23400 0.30927749 0 0.024581106 1 1
23500 0.32890632 0 0.01092479 1 1
23600 0.34137438 0 0.0094839745 1 1
23700 0.34512638 0 -0.012392771 1 1
23800 0.31781354 0 -0.012908449 1 1
23900 0.32405513 0 -0.015018071 1 1
24000 0.33549728 0 -0.012812915 1 1
24100 0.31368736 0 -0.020818372 1 1
24200 0.33533836 0 0.0056121057 1 1
24300 0.32530627 0 0.018183931 1 1
24400 0.31930662 0 0.027446878 1 1
24500 0.33540302 0 0.040307455 1 1
24600 0.34020431 0 0.027403921 1 1
24700 0.3291814 0 0.01204865 1 1
24800 0.31552604 0 0.019654111 1 1
24900 0.34727253 0 0.01670543 1 1
25000 0.35120105 0 0.0038617562 1 1
25100 0.32706871 0 -0.021196623 1 1
25200 0.32915282 0 -0.017146508 1 1
25300 0.32577518 0 -0.01312495 1 1
25400 0.33286855 0 0.0014726193 1 1
25500 0.33002601 0 0.0080974022 1 1
25600 0.34127655 0 0.014296091 1 1
25700 0.34048065 0 0.022513032 1 1
25800 0.33029079 0 0.038733531 1 1
25900 0.33031324 0 0.026156982 1 1
26000 0.32967371 0 0.028727383 1 1
26100 0.33775718 0 0.015607478 1 1
26200 0.35097144 0 0.012291703 1 1
26300 0.34303792 0 0.00094823191 1 1
26400 0.33632665 0 -0.0026904889 1 1
26500 0.33580127 0 -0.0074168555 1 1
26600 0.33063188 0 -0.020378601 1 1
26700 0.33581846 0 -0.00084397268 1 1
26800 0.32998532 0 0.015932208 1 1
26900 0.33825444 0 0.010428603 1 1
27000 0.32081518 0 0.019818223 1 1
27100 0.31448098 0 0.020093416 1 1
27200 0.32643684 0 0.021934917 1 1
27300 0.33289466 0 0.023713072 1 1
27400 0.32310744 0 0.024110945 1 1
27500 0.33115619 0 0.0025776713 1 1
27600 0.33295887 0 -0.010710764 1 1
27700 0.32968876 0 -0.0064595905 1 1
27800 0.34064581 0 -0.0086519116 1 1
27900 0.33559187 0 -0.0055753593 1 1
28000 0.32300727 0 -0.0004153384 1 1
28100 0.32147461 0 -0.0058543412 1 1
28200 0.35532383 0 0.013646951 1 1
28300 0.31507942 0 0.026532255 1 1
28400 0.32711006 0 0.033214981 1 1
28500 0.34472462 0 0.028050837 1 1
28600 0.33708059 0 0.019115676 1 1
28700 0.34478087 0 0.023743689 1 1
28800 0.34546686 0 0.0081772997 1 1
28900 0.34004886 0 0.017771865 1 1
29000 0.33604232 0 -0.010505671 1 1
29100 0.33541374 0 -0.016273261 1 1
29200 0.34347489 0 -0.010002306 1 1
29300 0.34083904 0 0.0089701784 1 1
29400 0.34846892 0 0.020765104 1 1
29500 0.3416255 0 0.022650856 1 1
29600 0.33725496 0 0.020693083 1 1
29700 0.34480638 0 0.024317128 1 1
29800 0.31459471 0 0.023097895 1 1
29900 0.33014448 0 0.03114046 1 1
30000 0.33741498 0 0.015624314 1 1
30100 0.32598657 0 -0.0018860541 1 1
30200 0.34855815 0 0.0017983372 1 1
30300 0.33375921 0 0.0010991235 1 1
30400 0.35008944 0 -0.0027316177 1 1
30500 0.33279729 0 -0.0035788551 1 1
30600 0.33868746 0 -0.0016249482 1 1
30700 0.33597034 0 -0.0014524001 1 1
30800 0.3227257 0 0.016353457 1 1
30900 0.32676516 0 0.027396654 1 1
31000 0.34083982 0 0.031606413 1 1
31100 0.32165238 0 0.013583368 1 1
31200 0.3428492 0 0.020486611 1 1
31300 0.32372541 0 0.01215566 1 1
31400 0.32734692 0 0.016229397 1 1
31500 0.33089262 0 0.0060426618 1 1
31600 0.34273493 0 -0.013456537 1 1
31700 0.32723905 0 -0.019243766 1 1
31800 0.33636488 0 0.0027814902 1 1
31900 0.32834805 0 0.00706877 1 1
32000 0.33995148 0 0.0018383309 1 1
32100 0.33412282 0 0.0076455933 1 1
32200 0.34334884 0 0.023586129 1 1
32300 0.32778925 0 0.020564321 1 1
32400 0.33163443 0 0.038878463 1 1
32500 0.32290345 0 0.022247461 1 1
32600 0.34113954 0 0.010966365 1 1
32700 0.33390633 0 0.0037777555 1 1
32800 0.34385341 0 0.010556575 1 1
32900 0.32137047 0 0.00022027143 1 1
33000 0.32079172 0 -0.017261272 1 1
33100 0.33570882 0 -0.0051942206 1 1
33200 0.34320894 0 -0.011515281 1 1
33300 0.32794746 0 -0.0018153673 1 1
33400 0.33060982 0 0.027118146 1 1
33500 0.33641809 0 0.02143035 1 1
33600 0.33643061 0 0.020833068 1 1
33700 0.3485949 0 0.030918751 1 1
33800 0.3283985 0 0.01947613 1 1
33900 0.31959761 0 0.021128147 1 1
34000 0.33897984 0 0.015270986 1 1
34100 0.32392267 0 0.0020130852 1 1
34200 0.33084514 0 -0.024316708 1 1
34300 0.3342259 0 -0.0059047764 1 1
34400 0.33385098 0 0.0063818721 1 1
34500 0.33255603 0 -0.01023837 1 1
34600 0.34766173 0 0.0056703013 1 1
34700 0.339822 0 0.0061648559 1 1
34800 0.33902329 0 0.030037037 1 1
34900 0.3216153 0 0.027996689 1 1
35000 0.32701056 0 0.024778517 1 1
35100 0.3124942 0 0.011316548 1 1
35200 0.34486416 0 0.011670127 1 1
35300 0.33275353 0 0.020491246 1 1
35400 0.33618763 0 0.014678874 1 1
35500 0.32352282 0 -0.018568683 1 1
35600 0.32617903 0 -0.012796912 1 1
35700 0.32378048 0 -0.021318585 1 1
35800 0.3371086 0 -0.0023678632 1 1
35900 0.33818476 0 0.011197742 1 1
36000 0.35142144 0 0.022520935 1 1
36100 0.35147297 0 0.020277852 1 1
36200 0.33489465 0 0.014564878 1 1
36300 0.33841515 0 0.036439962 1 1
36400 0.32301096 0 0.019966746 1 1
36500 0.35612028 0 0.036509556 1 1
36600 0.33841597 0 -0.0042180605 1 1
36700 0.34477654 0 -0.0052770853 1 1
36800 0.33804317 0 -0.013751733 1 1
36900 0.35003816 0 -0.0021184393 1 1
37000 0.32965041 0 -0.020900951 1 1
37100 0.34653095 0 -0.013667977 1 1
37200 0.35019871 0 -0.0071740923 1 1
37300 0.34859745 0 0.02006041 1 1
37400 0.35739859 0 0.020892822 1 1
37500 0.34128859 0 0.041072111 1 1
37600 0.33781905 0 0.023376738 1 1
37700 0.32961874 0 0.030953741 1 1
37800 0.343987 0 0.029579795 1 1
37900 0.33610448 0 0.036836828 1 1
38000 0.32757228 0 0.020902031 1 1
38100 0.32735808 0 0.019544751 1 1
38200 0.35646953 0 0.044607528 1 1
38300 0.32509773 0 0.03610738 1 1
38400 0.32111741 0 0.034474043 1 1
38500 0.30590608 0 0.053461212 1 1
38600 0.32322402 0 0.053453832 1 1
38700 0.33843057 0 0.076264534 1 1
38800 0.31350741 0 0.064733869 1 1
38900 0.31943061 0 0.067836769 1 1
39000 0.33775583 0 0.0788316 1 1
39100 0.34256036 0 0.075874935 1 1
39200 0.33128527 0 0.071610976 1 1
39300 0.34519653 0 0.046257301 1 1
39400 0.34351844 0 0.052422917 1 1
39500 0.35716037 0 0.048916058 1 1
39600 0.34000737 0 0.016149089 1 1
39700 0.34587892 0 0.021619621 1 1
39800 0.34878036 0 0.0092881327 1 1
39900 0.35225411 0 -0.011341599 1 1
40000 0.36309266 0 0.0050869295 1 1
Loop time of 1.94553 on 1 procs for 40000 steps with 361 atoms
Performance: 8881898.790 tau/day, 20559.951 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.068658 | 0.068658 | 0.068658 | 0.0 | 3.53
Bond | 0.9979 | 0.9979 | 0.9979 | 0.0 | 51.29
Neigh | 0.50428 | 0.50428 | 0.50428 | 0.0 | 25.92
Comm | 0.015341 | 0.015341 | 0.015341 | 0.0 | 0.79
Output | 0.0029466 | 0.0029466 | 0.0029466 | 0.0 | 0.15
Modify | 0.28324 | 0.28324 | 0.28324 | 0.0 | 14.56
Other | | 0.07317 | | | 3.76
Nlocal: 361 ave 361 max 361 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Ave special neighs/atom = 31.0249
Neighbor list builds = 3079
Dangerous builds = 0
Total wall time: 0:00:01

524
examples/balance/log.15Feb16.balance.bond.slow.g++.4
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@ -1,524 +0,0 @@
LAMMPS (15 Feb 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 10[3] 10
0 0.57437856 0 0.26099453 3.2354571 1.0526316
100 0.29756515 0 0.10149401 1.0193906 1.0083102
200 0.35394813 0 0.075159099 1.0304709 1.0083102
300 0.39245849 0 0.033002384 1.0304709 1.0193906
400 0.34078347 0 -0.020825841 1.0304709 1.0083102
500 0.35201095 0 -0.062637506 1.0193906 1.0083102
600 0.34014717 0 -0.11122965 1.0415512 1.0083102
700 0.3323524 0 -0.11598015 1.0193906 1.0083102
800 0.35116047 0 -0.096162395 1.0083102 1.0193906
900 0.35695352 0 -0.01385176 1.0526316 1.0193906
1000 0.36986539 0 0.056772858 1.0083102 1.0083102
1100 0.34584644 0 0.084941323 1.0193906 1.0083102
1200 0.31921435 0 0.10545078 1.0415512 1.0193906
1300 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 1.0083102
1700 0.35134464 0 -0.04422593 1.0415512 1.0193906
1800 0.35003859 0 -0.096745576 1.0304709 1.0193906
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 1.0083102
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 1.0193906
10100 0.32955942 0 0.04258493 1.0083102 1.0083102
10200 0.34487898 0 0.086971308 1.0304709 1.0193906
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 1.0193906
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 1.0193906
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 1.0193906
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 1.0083102
13700 0.34336597 0 -0.10544097 1.0193906 1.0083102
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 1.0193906
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 1.0193906
15700 0.33681572 0 0.098607746 1.0415512 1.0083102
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 1.0083102
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 1.0083102
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 1.0083102
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 1.0193906
21100 0.30490648 0 0.017689358 1.0083102 1.0304709
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 1.0083102
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 1.0083102
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 1.0193906
24000 0.33549728 0 -0.012812915 1.0193906 1.0083102
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 1.0083102
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 1.0193906
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 1.0193906
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 1.0083102
28800 0.34546686 0 0.0081772997 1.0304709 1.0193906
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 1.0083102
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 1.0083102
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 1.0304709
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 1.0083102
35500 0.32352282 0 -0.018568683 1.0193906 1.0193906
35600 0.32617903 0 -0.012796912 1.0193906 1.0193906
35700 0.32378048 0 -0.021318585 1.0193906 1.0083102
35800 0.3371086 0 -0.0023678632 1.0193906 1.0193906
35900 0.33818476 0 0.011197742 1.0193906 1.0193906
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 1.0304709
37300 0.34859745 0 0.02006041 1.0304709 1.0083102
37400 0.35739859 0 0.020892822 1.0193906 1.0083102
37500 0.34128859 0 0.041072111 1.0193906 1.0193906
37600 0.33781905 0 0.023376738 1.0193906 1.0083102
37700 0.32961874 0 0.030953741 1.0193906 1.0083102
37800 0.343987 0 0.029579795 1.0083102 1.0083102
37900 0.33610448 0 0.036836828 1.0415512 1.0304709
38000 0.32757228 0 0.020902031 1.0193906 1.0193906
38100 0.32735808 0 0.019544751 1.0193906 1.0083102
38200 0.35646953 0 0.044607528 1.0083102 1.0304709
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 1.0193906
39000 0.33775583 0 0.0788316 1.0193906 1.0193906
39100 0.34256036 0 0.075874935 1.0083102 1.0193906
39200 0.33128527 0 0.071610976 1.0193906 1.0083102
39300 0.34519653 0 0.046257301 1.0193906 1.0083102
39400 0.34351844 0 0.052422917 1.0304709 1.0304709
39500 0.35716037 0 0.048916058 1.0304709 1.0083102
39600 0.34000737 0 0.016149089 1.0304709 1.0083102
39700 0.34587892 0 0.021619621 1.0526316 1.0083102
39800 0.34878036 0 0.0092881327 1.0083102 1.0193906
39900 0.35225411 0 -0.011341599 1.0083102 1.0083102
40000 0.36309266 0 0.0050869295 1.0304709 1.0083102
Loop time of 1.06031 on 4 procs for 40000 steps with 361 atoms
Performance: 16297104.069 tau/day, 37724.778 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 | 0.019866 | 0.021036 | 0.024189 | 1.3 | 1.98
Bond | 0.21436 | 0.24183 | 0.27259 | 5.1 | 22.81
Neigh | 0.16022 | 0.16068 | 0.16101 | 0.1 | 15.15
Comm | 0.2742 | 0.31331 | 0.3498 | 5.6 | 29.55
Output | 0.0070348 | 0.0075188 | 0.0087383 | 0.8 | 0.71
Modify | 0.14238 | 0.14861 | 0.15484 | 1.3 | 14.02
Other | | 0.1673 | | | 15.78
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

202
examples/balance/log.15Feb16.balance.g++.1
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@ -1,202 +0,0 @@
LAMMPS (15 Feb 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)
1 by 1 by 1 MPI processor grid
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
region circle sphere 11 6.7735026918962581988 0.0 10
create_atoms 1 region circle
Created 361 atoms
mass 1 1.0
velocity all create 0.5 87287 loop geom
velocity all set $v $w 0 sum yes
velocity all set 5 $w 0 sum yes
velocity all set 5 2 0 sum yes
pair_style lj/cut 2.5
pair_coeff 1 1 10.0 1.0 2.5
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 = 2.47688 Mbytes
Step Temp E_pair Press 10[3] 10
0 25.701528 -29.143179 -1.2407285 1 1
100 26.269576 -29.713313 7.9052334 1 1
200 26.368336 -29.809962 1.6412462 1 1
300 26.479082 -29.920083 2.3678653 1 1
400 26.522239 -29.965537 6.6787858 1 1
500 25.725591 -29.168034 0.67065285 1 1
600 26.247693 -29.692706 7.9887712 1 1
700 26.237368 -29.676926 1.5987214 1 1
800 25.889643 -29.431589 4.6160859 1 1
900 23.635295 -27.372963 9.029962 1 1
1000 22.571904 -25.87422 1.8936085 1 1
1100 17.493795 -21.447274 9.502619 1 1
1200 17.214459 -20.726964 6.3578933 1 1
1300 16.424366 -19.75746 3.9025348 1 1
1400 15.09282 -18.172384 1.7966088 1 1
1500 13.669129 -16.736191 1.3320876 1 1
1600 13.518191 -16.481254 2.2474968 1 1
1700 13.840191 -16.808798 1.848689 1 1
1800 12.705797 -15.654395 2.6658475 1 1
1900 12.560112 -15.376796 1.6651246 1 1
2000 12.11219 -14.943991 1.2347207 1 1
2100 11.681161 -14.453803 1.1856253 1 1
2200 11.380134 -14.15437 1.0983288 1 1
2300 11.404137 -14.206989 1.0886428 1 1
2400 11.267361 -14.00915 1.1353313 1 1
2500 11.086288 -13.866685 1.5189761 1 1
2600 11.241757 -14.031809 1.6088858 1 1
2700 10.741715 -13.522752 1.2648051 1 1
2800 10.594219 -13.461001 1.2068865 1 1
2900 10.497917 -13.243311 0.90549881 1 1
3000 9.8887944 -12.633322 1.2014467 1 1
3100 10.046064 -12.757462 0.72911664 1 1
3200 9.8202521 -12.544235 0.85793687 1 1
3300 9.9932983 -12.729524 1.3692879 1 1
3400 9.4389164 -12.132571 0.83559817 1 1
3500 9.4456791 -12.154808 1.2415677 1 1
3600 9.4291752 -12.13391 1.1892815 1 1
3700 9.2656145 -11.994284 0.93597208 1 1
3800 9.6833674 -12.407022 1.4696321 1 1
3900 9.2075262 -11.996657 1.0201833 1 1
4000 8.704708 -11.395839 1.5366945 1 1
4100 8.496226 -11.160512 0.98385093 1 1
4200 8.5566638 -11.241219 0.84428298 1 1
4300 8.3079987 -10.963542 0.96552044 1 1
4400 8.0878014 -10.695296 0.9598929 1 1
4500 7.8974753 -10.510996 0.67253552 1 1
4600 7.9008492 -10.511956 0.80200878 1 1
4700 7.8469401 -10.46341 0.91408186 1 1
4800 7.8237062 -10.478701 0.80709563 1 1
4900 7.9248576 -10.569715 0.93955604 1 1
5000 7.8285795 -10.450559 0.72760696 1 1
5100 7.8176003 -10.433727 1.0046395 1 1
5200 7.930586 -10.543139 1.1883254 1 1
5300 7.4014327 -10.200353 1.2717149 1 1
5400 7.3398704 -9.9377313 0.8277383 1 1
5500 7.9323894 -10.544566 0.58409181 1 1
5600 7.8256391 -10.452111 0.8371735 1 1
5700 7.5744223 -10.225985 0.56633204 1 1
5800 7.5149231 -10.128901 0.8877957 1 1
5900 7.2696456 -9.868796 1.0183026 1 1
6000 8.172964 -10.8046 0.82048799 1 1
6100 7.569911 -10.224271 0.85335085 1 1
6200 7.5498129 -10.158173 0.69550695 1 1
6300 7.0906227 -9.664124 0.38267058 1 1
6400 6.9720876 -9.556043 0.74772365 1 1
6500 7.2708269 -9.8393843 0.87493485 1 1
6600 7.0968522 -9.7557969 0.66499003 1 1
6700 7.1122649 -9.7305659 1.3152794 1 1
6800 6.9990684 -9.5808587 0.25569509 1 1
6900 7.2436468 -9.8205382 0.94441711 1 1
7000 7.0592104 -9.6306985 0.62683684 1 1
7100 6.7457928 -9.3199995 0.92851433 1 1
7200 7.0005278 -9.645515 0.79975493 1 1
7300 7.0106928 -9.5922649 0.78131757 1 1
7400 6.9425198 -9.5718261 0.3016744 1 1
7500 7.4193009 -9.9953487 0.55537513 1 1
7600 7.1870399 -9.7798145 0.94155142 1 1
7700 6.8261504 -9.3693292 0.78601298 1 1
7800 6.8794916 -9.4362689 0.9335562 1 1
7900 7.0068635 -9.5490666 0.53210657 1 1
8000 6.641609 -9.181226 0.80726821 1 1
8100 6.9290677 -9.4788963 1.1195905 1 1
8200 6.6497084 -9.197688 0.45616164 1 1
8300 6.6000864 -9.207368 0.46307403 1 1
8400 6.7434835 -9.3226196 0.78570419 1 1
8500 7.0766248 -9.5981608 0.48778261 1 1
8600 6.8206587 -9.3646115 0.76420951 1 1
8700 7.2009315 -9.7629817 0.69026433 1 1
8800 7.0581986 -9.636327 0.54467209 1 1
8900 7.2337543 -9.8210795 0.61604427 1 1
9000 6.7053026 -9.2552306 0.24196123 1 1
9100 6.7919694 -9.3561383 0.34320213 1 1
9200 6.8518231 -9.4142511 0.73735875 1 1
9300 6.5891178 -9.1414615 0.45262773 1 1
9400 6.4724853 -9.0217877 0.54837629 1 1
9500 6.3569528 -8.9201793 0.19617724 1 1
9600 6.3765498 -8.947548 0.85408461 1 1
9700 6.5652079 -9.1101844 0.74478711 1 1
9800 6.5099709 -9.0677449 0.69826809 1 1
9900 6.1773299 -8.7085595 0.69981004 1 1
10000 6.3999463 -8.9423632 0.42668066 1 1
Loop time of 0.675636 on 1 procs for 10000 steps with 361 atoms
Performance: 6393974.952 tau/day, 14800.868 timesteps/s
99.7% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.29845 | 0.29845 | 0.29845 | 0.0 | 44.17
Neigh | 0.26869 | 0.26869 | 0.26869 | 0.0 | 39.77
Comm | 0.006007 | 0.006007 | 0.006007 | 0.0 | 0.89
Output | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.11
Modify | 0.077204 | 0.077204 | 0.077204 | 0.0 | 11.43
Other | | 0.02452 | | | 3.63
Nlocal: 361 ave 361 max 361 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1191 ave 1191 max 1191 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1191
Ave neighs/atom = 3.29917
Neighbor list builds = 3609
Dangerous builds = 0
Total wall time: 0:00:00

202
examples/balance/log.15Feb16.balance.g++.4
View File

@ -1,202 +0,0 @@
LAMMPS (15 Feb 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 10[3] 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 1.0083102
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 16.424154 -19.757386 3.9027133 1.1191136 1.0083102
1400 15.04233 -18.126227 1.7539398 1.0858726 1.0193906
1500 13.749022 -16.839766 1.4654778 1.0747922 1.0083102
1600 13.888812 -16.855703 1.8972035 1.0858726 1.0304709
1700 13.647879 -16.652436 1.5110481 1.0526316 1.0304709
1800 12.61308 -15.580445 2.1861667 1.0083102 1.0083102
1900 12.700272 -15.594505 1.6395684 1.0304709 1.0083102
2000 12.204319 -15.16754 1.6302417 1.1080332 1.0083102
2100 11.921129 -14.774621 1.4311256 1.0858726 1.0083102
2200 11.959274 -14.797326 1.4920985 1.0415512 1.0083102
2300 11.633606 -14.455284 1.4447243 1.1412742 1.0193906
2400 12.180014 -14.719121 1.4582702 1.0304709 1.0083102
2500 11.779995 -14.293633 1.2961686 1.0304709 1.0083102
2600 11.86013 -14.272853 1.1970414 1.0415512 1.0193906
2700 11.360658 -13.772549 1.192957 1.0526316 1.0083102
2800 11.045632 -13.438591 1.2007074 1.0083102 1.0193906
2900 10.689472 -13.127138 0.94544611 1.0193906 1.0193906
3000 10.445298 -12.809325 1.3035047 1.0304709 1.0193906
3100 10.22325 -12.599858 1.7838342 1.0304709 1.0083102
3200 10.226845 -12.602391 0.91456469 1.0304709 1.0193906
3300 9.8906692 -12.204654 1.4538962 1.0415512 1.0193906
3400 9.0246858 -11.627057 1.1929498 1.0304709 1.0193906
3500 9.4549317 -11.747347 0.92966653 1.0193906 1.0193906
3600 9.2467281 -11.534358 0.94959796 1.0415512 1.0083102
3700 9.1099307 -11.381318 1.2963887 1.0193906 1.0083102
3800 9.2236074 -11.483205 1.3510186 1.1080332 1.0193906
3900 8.6105519 -10.877844 1.3591509 1.0304709 1.0083102
4000 8.588698 -10.846126 0.76473884 1.0415512 1.0083102
4100 8.5960453 -10.831229 0.93758423 1.0747922 1.0193906
4200 8.1049344 -10.436054 0.74947412 1.0526316 1.0083102
4300 8.2606129 -10.471049 0.64465155 1.0193906 1.0193906
4400 8.0777962 -10.288476 1.1145052 1.0193906 1.0083102
4500 7.9202904 -10.10427 0.49016698 1.0304709 1.0083102
4600 8.2366755 -10.434942 0.65930769 1.0193906 1.0083102
4700 7.9313531 -10.13685 1.097861 1.0304709 1.0083102
4800 7.8637296 -10.085957 0.56015483 1.0304709 1.0193906
4900 7.3410322 -9.5357686 0.89340163 1.0304709 1.0193906
5000 7.6647481 -9.8529515 0.8283225 1.0193906 1.0193906
5100 7.4114006 -9.5917802 0.64812231 1.0083102 1.0193906
5200 7.6261959 -9.8178843 0.90517452 1.0193906 1.0083102
5300 7.6501619 -9.8428477 1.028077 1.0304709 1.0083102
5400 7.4694373 -9.6434672 0.38259983 1.0193906 1.0083102
5500 7.3111918 -9.4803007 0.47921149 1.0193906 1.0193906
5600 7.2132446 -9.3694039 0.71282856 1.0193906 1.0083102
5700 6.8349744 -9.0018958 0.85688618 1.0193906 1.0083102
5800 7.1978042 -9.3667457 0.61717818 1.0304709 1.0193906
5900 7.1441033 -9.3263118 0.32840394 1.0193906 1.0083102
6000 7.0943691 -9.2621241 1.3099316 1.0083102 1.0083102
6100 6.9547586 -9.1026607 0.44492974 1.0193906 1.0083102
6200 7.0932682 -9.2934579 0.93444691 1.0415512 1.0083102
6300 7.0536275 -9.2562193 0.57578551 1.0193906 1.0193906
6400 6.8839921 -9.0513091 0.65690774 1.0193906 1.0083102
6500 6.7618431 -8.9037814 0.6011838 1.0304709 1.0193906
6600 6.6600729 -8.7979286 0.73495903 1.0193906 1.0193906
6700 6.6544136 -8.8089155 0.41206297 1.0304709 1.0193906
6800 6.7935502 -8.9405122 1.022055 1.0193906 1.0083102
6900 6.6603594 -8.8085894 0.4271189 1.0526316 1.0193906
7000 6.4894888 -8.6794785 0.64389173 1.0526316 1.0193906
7100 6.6252776 -8.776746 1.3915989 1.0193906 1.0193906
7200 6.6680717 -8.8468379 0.60275261 1.0193906 1.0193906
7300 6.697874 -8.8458161 0.50887488 1.0637119 1.0083102
7400 6.2112277 -8.340139 0.45211042 1.0415512 1.0193906
7500 6.4923853 -8.6255862 0.79982162 1.0083102 1.0193906
7600 6.2922271 -8.4027197 0.33603817 1.0304709 1.0083102
7700 6.5744688 -8.7079756 0.51620003 1.0415512 1.0083102
7800 6.6730316 -8.8278613 1.2334484 1.0304709 1.0083102
7900 6.3831791 -8.4878853 0.49555781 1.0415512 1.0193906
8000 6.690559 -8.7918607 0.88102021 1.0415512 1.0083102
8100 6.5390375 -8.6612074 0.45605815 1.0304709 1.0193906
8200 6.6957638 -8.8406262 0.45001955 1.0193906 1.0083102
8300 6.8684401 -9.0293678 0.64215355 1.0083102 1.0083102
8400 6.4416293 -8.5841829 0.53513285 1.0193906 1.0193906
8500 6.6854101 -8.8269391 0.81750487 1.0637119 1.0083102
8600 6.588469 -8.7315753 0.33201251 1.0083102 1.0083102
8700 6.2974312 -8.4104697 0.57054382 1.0083102 1.0083102
8800 6.4691853 -8.5985479 0.95554418 1.0415512 1.0083102
8900 6.7437807 -8.8949865 0.69067866 1.0415512 1.0083102
9000 6.5681473 -8.6984555 0.88464065 1.0193906 1.0083102
9100 6.6158471 -8.7398687 0.72347757 1.0193906 1.0083102
9200 6.4521137 -8.6048511 0.75093363 1.0193906 1.0193906
9300 6.4179685 -8.5582051 1.0072192 1.0083102 1.0083102
9400 6.580258 -8.7234535 0.56842466 1.0193906 1.0193906
9500 6.4125418 -8.56348 0.36394135 1.0304709 1.0193906
9600 6.6723409 -8.8402798 0.56711277 1.0304709 1.0193906
9700 6.4522736 -8.594767 0.43495668 1.0193906 1.0083102
9800 6.2127437 -8.3329761 0.68977311 1.0304709 1.0193906
9900 6.4360513 -8.5839262 1.1702062 1.0304709 1.0193906
10000 6.3393653 -8.4396274 0.46277884 1.0304709 1.0193906
Loop time of 0.389322 on 4 procs for 10000 steps with 361 atoms
Performance: 11096205.412 tau/day, 25685.661 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 | 0.061902 | 0.074659 | 0.098288 | 5.1 | 19.18
Neigh | 0.061993 | 0.067136 | 0.078793 | 2.6 | 17.24
Comm | 0.10335 | 0.13334 | 0.15511 | 5.6 | 34.25
Output | 0.0017662 | 0.0020409 | 0.0027893 | 1.0 | 0.52
Modify | 0.037374 | 0.038055 | 0.038669 | 0.2 | 9.77
Other | | 0.07409 | | | 19.03
Nlocal: 90.25 ave 92 max 88 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Nghost: 36 ave 38 max 34 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Neighs: 276.75 ave 448 max 153 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Total # of neighbors = 1107
Ave neighs/atom = 3.06648
Neighbor list builds = 3472
Dangerous builds = 0
Total wall time: 0:00:00

2
src/REPLICA/neb.cpp
View File

@ -228,7 +228,7 @@ void NEB::run()
// perform regular NEB for n1steps or until replicas converge
// retrieve PE values from fix NEB and print every nevery iterations
// break induced if converged
// break out of while loop early if converged
// damped dynamic min styles insure all replicas converge together
timer->init();

6
src/REPLICA/prd.cpp
View File

@ -765,10 +765,10 @@ void PRD::log_event()
/* ----------------------------------------------------------------------
communicate atom coords and image flags in ireplica to all other replicas
one proc per replica:
if one proc per replica:
direct overwrite via bcast
else atoms could be stored in different order or on different procs:
collect to root proc of event replica
else atoms could be stored in different order on a proc or on different procs:
gather to root proc of event replica
bcast to roots of other replicas
bcast within each replica
each proc extracts info for atoms it owns using atom IDs

2
src/version.h
View File

@ -1 +1 @@
#define LAMMPS_VERSION "26 Sep 2016"
#define LAMMPS_VERSION "27 Sep 2016"