diff --git a/examples/PACKAGES/latboltz/confined_colloid/confined_colloids.in b/examples/PACKAGES/latboltz/confined_colloid/in.confined_colloids similarity index 99% rename from examples/PACKAGES/latboltz/confined_colloid/confined_colloids.in rename to examples/PACKAGES/latboltz/confined_colloid/in.confined_colloids index 228b5400a2..0006ae346c 100644 --- a/examples/PACKAGES/latboltz/confined_colloid/confined_colloids.in +++ b/examples/PACKAGES/latboltz/confined_colloid/in.confined_colloids @@ -19,7 +19,7 @@ units micro dimension 3 boundary p p f atom_style molecular -read_data ../confinedcolloids.dat +read_data confinedcolloids.dat mass * 0.00010287 @@ -102,4 +102,5 @@ fix walllo ForceAtoms wall/lj126 zlo 0.0 20.0 0.8071542386 0.906 units box thermo 50 -run 400 +#run 400 +run 100 diff --git a/examples/PACKAGES/latboltz/confined_colloid/log.09Mar22.confined_colloids.g++.4 b/examples/PACKAGES/latboltz/confined_colloid/log.09Mar22.confined_colloids.g++.4 new file mode 100644 index 0000000000..d27d7da3ba --- /dev/null +++ b/examples/PACKAGES/latboltz/confined_colloid/log.09Mar22.confined_colloids.g++.4 @@ -0,0 +1,190 @@ +LAMMPS (17 Feb 2022) +#===========================================================================# +# System of colloidal particles under shear. # +# # +# Run consists of 10x12x4 particles, each composed of 3613 particle nodes # +# (3612 particles forming a spherical shell, and 1 central particle). # +# 280 x 280 x 101 lattice-Boltzmann grid sites. # +# # +# This simulation is used to illustrate the simulation time of a realistic # +# implementation of the lb/fluid fix. # +# The data file "confinedcolloids.dat" is quite large and so is not # +# included here. It can be obtained from: # +# http://publish.uwo.ca/~cdennist/confinedcolloids.dat.gz # +# # +# Sample output from this run can be found in the file: # +# results64.out # +#===========================================================================# + +units micro +dimension 3 +boundary p p f +atom_style molecular +read_data confinedcolloids.dat +Reading data file ... + orthogonal box = (0 0 0) to (16.8 16.8 6) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 1734240 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.372 seconds + read_data CPU = 34.950 seconds + +mass * 0.00010287 + +#---------------------------------------------------------------------------- +# Need a neighbor bin size smaller than the lattice-Boltzmann grid spacing +# to ensure that the particles belonging to a given processor remain inside +# that processors lattice-Boltzmann grid. +# The arguments for neigh_modify have been set to "delay 0 every 1", again +# to ensure that the particles belonging to a given processor remain inside +# that processors lattice-Boltzmann grid. However, these values can likely +# be somewhat increased without issue. If a problem does arise (a particle +# is outside of its processors LB grid) an error message is printed and +# the simulation is terminated. +#---------------------------------------------------------------------------- +neighbor 0.03 bin +neigh_modify delay 0 every 1 +neigh_modify exclude type 2 2 +neigh_modify exclude type 2 1 + +#---------------------------------------------------------------------------- +# ForceAtoms are the particles at the center of each colloidal object which +# do not interact with the fluid, but are used to implement the hard-sphere +# interactions. +#---------------------------------------------------------------------------- +group ForceAtoms type 1 +480 atoms in group ForceAtoms + +#---------------------------------------------------------------------------- +# FluidAtoms are the particles representing the surface of the colloidal +# object which do interact with the fluid. +#---------------------------------------------------------------------------- +group FluidAtoms type 2 +1733760 atoms in group FluidAtoms + +#---------------------------------------------------------------------------- +# Implement a hard-sphere interaction between the particles at the center of +# each colloidal object (use a truncated and shifted Lennard-Jones +# potential). +#---------------------------------------------------------------------------- +pair_style lj/cut 1.572 +pair_coeff * * 0.0 0.0 1.572 +pair_coeff 1 1 10.0 1.400492785 1.572 +pair_modify shift yes + +timestep 0.001 + +#--------------------------------------------------------------------------- +# Create a lattice-Boltzmann fluid covering the simulation domain. +# This fluid feels a force due to the particles specified through FluidAtoms +# (however, this fix does not explicitly apply a force back on to these +# particles...this is accomplished through the use of the lb/viscous fix). +# Use a fluid density = 1.0, fluid viscosity = 1.0, (water at STP) and a +# lattice spacing dx=0.06. +# Implement top/bottomw walls moving at speeds of 20.0 in opposite directions +#---------------------------------------------------------------------------- +fix 1 FluidAtoms lb/fluid 1 1.0 1.0 dx 0.06 zwall_velocity -20.0 20.0 +Using a lattice-Boltzmann grid of 280 by 280 by 101 total grid points. (../fix_lb_fluid.cpp:486) +Local Grid Geometry created. (../fix_lb_fluid.cpp:1018) + +#---------------------------------------------------------------------------- +# Apply the force due to the fluid onto the FluidAtoms particles (again, +# these atoms represent the surface of the colloidal object, which should +# interact with the fluid). +#---------------------------------------------------------------------------- +fix 2 FluidAtoms lb/viscous + +#---------------------------------------------------------------------------- +# Each colloidal object (spherical shell of particles and central particle) +# is specified as a separate molecule in the confinedcolloids.dat data +# file. Integrate the motion of each of these sets of particles as rigid +# objects which move and rotate together. +#---------------------------------------------------------------------------- +fix 3 all rigid molecule + 480 rigid bodies with 1734240 atoms + +#---------------------------------------------------------------------------- +# Implement a repulsive interaction between the ForceAtoms particles, and the +# upper and lower z-walls. (A truncated and shifted Lennard-Jones potential +# is used). +#---------------------------------------------------------------------------- +fix wallhi ForceAtoms wall/lj126 zhi 5.88 20.0 0.8071542386 0.906 units box +fix walllo ForceAtoms wall/lj126 zlo 0.0 20.0 0.8071542386 0.906 units box + +#dump ParticleTracking ForceAtoms custom 50 test.track id mol x y z vx vy vz + +thermo 50 + +#run 400 +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix lb/fluid command: + +@Article{Denniston et al., + author = {C. Denniston, N. Afrasiabian, M.G. Cole-Andre,F.E. Mackay, S.T.T. Ollila, T. Whitehead}, + title = {LAMMPS lb/fluid fix version 2: Improved Hydrodynamic Forces Implemented into LAMMPS through a lattice-Boltzmann fluid}, journal = {Comp.~Phys.~Comm.}, + year = 2022, + volume = 275, + pages = {108318} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + + generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.602 + ghost atom cutoff = 1.602 + binsize = 0.801, bins = 21 21 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 373.3 | 373.3 | 373.3 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 0 0 0 0 + 50 4511970.8 0 0 89.610701 0.21526205 + 100 16113793 0 0 320.0305 -0.54714356 +Loop time of 2168.87 on 4 procs for 100 steps with 1734240 atoms + +Performance: 3983.646 ns/day, 0.006 hours/ns, 0.046 timesteps/s +99.9% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.67377 | 0.70143 | 0.72779 | 2.5 | 0.03 +Bond | 4.19e-05 | 6.0825e-05 | 7.85e-05 | 0.0 | 0.00 +Neigh | 1978.7 | 1982.4 | 1985.9 | 6.3 | 91.40 +Comm | 9.4132 | 12.886 | 16.538 | 78.3 | 0.59 +Output | 0.0089264 | 0.016853 | 0.024638 | 4.3 | 0.00 +Modify | 171.19 | 171.23 | 171.27 | 0.3 | 7.89 +Other | | 1.598 | | | 0.07 + +Nlocal: 433560 ave 433560 max 433560 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 397888 ave 397888 max 397888 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 60 ave 60 max 60 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 240 +Ave neighs/atom = 0.00013838915 +Ave special neighs/atom = 0 +Neighbor list builds = 16 +Dangerous builds = 0 +Total wall time: 0:39:00 diff --git a/examples/PACKAGES/latboltz/confined_colloid/results64.out b/examples/PACKAGES/latboltz/confined_colloid/results64.out deleted file mode 100644 index e812f92313..0000000000 --- a/examples/PACKAGES/latboltz/confined_colloid/results64.out +++ /dev/null @@ -1,83 +0,0 @@ -LAMMPS (29 Sep 2021 - Update 1) -Reading data file ... - orthogonal box = (0.0000000 0.0000000 0.0000000) to (16.800000 16.800000 6.0000000) - 4 by 8 by 2 MPI processor grid - reading atoms ... - 1734240 atoms -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.018 seconds - read_data CPU = 1.916 seconds -480 atoms in group ForceAtoms -1733760 atoms in group FluidAtoms -Using a lattice-Boltzmann grid of 280 by 280 by 101 total grid points. (../fix_lb_fluid.cpp:477) -Local Grid Geometry created. (../fix_lb_fluid.cpp:1023) -First Run initialized - 480 rigid bodies with 1734240 atoms -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.602 - ghost atom cutoff = 1.602 - binsize = 0.801, bins = 21 21 8 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d - bin: standard -Setting up Verlet run ... - Unit style : micro - Current step : 0 - Time step : 0.001 -Per MPI rank memory allocation (min/avg/max) = 97.31 | 97.33 | 97.36 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 0 0 0 0 - 50 4511970.8 0 0 89.610701 0.21526205 - 100 16113793 0 0 320.0305 -0.54714356 - 150 31550748 67.191512 0 693.81006 1.2310415 - 200 46439326 498.87168 0 1421.1872 4.0383841 - 250 61684647 1043.9263 0 2269.0239 6.4736851 - 300 80760268 1365.1861 0 2969.138 8.4186043 - 350 1.0442842e+08 1296.934 0 3370.9509 8.9271065 - 400 1.2759824e+08 817.33984 0 3351.5245 6.8724618 -Loop time of 528.696 on 64 procs for 400 steps with 1734240 atoms - -Performance: 65368.335 ns/day, 0.000 hours/ns, 0.757 timesteps/s -99.2% CPU use with 64 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.053098 | 0.071612 | 0.096152 | 4.1 | 0.01 -Bond | 9.7577e-05 | 0.00012984 | 0.00017322 | 0.0 | 0.00 -Neigh | 301.06 | 394.1 | 493.41 | 450.6 | 74.54 -Comm | 7.8705 | 106.94 | 200.63 | 865.5 | 20.23 -Output | 0.0047098 | 0.0052866 | 0.0055549 | 0.3 | 0.00 -Modify | 25.511 | 26.848 | 28.764 | 17.8 | 5.08 -Other | | 0.736 | | | 0.14 - -Nlocal: 27097.5 ave 28368 max 25504 min -Histogram: 16 0 0 8 8 0 0 0 16 16 -Nghost: 166100.0 ave 167736 max 164146 min -Histogram: 16 0 4 12 0 0 0 0 12 20 -Neighs: 14.0625 ave 21 max 6 min -Histogram: 8 4 4 0 12 0 8 12 12 4 - -Total # of neighbors = 900 -Ave neighs/atom = 0.00051895931 -Ave special neighs/atom = 0.0000000 -Neighbor list builds = 144 -Dangerous builds = 0 - -LB equilibriumDist time: 3.490595 -LB update time: 8.100787 -LB PCalc time: 4.473729 -LB fluidForce time: 7.598387 -LB CorrectU time: 1.830964 -Total wall time: 0:08:54 diff --git a/examples/PACKAGES/latboltz/diffusingsphere/trapnewsphere.in b/examples/PACKAGES/latboltz/diffusingsphere/in.trapnewsphere similarity index 92% rename from examples/PACKAGES/latboltz/diffusingsphere/trapnewsphere.in rename to examples/PACKAGES/latboltz/diffusingsphere/in.trapnewsphere index a256506a24..0b40b1fbad 100644 --- a/examples/PACKAGES/latboltz/diffusingsphere/trapnewsphere.in +++ b/examples/PACKAGES/latboltz/diffusingsphere/in.trapnewsphere @@ -2,13 +2,15 @@ # Large colloidal sphere difusing around. # # # # In the first stage, the sphere is constructed by condensing atoms onto # -# the surface of a spherica region. # +# the surface of a spherical region. There are a flag you can change to # +# either bond atoms into a spherical shell or integrate them as a rigid body# # # # To run this example, LAMMPS needs to be compiled with a the following # # packages: RIGID, LATBOTLZ # # # -# Sample output from this run can be found in the file: # -# 'dump.polymer.lammpstrj' # +# If you uncomment the "dump..." line, sample output from this run # +# can be found in the file: # +# 'dump.trapnewsphere.lammpstrj' # # and viewed using, e.g., the VMD software. # # # #===========================================================================# @@ -60,7 +62,7 @@ fix wall all wall/region mysphere lj93 15.0 1.5 5.28 fix 2 all nve -dump mydump all atom 10000 out.lammpstrj +#dump mydump all atom 10000 dump.trapnewsphere.lammpstrj run 20000 @@ -191,7 +193,7 @@ if "${is_bonded} == 1" then & else & "variable comdatafile string trap_n${n_nodes}_st${stpts}_dt${tstep}.out" -fix printCM all print 10 "$(step) $(f_FL) ${cmx} ${cmy} ${cmz} ${vcmx} ${vcmy} ${vcmz}" file ${comdatafile} screen no +#fix printCM all print 10 "$(step) $(f_FL) ${cmx} ${cmy} ${cmz} ${vcmx} ${vcmy} ${vcmz}" file ${comdatafile} screen no run 10000 #run 25000000 \ No newline at end of file diff --git a/examples/PACKAGES/latboltz/diffusingsphere/log.09Mar22.trapnewsphere.g++.4 b/examples/PACKAGES/latboltz/diffusingsphere/log.09Mar22.trapnewsphere.g++.4 new file mode 100644 index 0000000000..8e68aada8f --- /dev/null +++ b/examples/PACKAGES/latboltz/diffusingsphere/log.09Mar22.trapnewsphere.g++.4 @@ -0,0 +1,388 @@ +LAMMPS (17 Feb 2022) +#===========================================================================# +# Large colloidal sphere difusing around. # +# # +# In the first stage, the sphere is constructed by condensing atoms onto # +# the surface of a spherical region. There are a flag you can change to # +# either bond atoms into a spherical shell or integrate them as a rigid body# +# # +# To run this example, LAMMPS needs to be compiled with a the following # +# packages: RIGID, LATBOTLZ # +# # +# If you uncomment the "dump..." line, sample output from this run # +# can be found in the file: # +# 'dump.trapnewsphere.lammpstrj' # +# and viewed using, e.g., the VMD software. # +# # +#===========================================================================# + +units nano +dimension 3 +boundary p p p + +region mybox block -24 24 -24 24 -24 24 + +# flag indicating whether sphere will be bonded or rigid, 0 or 1 +variable is_bonded equal 0 +# timestep for the LB run (setup uses different timesteps) +variable tstep equal 0.00025 +# number of stencil points in any direction. could be 2, 3, or 4 +variable stpts equal 2 + +if "${is_bonded} == 1" then "create_box 1 mybox bond/types 10 extra/bond/per/atom 12" else "create_box 1 mybox" +create_box 1 mybox +Created orthogonal box = (-24 -24 -24) to (24 24 24) + 1 by 2 by 2 MPI processor grid + +#---------------------------------------------------------------------------- +# Create a spherical region and then fill it with atoms +#---------------------------------------------------------------------------- +region mysphereinside sphere 0 0 0 4.0 + +#variable n_nodes equal 216 +variable n_nodes equal 284 +create_atoms 1 random ${n_nodes} 1234 mysphereinside units box +create_atoms 1 random 284 1234 mysphereinside units box +Created 284 atoms + using box units in orthogonal box = (-24 -24 -24) to (24 24 24) + create_atoms CPU = 0.001 seconds + +pair_style soft 1.0 +pair_coeff * * 0.0 +variable prefactor equal ramp(0,30) +fix 1 all adapt 1 pair soft a * * v_prefactor + +mass * 1.0 + +#---------------------------------------------------------------------------- +# Set up and do an initial run to push the atoms apart as the random creation +# could have them overlapping too much for stability. +#---------------------------------------------------------------------------- +timestep 0.002 + +# Define sphere where minimum of wall potential is at r=4 so +# regions is 4 + (2/5)^(1/6) sigma +region mysphere sphere 0 0 0 5.28756 +fix wall all wall/region mysphere lj93 15.0 1.5 5.28 + +fix 2 all nve + +#dump mydump all atom 10000 dump.trapnewsphere.lammpstrj + +run 20000 + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.1 + ghost atom cutoff = 1.1 + binsize = 0.55, bins = 88 88 88 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair soft, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.944 | 3.944 | 3.944 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 0 0 0 0 + 20000 317.05614 618.63581 0 2476.8578 0.030715 +Loop time of 0.573686 on 4 procs for 20000 steps with 284 atoms + +Performance: 6024197.192 ns/day, 0.000 hours/ns, 34862.252 timesteps/s +100.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.062609 | 0.070036 | 0.076149 | 1.8 | 12.21 +Neigh | 0.21074 | 0.2209 | 0.2305 | 1.5 | 38.51 +Comm | 0.17847 | 0.19084 | 0.21153 | 3.0 | 33.26 +Output | 1.74e-05 | 2.58e-05 | 5.02e-05 | 0.0 | 0.00 +Modify | 0.079214 | 0.082596 | 0.085481 | 0.8 | 14.40 +Other | | 0.009288 | | | 1.62 + +Nlocal: 71 ave 73 max 69 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Nghost: 54.75 ave 57 max 53 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Neighs: 107.25 ave 127 max 85 min +Histogram: 1 0 0 1 0 0 0 0 1 1 + +Total # of neighbors = 429 +Ave neighs/atom = 1.5105634 +Neighbor list builds = 1996 +Dangerous builds = 1993 + +unfix wall +fix wall all wall/region mysphere lj93 50.0 1.5 5.68 + +unfix 1 + +#---------------------------------------------------------------------------- +# Do a run to condense the atoms onto the spherical surface and anneal them +# so they will be orderly aranged onto a semi-triangular mesh on the sphere +#---------------------------------------------------------------------------- +pair_style lj/cut 1.68359 +#pair_coeff * * 0.002 1.5 1.68369 +pair_coeff * * 0.0005 1.5 1.68369 + +fix 3 all langevin 1.5 0.01 100.0 5678 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes +comm_modify cutoff 2.5 + +run 500000 + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.98369 + ghost atom cutoff = 2.5 + binsize = 0.991845, bins = 49 49 49 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.277 | 3.277 | 3.277 Mbytes +Step Temp E_pair E_mol TotEng Press + 20000 317.05614 626.83186 0 2485.0538 0.034256287 + 520000 0.20789564 780.54747 0 781.76592 0.028916791 +Loop time of 12.8226 on 4 procs for 500000 steps with 284 atoms + +Performance: 6738089.440 ns/day, 0.000 hours/ns, 38993.573 timesteps/s +100.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.6508 | 3.1904 | 3.6443 | 20.0 | 24.88 +Neigh | 0.68551 | 0.75012 | 0.80362 | 5.1 | 5.85 +Comm | 3.7915 | 4.3143 | 4.922 | 19.6 | 33.65 +Output | 2.26e-05 | 3.335e-05 | 6.29e-05 | 0.0 | 0.00 +Modify | 3.1825 | 3.2495 | 3.3155 | 2.6 | 25.34 +Other | | 1.318 | | | 10.28 + +Nlocal: 71 ave 74 max 69 min +Histogram: 1 0 1 0 1 0 0 0 0 1 +Nghost: 109.75 ave 113 max 105 min +Histogram: 1 0 0 0 0 1 0 0 1 1 +Neighs: 613.25 ave 718 max 495 min +Histogram: 1 0 0 1 0 0 0 1 0 1 + +Total # of neighbors = 2453 +Ave neighs/atom = 8.6373239 +Neighbor list builds = 13515 +Dangerous builds = 0 + +minimize 0.0 1.0e-8 1000 100000 + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 4.402 | 4.402 | 4.402 Mbytes +Step Temp E_pair E_mol TotEng Press + 520000 0.20789564 780.54747 0 781.76592 0.028916791 + 520004 0.20789564 780.00993 0 781.22838 0.02889732 +Loop time of 0.00296133 on 4 procs for 4 steps with 284 atoms + +99.8% CPU use with 4 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = linesearch alpha is zero + Energy initial, next-to-last, final = + 780.547473373201 780.009929329778 780.009929329778 + Force two-norm initial, final = 40.166574 13.723713 + Force max component initial, final = 4.2404394 1.5423956 + Final line search alpha, max atom move = 6.0381565e-11 9.3132257e-11 + Iterations, force evaluations = 4 69 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0009509 | 0.0010909 | 0.0014002 | 0.5 | 36.84 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0007064 | 0.0010256 | 0.0011795 | 0.6 | 34.63 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0.000204 | 0.00024405 | 0.0002982 | 0.0 | 8.24 +Other | | 0.0006008 | | | 20.29 + +Nlocal: 71 ave 72 max 69 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Nghost: 109.75 ave 113 max 107 min +Histogram: 1 1 0 0 0 0 1 0 0 1 +Neighs: 612.75 ave 726 max 504 min +Histogram: 1 0 0 1 0 0 1 0 0 1 + +Total # of neighbors = 2451 +Ave neighs/atom = 8.6302817 +Neighbor list builds = 0 +Dangerous builds = 0 + +unfix wall +unfix 2 +unfix 3 + +#---------------------------------------------------------------------------- +# If bonded, bond the atoms together at something close to their current +# configuration +#---------------------------------------------------------------------------- + +variable total_mass equal 0.002398 +variable node_mass equal "v_total_mass / v_n_nodes" +mass * ${node_mass} +mass * 8.44366197183099e-06 + +if "${is_bonded} == 1" then "bond_style harmonic" "bond_coeff 1 25.0 0.869333" "bond_coeff 2 25.0 0.948" "bond_coeff 3 25.0 1.026666" "bond_coeff 4 25.0 1.105333" "bond_coeff 5 25.0 1.184" "bond_coeff 6 25.0 1.262666" "bond_coeff 7 25.0 1.341333" "bond_coeff 8 25.0 1.42" "bond_coeff 9 25.0 1.498666" "bond_coeff 10 25.0 1.577333" "create_bonds many all all 1 0.83 0.908666" "create_bonds many all all 2 0.908667 0.987333" "create_bonds many all all 3 0.987334 1.066" "create_bonds many all all 4 1.066001 1.144666" "create_bonds many all all 5 1.144667 1.223333" "create_bonds many all all 6 1.223334 1.302" "create_bonds many all all 7 1.302001 1.380666" "create_bonds many all all 8 1.380667 1.459333" "create_bonds many all all 9 1.459334 1.538" "create_bonds many all all 10 1.538001 1.61667" + +if "${is_bonded} == 1" then "pair_style lj/cut 5.05108" "pair_coeff * * 0.5 4.5" else "pair_style lj/cut 1.2" "pair_coeff * * 0.0 0.0" +pair_style lj/cut 1.2 +pair_coeff * * 0.0 0.0 + +timestep ${tstep} +timestep 0.00025 + +#---------------------------------------------------------------------------- +# You could uncomment the following lines and then turn off the noise and +# comment out the trap (following) to instead do a run that drags the +# sphere through the fluid to measure the drag force. +#---------------------------------------------------------------------------- +#variable total_force equal 8.0 +#variable node_force equal "v_total_force / v_n_nodes" +#variable oscillateY equal cos(step*0.0005)/(-0.004+50*v_tstep)/v_n_nodes +#variable oscillateZ equal cos(step*0.0003)/(-0.004+50*v_tstep)/v_n_nodes +#fix drag all addforce ${node_force} v_oscillateY v_oscillateZ + +#---------------------------------------------------------------------------- +# Trap the sphere along x (could be done experimentally using optical +# tweezers. +#---------------------------------------------------------------------------- +variable fx atom -x*4.14195/284.0 +fix trap all addforce v_fx 0.0 0.0 # needs to go before fix lb/fluid and lb/viscous + +#---------------------------------------------------------------------------- +# Set up the lb/fluid parameters for water and at a temperature of 300 K. If +# the colloid is integrated with the rigid fix, the dof are not +# automatically calculated correctly but as this would then be a rigid +# sphere it is clear it should have 6 degrees of freedom. +#---------------------------------------------------------------------------- +if "${is_bonded} == 1" then "fix FL all lb/fluid 1 1.0 0.0009982071 stencil ${stpts} dx 1.2 noise 300.0 181920" else "fix FL all lb/fluid 1 1.0 0.0009982071 stencil ${stpts} dx 1.2 noise 300.0 181920 dof 6" +fix FL all lb/fluid 1 1.0 0.0009982071 stencil ${stpts} dx 1.2 noise 300.0 181920 dof 6 +fix FL all lb/fluid 1 1.0 0.0009982071 stencil 2 dx 1.2 noise 300.0 181920 dof 6 +Using a lattice-Boltzmann grid of 40 by 40 by 40 total grid points. (../fix_lb_fluid.cpp:486) +Local Grid Geometry created. (../fix_lb_fluid.cpp:1018) + +fix 2 all lb/viscous + +if "${is_bonded} == 1" then "fix 3 all nve" else "fix 3 all rigid group 1 all" +fix 3 all rigid group 1 all + 1 rigid bodies with 284 atoms + +#equilibration run +run 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix lb/fluid command: + +@Article{Denniston et al., + author = {C. Denniston, N. Afrasiabian, M.G. Cole-Andre,F.E. Mackay, S.T.T. Ollila, T. Whitehead}, + title = {LAMMPS lb/fluid fix version 2: Improved Hydrodynamic Forces Implemented into LAMMPS through a lattice-Boltzmann fluid}, journal = {Comp.~Phys.~Comm.}, + year = 2022, + volume = 275, + pages = {108318} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.306 | 5.306 | 5.306 Mbytes +Step Temp E_pair E_mol TotEng Press + 520004 8.9102565e-07 0 0 1.8452924e-08 6.7761632e-05 + 530004 3.474402 0 0 0.071954018 -0.00061159689 +Loop time of 238.57 on 4 procs for 10000 steps with 284 atoms + +Performance: 905.396 ns/day, 0.027 hours/ns, 41.916 timesteps/s +100.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.07901 | 0.086329 | 0.095378 | 2.0 | 0.04 +Neigh | 0.012928 | 0.013445 | 0.013795 | 0.3 | 0.01 +Comm | 0.18848 | 0.1969 | 0.20455 | 1.3 | 0.08 +Output | 4.07e-05 | 5.9575e-05 | 0.0001157 | 0.0 | 0.00 +Modify | 238.01 | 238.02 | 238.03 | 0.1 | 99.77 +Other | | 0.2536 | | | 0.11 + +Nlocal: 71 ave 84 max 59 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Nghost: 110.75 ave 121 max 101 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Neighs: 243.25 ave 285 max 209 min +Histogram: 1 1 0 0 0 0 1 0 0 1 + +Total # of neighbors = 973 +Ave neighs/atom = 3.4260563 +Neighbor list builds = 52 +Dangerous builds = 0 + +# data gathering run +reset_timestep 0 + +#---------------------------------------------------------------------------- +# Create variables containing the positions/velocity of the colloids center +# of mass. +#---------------------------------------------------------------------------- +variable cmx equal xcm(all,x) +variable cmy equal xcm(all,y) +variable cmz equal xcm(all,z) + +variable vcmx equal vcm(all,x) +variable vcmy equal vcm(all,y) +variable vcmz equal vcm(all,z) + +if "${is_bonded} == 1" then "variable comdatafile string trap_nb${n_nodes}_st${stpts}_dt${tstep}.out" else "variable comdatafile string trap_n${n_nodes}_st${stpts}_dt${tstep}.out" +variable comdatafile string trap_n${n_nodes}_st${stpts}_dt${tstep}.out +variable comdatafile string trap_n284_st${stpts}_dt${tstep}.out +variable comdatafile string trap_n284_st2_dt${tstep}.out +variable comdatafile string trap_n284_st2_dt0.00025.out + +#fix printCM all print 10 "$(step) $(f_FL) ${cmx} ${cmy} ${cmz} ${vcmx} ${vcmy} ${vcmz}" file ${comdatafile} screen no + +run 10000 + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.306 | 5.306 | 5.306 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 3.474402 0 0 0.071954018 0.00181615 + 10000 2.6284662 0 0 0.054434894 0.00098091301 +Loop time of 237.772 on 4 procs for 10000 steps with 284 atoms + +Performance: 908.435 ns/day, 0.026 hours/ns, 42.057 timesteps/s +100.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.079283 | 0.087287 | 0.095198 | 2.6 | 0.04 +Neigh | 0.0133 | 0.013789 | 0.014439 | 0.3 | 0.01 +Comm | 0.18949 | 0.1975 | 0.20661 | 1.8 | 0.08 +Output | 2.88e-05 | 4.3675e-05 | 8.58e-05 | 0.0 | 0.00 +Modify | 237.21 | 237.22 | 237.22 | 0.0 | 99.77 +Other | | 0.253 | | | 0.11 + +Nlocal: 71 ave 87 max 54 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Nghost: 110 ave 125 max 100 min +Histogram: 1 1 0 0 1 0 0 0 0 1 +Neighs: 243.25 ave 264 max 207 min +Histogram: 1 0 0 0 0 0 1 0 1 1 + +Total # of neighbors = 973 +Ave neighs/atom = 3.4260563 +Neighbor list builds = 53 +Dangerous builds = 0 +#run 25000000 +Total wall time: 0:08:09 diff --git a/examples/PACKAGES/latboltz/diffusingsphere/out.lammpstrj b/examples/PACKAGES/latboltz/diffusingsphere/out.lammpstrj deleted file mode 100644 index 11db08e425..0000000000 --- a/examples/PACKAGES/latboltz/diffusingsphere/out.lammpstrj +++ /dev/null @@ -1,16701 +0,0 @@ -ITEM: TIMESTEP -0 -ITEM: NUMBER OF ATOMS -284 -ITEM: BOX BOUNDS pp pp pp --2.4000000000000000e+01 2.4000000000000000e+01 --2.4000000000000000e+01 2.4000000000000000e+01 --2.4000000000000000e+01 2.4000000000000000e+01 -ITEM: ATOMS id type xs ys zs -51 1 0.507407 0.497397 0.418334 -1 1 0.511868 0.470841 0.423506 -45 1 0.472064 0.483306 0.426355 -35 1 0.510757 0.459606 0.432126 -42 1 0.53542 0.468352 0.43318 -19 1 0.461811 0.495058 0.440786 -23 1 0.470912 0.452338 0.443905 -17 1 0.524412 0.461729 0.448287 -57 1 0.536054 0.46403 0.451541 -7 1 0.482189 0.476078 0.445009 -61 1 0.504113 0.466479 0.445438 -41 1 0.516559 0.470694 0.450296 -15 1 0.535103 0.468829 0.443823 -58 1 0.559954 0.487661 0.448723 -25 1 0.461861 0.490904 0.452904 -8 1 0.514715 0.490061 0.449004 -39 1 0.532923 0.496021 0.452634 -10 1 0.468799 0.439735 0.45627 -69 1 0.512173 0.430284 0.456292 -65 1 0.466083 0.451635 0.464619 -52 1 0.51264 0.445546 0.456497 -37 1 0.458646 0.464278 0.454147 -62 1 0.48077 0.476198 0.464765 -26 1 0.51407 0.467898 0.455211 -9 1 0.527516 0.466301 0.458992 -54 1 0.537482 0.466897 0.465008 -66 1 0.539942 0.465785 0.456656 -64 1 0.489963 0.48308 0.454425 -2 1 0.5035 0.485609 0.45584 -24 1 0.548758 0.483516 0.455314 -18 1 0.523379 0.43571 0.474354 -38 1 0.536192 0.449642 0.46663 -14 1 0.525404 0.464943 0.469236 -5 1 0.501278 0.487355 0.472919 -16 1 0.507 0.480899 0.468219 -30 1 0.476309 0.494187 0.469561 -49 1 0.478848 0.499155 0.46981 -33 1 0.472388 0.423712 0.486072 -34 1 0.480728 0.429314 0.480519 -6 1 0.516159 0.422184 0.485005 -31 1 0.48405 0.43098 0.486501 -29 1 0.462909 0.45001 0.481863 -36 1 0.532563 0.450188 0.480392 -22 1 0.467174 0.458548 0.477359 -53 1 0.514902 0.464587 0.477576 -43 1 0.438139 0.475039 0.484235 -46 1 0.531989 0.473889 0.482655 -50 1 0.55559 0.468038 0.478353 -27 1 0.481455 0.484113 0.479218 -47 1 0.479026 0.485977 0.481279 -21 1 0.494268 0.487534 0.482912 -44 1 0.45723 0.495507 0.481355 -20 1 0.463427 0.4915 0.479135 -3 1 0.472164 0.494981 0.477075 -11 1 0.540042 0.49154 0.477191 -12 1 0.458426 0.437705 0.499869 -13 1 0.451832 0.43942 0.499873 -59 1 0.481323 0.433103 0.497339 -55 1 0.488969 0.433083 0.499681 -32 1 0.511807 0.436028 0.488441 -63 1 0.523042 0.430624 0.490951 -48 1 0.45562 0.445062 0.495235 -68 1 0.542191 0.443287 0.489367 -40 1 0.552653 0.442097 0.495188 -28 1 0.447004 0.459987 0.496449 -67 1 0.491995 0.463319 0.497131 -4 1 0.443068 0.471837 0.499685 -60 1 0.460382 0.466333 0.493134 -56 1 0.423632 0.491293 0.496682 -91 1 0.471525 0.423247 0.507822 -93 1 0.546336 0.437407 0.504214 -106 1 0.528031 0.448593 0.504435 -116 1 0.531829 0.449734 0.506614 -110 1 0.493284 0.455693 0.503547 -130 1 0.551276 0.461227 0.505434 -123 1 0.494405 0.470915 0.509731 -128 1 0.509112 0.475774 0.500841 -89 1 0.452023 0.483678 0.508214 -135 1 0.46182 0.480653 0.508455 -125 1 0.478599 0.488021 0.506839 -97 1 0.529213 0.476954 0.507037 -144 1 0.42396 0.489102 0.508897 -102 1 0.495448 0.489806 0.504297 -136 1 0.506961 0.491769 0.500414 -72 1 0.534767 0.488735 0.504425 -95 1 0.51142 0.434869 0.511658 -77 1 0.531035 0.438539 0.519418 -111 1 0.536807 0.442634 0.519672 -85 1 0.488762 0.459323 0.513954 -109 1 0.50094 0.460127 0.513858 -145 1 0.463208 0.475696 0.520853 -141 1 0.564753 0.46925 0.513316 -83 1 0.437921 0.478651 0.51595 -74 1 0.486678 0.426064 0.531742 -108 1 0.500492 0.427364 0.532504 -121 1 0.463713 0.450002 0.524273 -132 1 0.562868 0.452551 0.523514 -87 1 0.4558 0.458224 0.530465 -88 1 0.519573 0.457004 0.528943 -92 1 0.461968 0.466782 0.534672 -113 1 0.460451 0.466633 0.531444 -119 1 0.481375 0.467635 0.534076 -84 1 0.539833 0.469191 0.527696 -101 1 0.44046 0.476857 0.534216 -103 1 0.560767 0.477253 0.52897 -120 1 0.484629 0.493923 0.528578 -127 1 0.571398 0.489996 0.530191 -78 1 0.503834 0.439591 0.541332 -122 1 0.490467 0.449081 0.540994 -138 1 0.487343 0.44801 0.545591 -134 1 0.495961 0.44799 0.536173 -80 1 0.463842 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0.487054 0.577399 0.506847 -224 1 0.500064 0.575683 0.503023 -279 1 0.51781 0.504572 0.5164 -231 1 0.565211 0.503085 0.511648 -274 1 0.474803 0.514598 0.512404 -272 1 0.52628 0.517127 0.52267 -266 1 0.463955 0.524633 0.512274 -241 1 0.497017 0.531565 0.520191 -271 1 0.533738 0.533281 0.519035 -264 1 0.448734 0.537733 0.518263 -250 1 0.503652 0.545349 0.51598 -263 1 0.540482 0.553402 0.519741 -233 1 0.489324 0.572094 0.520681 -223 1 0.557298 0.507746 0.523403 -256 1 0.446036 0.522859 0.52844 -225 1 0.519497 0.518268 0.525831 -273 1 0.519706 0.524119 0.527001 -219 1 0.569824 0.525121 0.534714 -265 1 0.446076 0.537546 0.532892 -222 1 0.463679 0.556962 0.533585 -277 1 0.461715 0.548117 0.527701 -226 1 0.475976 0.569328 0.524769 -270 1 0.523761 0.515006 0.539522 -282 1 0.533113 0.522295 0.542394 -275 1 0.467465 0.524516 0.545045 -261 1 0.553115 0.537566 0.542191 -249 1 0.450926 0.550933 0.538945 -253 1 0.500529 0.558341 0.538726 -257 1 0.4957 0.563121 0.534994 -262 1 0.512994 0.564162 0.545278 -237 1 0.472056 0.504555 0.555149 -281 1 0.483797 0.502681 0.556513 -284 1 0.535323 0.510307 0.556563 -229 1 0.504433 0.513053 0.551387 -254 1 0.513418 0.51694 0.551169 -242 1 0.521074 0.519588 0.548941 -235 1 0.554274 0.521234 0.550396 -278 1 0.557576 0.514828 0.549214 -238 1 0.515601 0.531934 0.55296 -259 1 0.516246 0.545847 0.550668 -268 1 0.480864 0.551986 0.554822 -240 1 0.489224 0.548266 0.547032 -267 1 0.53241 0.554028 0.550518 -227 1 0.469398 0.50523 0.560857 -215 1 0.472651 0.50873 0.561166 -216 1 0.504016 0.505279 0.559093 -260 1 0.523929 0.505755 0.564738 -232 1 0.474049 0.514343 0.566904 -280 1 0.472958 0.512459 0.567193 -283 1 0.522095 0.522832 0.563021 -228 1 0.520935 0.528871 0.560702 -245 1 0.502739 0.540235 0.567523 -248 1 0.53097 0.506956 0.571477 -255 1 0.48597 0.536666 0.571779 -ITEM: TIMESTEP -10000 -ITEM: NUMBER OF ATOMS -284 -ITEM: BOX BOUNDS pp pp pp --2.4000000000000000e+01 2.4000000000000000e+01 --2.4000000000000000e+01 2.4000000000000000e+01 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0.799300938389595 0.262194434707473 5.13408253044807 -3.21926818559597 -1.15296946688963 -1990 637.09121710323472598 0.0450245103303005 0.800876612652981 0.260875926604771 4.45137500031657 5.37297190452538 2.04433355893299 -2000 231.5114783960456748 0.0522394861948318 0.807537619725519 0.258818510597181 4.76291787601254 1.09487449055787 -2.45287027537277 -2010 72.446701801784143981 0.0643447565897716 0.808124039172588 0.261213742981582 0.00431651803489444 -1.61287123049924 -0.334891517895855 -2020 49.517730370618330937 0.0713956723974107 0.808989959501614 0.250334117851736 -1.9740519594043 0.00172867027329104 -1.64581996076409 -2030 202.78117602610916492 0.0722825969499342 0.818264013537703 0.248223734020921 -0.21367252791266 2.43941697334333 0.247666915049365 -2040 404.55440533240312106 0.0755000560012436 0.826361096292821 0.251591813676773 3.56489704411039 5.40765225573511 0.164871417026717 -2050 352.43315946728716881 0.0860301983574675 0.831675439401118 0.254272300419999 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-0.0310091377765177 0.458246441008336 0.59740941784612 -1.03635723517236 3.01305055312697 1.80489334101743 -9980 82.856091141833672964 -0.034822436861877 0.448189974145794 0.600887087123066 2.92969981126568 -0.1603581009322 -2.20153066619225 -9990 218.28496510512451323 -0.0351738405488962 0.440535371809216 0.597414166177816 -2.85757564498511 -0.592037682720217 1.43224545347459 -10000 210.36022577425811164 -0.0437195169181592 0.430459703909859 0.596716829984147 -1.69136616618628 -3.56309025083404 -3.44736081499499 diff --git a/examples/PACKAGES/latboltz/diffusingsphere/trapnewsphere.out b/examples/PACKAGES/latboltz/diffusingsphere/trapnewsphere.out deleted file mode 100644 index cdbe7efde0..0000000000 --- a/examples/PACKAGES/latboltz/diffusingsphere/trapnewsphere.out +++ /dev/null @@ -1,218 +0,0 @@ -LAMMPS (29 Sep 2021 - Update 1) -Created orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) - 1 by 2 by 2 MPI processor grid -Created 284 atoms - using box units in orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) - create_atoms CPU = 0.001 seconds -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.1 - ghost atom cutoff = 1.1 - binsize = 0.55, bins = 88 88 88 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair soft, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d - bin: standard -Setting up Verlet run ... - Unit style : nano - Current step : 0 - Time step : 0.002 -Per MPI rank memory allocation (min/avg/max) = 4.947 | 4.947 | 4.947 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 0 0 0 0 - 20000 317.05614 618.63581 0 2476.8578 0.030715 -Loop time of 1.04979 on 4 procs for 20000 steps with 284 atoms - -Performance: 3292081.736 ns/day, 0.000 hours/ns, 19051.399 timesteps/s -99.8% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.10763 | 0.11963 | 0.13214 | 2.9 | 11.40 -Neigh | 0.38332 | 0.41159 | 0.43122 | 2.8 | 39.21 -Comm | 0.31394 | 0.34969 | 0.3981 | 5.1 | 33.31 -Output | 0.0029418 | 0.0035883 | 0.0043197 | 0.8 | 0.34 -Modify | 0.13951 | 0.14727 | 0.15199 | 1.3 | 14.03 -Other | | 0.01802 | | | 1.72 - -Nlocal: 71.0000 ave 73 max 69 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Nghost: 54.7500 ave 57 max 53 min -Histogram: 2 0 0 0 0 0 0 1 0 1 -Neighs: 107.250 ave 127 max 85 min -Histogram: 1 0 0 1 0 0 0 0 1 1 - -Total # of neighbors = 429 -Ave neighs/atom = 1.5105634 -Neighbor list builds = 1996 -Dangerous builds = 1993 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.98369 - ghost atom cutoff = 2.5 - binsize = 0.991845, bins = 49 49 49 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d - bin: standard -Setting up Verlet run ... - Unit style : nano - Current step : 20000 - Time step : 0.002 -Per MPI rank memory allocation (min/avg/max) = 4.279 | 4.280 | 4.280 Mbytes -Step Temp E_pair E_mol TotEng Press - 20000 317.05614 626.83186 0 2485.0538 0.034256287 - 520000 0.20789564 780.54747 0 781.76592 0.028916791 -Loop time of 20.94 on 4 procs for 500000 steps with 284 atoms - -Performance: 4126072.144 ns/day, 0.000 hours/ns, 23877.732 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 4.3543 | 5.0458 | 5.6845 | 21.6 | 24.10 -Neigh | 1.3816 | 1.444 | 1.5232 | 4.7 | 6.90 -Comm | 6.2693 | 7.0156 | 7.7783 | 21.0 | 33.50 -Output | 0.038337 | 0.072704 | 0.11121 | 10.0 | 0.35 -Modify | 4.9433 | 5.027 | 5.1022 | 2.9 | 24.01 -Other | | 2.335 | | | 11.15 - -Nlocal: 71.0000 ave 74 max 69 min -Histogram: 1 0 1 0 1 0 0 0 0 1 -Nghost: 109.750 ave 113 max 105 min -Histogram: 1 0 0 0 0 1 0 0 1 1 -Neighs: 613.250 ave 718 max 495 min -Histogram: 1 0 0 1 0 0 0 1 0 1 - -Total # of neighbors = 2453 -Ave neighs/atom = 8.6373239 -Neighbor list builds = 13515 -Dangerous builds = 0 -Setting up cg style minimization ... - Unit style : nano - Current step : 520000 -Per MPI rank memory allocation (min/avg/max) = 5.404 | 5.405 | 5.405 Mbytes -Step Temp E_pair E_mol TotEng Press - 520000 0.20789564 780.54747 0 781.76592 0.028916791 - 520004 0.20789564 780.00993 0 781.22838 0.02889732 -Loop time of 0.0052249 on 4 procs for 4 steps with 284 atoms - -90.8% CPU use with 4 MPI tasks x no OpenMP threads - -Minimization stats: - Stopping criterion = linesearch alpha is zero - Energy initial, next-to-last, final = - 780.547473373201 780.009929329778 780.009929329778 - Force two-norm initial, final = 40.166574 13.723713 - Force max component initial, final = 4.2404394 1.5423956 - Final line search alpha, max atom move = 6.0381565e-11 9.3132257e-11 - Iterations, force evaluations = 4 69 - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.000733 | 0.00099598 | 0.0013314 | 0.0 | 19.06 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0006855 | 0.0010138 | 0.0012766 | 0.7 | 19.40 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0.0002038 | 0.00023407 | 0.0003163 | 0.0 | 4.48 -Other | | 0.002981 | | | 57.05 - -Nlocal: 71.0000 ave 72 max 69 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -Nghost: 109.750 ave 113 max 107 min -Histogram: 1 1 0 0 0 0 1 0 0 1 -Neighs: 612.750 ave 726 max 504 min -Histogram: 1 0 0 1 0 0 1 0 0 1 - -Total # of neighbors = 2451 -Ave neighs/atom = 8.6302817 -Neighbor list builds = 0 -Dangerous builds = 0 -Using a lattice-Boltzmann grid of 40 by 40 by 40 total grid points. (../fix_lb_fluid.cpp:475) -Local Grid Geometry created. (../fix_lb_fluid.cpp:1021) -First Run initialized - 1 rigid bodies with 284 atoms -Setting up Verlet run ... - Unit style : nano - Current step : 520004 - Time step : 0.00025 -Per MPI rank memory allocation (min/avg/max) = 6.309 | 6.309 | 6.309 Mbytes -Step Temp E_pair E_mol TotEng Press - 520004 8.9102565e-07 0 0 1.8452924e-08 6.7761632e-05 - 530004 3.474402 0 0 0.071954018 -0.00061159689 -Loop time of 252.92 on 4 procs for 10000 steps with 284 atoms - -Performance: 854.024 ns/day, 0.028 hours/ns, 39.538 timesteps/s -100.0% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.083731 | 0.090623 | 0.098802 | 1.8 | 0.04 -Neigh | 0.016581 | 0.017116 | 0.018055 | 0.4 | 0.01 -Comm | 0.18954 | 0.19805 | 0.20528 | 1.3 | 0.08 -Output | 0.0011027 | 0.0018302 | 0.002624 | 1.3 | 0.00 -Modify | 252.35 | 252.37 | 252.39 | 0.1 | 99.78 -Other | | 0.2466 | | | 0.10 - -Nlocal: 71.0000 ave 84 max 59 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Nghost: 110.750 ave 121 max 101 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Neighs: 243.250 ave 285 max 209 min -Histogram: 1 1 0 0 0 0 1 0 0 1 - -Total # of neighbors = 973 -Ave neighs/atom = 3.4260563 -Neighbor list builds = 52 -Dangerous builds = 0 -Setting up Verlet run ... - Unit style : nano - Current step : 0 - Time step : 0.00025 -Per MPI rank memory allocation (min/avg/max) = 6.309 | 6.309 | 6.309 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 3.474402 0 0 0.071954018 0.00181615 - 10000 2.6284662 0 0 0.054434894 0.00098091301 -Loop time of 296.345 on 4 procs for 10000 steps with 284 atoms - -Performance: 728.880 ns/day, 0.033 hours/ns, 33.744 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.097394 | 0.10852 | 0.12099 | 3.3 | 0.04 -Neigh | 0.014447 | 0.015052 | 0.015762 | 0.4 | 0.01 -Comm | 0.23755 | 0.24986 | 0.26167 | 2.3 | 0.08 -Output | 0.0022544 | 0.0025083 | 0.0025944 | 0.3 | 0.00 -Modify | 295.67 | 295.69 | 295.72 | 0.1 | 99.78 -Other | | 0.28 | | | 0.09 - -Nlocal: 71.0000 ave 87 max 54 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Nghost: 110.000 ave 125 max 100 min -Histogram: 1 1 0 0 1 0 0 0 0 1 -Neighs: 243.250 ave 264 max 207 min -Histogram: 1 0 0 0 0 0 1 0 1 1 - -Total # of neighbors = 973 -Ave neighs/atom = 3.4260563 -Neighbor list builds = 53 -Dangerous builds = 0 - -LB equilibriumDist time: 288.718806 -LB update time: 135.577114 -LB PCalc time: 76.637579 -LB fluidForce time: 25.590260 -LB CorrectU time: 19.713186 -Total wall time: 0:09:31 diff --git a/examples/PACKAGES/latboltz/dragforce/drag_n4_st3_dt0.00025.out b/examples/PACKAGES/latboltz/dragforce/drag_n4_st3_dt0.00025.out deleted file mode 100644 index 4bc94c293a..0000000000 --- a/examples/PACKAGES/latboltz/dragforce/drag_n4_st3_dt0.00025.out +++ /dev/null @@ -1,102 +0,0 @@ -# Fix print output for fix printCM -0 0 0 -5.00000000070583e-08 0 0 0 -100 0.000862030487945766 0.0123054296765635 0.0122731465590126 0.0388471409686686 0.554171814767862 0.549353841801444 -200 0.00185887929142589 0.026504860571345 0.0263575026345381 0.0406164349263177 0.577485522778581 0.572358123657981 -300 0.00288609111410669 0.041071186430552 0.0407387949853162 0.0414733855376221 0.586334796005238 0.579029199408148 -400 0.00392999369142328 0.0557729852014459 0.0552309274319543 0.0420073620501712 0.589116414842769 0.579447580483091 -500 0.00498536275941171 0.070499164057003 0.0697415367523594 0.0424046217549586 0.588483528276922 0.579713082803989 -600 0.00604958471579167 0.0851758456067289 0.0842109166632151 0.0427225597696811 0.585256835192702 0.578675424528672 -700 0.00712105404933591 0.0997436526892664 0.0986256150648839 0.0429880258004064 0.579826819459789 0.574965309339321 -800 0.00819868650413988 0.114150894221279 0.112970143937093 0.0432171820009732 0.572436469824202 0.571379696846873 -900 0.00928167490285266 0.128350199155429 0.127214300017093 0.0434177041449832 0.563212233113465 0.568141900579381 -1000 0.0103693800467608 0.142297070506134 0.141346756412092 0.0435952275760965 0.552255756217314 0.563198941286352 -1100 0.0114612757740303 0.155949207303663 0.155363270006244 0.0437534628364653 0.539645345817638 0.557547826275249 -1200 0.0125569146112762 0.16926611615961 0.169243664446122 0.0438950800605928 0.525448494610828 0.552385484155222 -1300 0.0136559090539262 0.182208942626165 0.182971608380899 0.0440222186903751 0.509729009151129 0.546362371549647 -1400 0.0147579190343771 0.194740388291494 0.196542287352516 0.0441365813451693 0.49254820772961 0.53923843292572 -1500 0.0158626435855424 0.206824684659766 0.20994260685037 0.0442396069433182 0.473967311999804 0.532221947561911 -1600 0.016969815144629 0.218427601281069 0.223154967935698 0.0443325350264529 0.454048234578232 0.52490993166384 -1700 0.0180791952377331 0.229516470517873 0.23617097657798 0.0444164592397298 0.432854159986641 0.516564181615295 -1800 0.0191905712013339 0.240060223538286 0.248981532998294 0.044492359500651 0.41044987377188 0.507890446812699 -1900 0.0203037536403243 0.250029432395321 0.261570985506027 0.0445611192532371 0.386901867661691 0.499132572020635 -2000 0.0214185743448717 0.259396354393085 0.27392793783106 0.0446235485425134 0.36227844753556 0.489625430842279 -2100 0.0225348845239784 0.268134976647594 0.286044452302522 0.0446803959508529 0.33664970767355 0.479528537282853 -2200 0.0236525533438346 0.276221059771718 0.297907925422812 0.0447323522651497 0.310087425177735 0.469306149162182 -2300 0.0247714666787315 0.283632179279284 0.309505839706109 0.0447800603260404 0.282664970647061 0.458617441651712 -2400 0.0258915259587789 0.290347763502706 0.320829824034913 0.0448241232027665 0.254457178820598 0.44728722136532 -2500 0.0270126471290237 0.29634912772668 0.331869872099864 0.0448651027638521 0.225540156619441 0.435694872117013 -2600 0.0281347597089685 0.30161950408948 0.34261406670463 0.0449035206640385 0.195991101443378 0.423810112638771 -2700 0.0292578058434875 0.306144066595306 0.353053315437221 0.0449398633594251 0.165888127664992 0.41137110526867 -2800 0.030381739316435 0.309909951263501 0.363179201634917 0.0449745786568748 0.135310062250947 0.398557628586131 -2900 0.0315065245470535 0.312906271705092 0.372981337255243 0.0450080686588849 0.104336253816866 0.385510764564962 -3000 0.0326321354733442 0.315124130290068 0.38245041225465 0.0450406882166782 0.0730464235910661 0.372042169913947 -3100 0.0337585542236816 0.316556625622056 0.391578764333674 0.0450727382300617 0.0415205367630292 0.358160568106331 -3200 0.034885766256052 0.31719885875625 0.400357663441649 0.0451036547071826 0.00983907573551093 0.344030677469557 -3300 0.0360136872580489 0.317048008823491 0.408777748573793 0.045129040578256 -0.0219107556190337 0.32955676892105 -3400 0.0371421729145326 0.316103516604794 0.416830876205518 0.0451489780670191 -0.0536371623936908 0.314668838998143 -3500 0.0382710977786635 0.314367093900902 0.424509118504444 0.0451643056938233 -0.0852504239010061 0.299493529440764 -3600 0.039400355723286 0.311842668099774 0.431804221276515 0.0451757343394363 -0.116662994488708 0.284066192756869 -3700 0.0405298571235071 0.308536328771854 0.438709086698874 0.0451838769711716 -0.147789438945399 0.268314898256792 -3800 0.0416595266582488 0.304456275109671 0.445217419249879 0.0451892685671837 -0.178546427643007 0.252292051488811 -3900 0.0427893015653343 0.299612762874147 0.451322687530176 0.0451923807983904 -0.208852773056517 0.236070778082722 -4000 0.0439191302054448 0.294018050086672 0.457018894174797 0.0451936331558271 -0.238629493808845 0.219614191498541 -4100 0.0450489708508549 0.287686340949681 0.462300983177224 0.0451934002599296 -0.267799890966025 0.202923522400675 -4200 0.0461787906402368 0.280633727679951 0.46716400466032 0.0451920174774752 -0.296289636112744 0.186067111728447 -4300 0.0473085646518621 0.272878130115369 0.471603197062402 0.0451897853348954 -0.324026864816915 0.169048732639397 -4400 0.0484382750721604 0.264439232972262 0.475614593651548 0.0451869725702152 -0.350942268020778 0.151851130542203 -4500 0.049567910442748 0.255338420725821 0.479194641553675 0.045183819044704 -0.37696918707268 0.134518378555459 -4600 0.0506974649686312 0.245598710206154 0.482339905708537 0.0451805383879157 -0.402043707551555 0.117079995982193 -4700 0.0518269378826076 0.235244680971009 0.485047513161603 0.0451773197428711 -0.426104742058066 0.0995240797086898 -4800 0.052956332860714 0.224302403572179 0.487315158338437 0.0451743295087643 -0.449094108942282 0.0818709366680246 -4900 0.0540856574759206 0.212799365966729 0.489140744652625 0.0451717131537436 -0.470956607153122 0.0641572680070745 -5000 0.0552149226836002 0.200764398290593 0.490522557427433 0.0451695961979473 -0.491640075621893 0.04638589199498 -5100 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0.0845966786525954 -0.183787343990598 0.374948167603608 0.0451866668285694 -0.520452068779317 -0.38274791022926 -7700 0.0857261928989984 -0.196564598620189 0.365213708220604 0.0451746173490727 -0.501519185936364 -0.395949104997471 -7800 0.0868554160875386 -0.208853033947754 0.355153722643092 0.0451633558994798 -0.481353961460688 -0.408788219630066 -7900 0.0879843659433281 -0.220622412047369 0.344777414582154 0.0451527246802332 -0.460002566524482 -0.421253498591182 -8000 0.0891130563099555 -0.23184368872928 0.334094257673578 0.0451425726521896 -0.437514339207557 -0.433334064382642 -8100 0.0902414974316455 -0.2424890932098 0.323113996077294 0.0451327640586105 -0.413941813252733 -0.445019966270824 -8200 0.0913696964100858 -0.252532207710901 0.311846632415356 0.0451231839591836 -0.389340685397376 -0.456300911536802 -8300 0.0924976577671853 -0.261948045581448 0.300302411401681 0.0451137412199365 -0.363769731247534 -0.467166979522632 -8400 0.0936253840550899 -0.270713126771119 0.288491813206727 0.0451043693754287 -0.337290679181815 -0.477609349083408 -8500 0.0947528764650488 -0.278805549717671 0.27642554360983 0.0450950257530967 -0.309968050973641 -0.487619421164766 -8600 0.0958801353970909 -0.286205058917463 0.264114517046721 0.0450856892760242 -0.281868977005235 -0.497188713267531 -8700 0.0970071609627085 -0.292893107630846 0.251569845366989 0.0450763573660472 -0.253062992836497 -0.506309612902325 -8800 0.0981339534030675 -0.298852915325574 0.238802829407755 0.0450670423558943 -0.223621822504895 -0.514975070718216 -8900 0.0992605134153133 -0.304069519580759 0.22582494504124 0.0450577677864475 -0.193619152641678 -0.523178137637988 -9000 0.100386842388707 -0.308529822260866 0.212647830382011 0.0450485649429167 -0.163130400331202 -0.530912414901356 -9100 0.101512942559987 -0.312222629827916 0.199283277442076 0.0450394698977844 -0.13223247655603 -0.538172167586218 -9200 0.102638817103052 -0.315138687696582 0.185743221236983 0.0450305212343208 -0.10100354632644 -0.544951888794609 -9300 0.103764470171021 -0.317270708558709 0.172039727157391 0.0450217585121602 -0.0695227861974757 -0.551246411933543 -9400 0.104889906908796 -0.318613394619428 0.158184981612494 0.0450132214234404 -0.0378701397929889 -0.557051185837414 -9500 0.106015133451531 -0.319163453704509 0.144191282694294 0.0450049494770458 -0.00612607214576512 -0.562362036167608 -9600 0.107140156919558 -0.318919609223059 0.130071028527096 0.0449969819880669 0.0256286759940099 -0.567175055659959 -9700 0.108264985414172 -0.317882604002936 0.115836707124747 0.0449893581153677 0.0573133323763313 -0.571486831413926 -9800 0.109389628012451 -0.316055198056751 0.101500887824999 0.0449821167122573 0.0888473342969765 -0.575294393321441 -9900 0.110514094754186 -0.313442160379143 0.0870762114315177 0.0449752958236126 0.120150564786057 -0.578595028443573 -10000 0.111638396610866 -0.310050254915132 0.0725753806410134 0.0449689317481374 0.151143582530835 -0.581386376944959 diff --git a/examples/PACKAGES/latboltz/dragforce/dragtest.in b/examples/PACKAGES/latboltz/dragforce/in.dragtest similarity index 95% rename from examples/PACKAGES/latboltz/dragforce/dragtest.in rename to examples/PACKAGES/latboltz/dragforce/in.dragtest index 51ac7a4f43..a60e26bb54 100644 --- a/examples/PACKAGES/latboltz/dragforce/dragtest.in +++ b/examples/PACKAGES/latboltz/dragforce/in.dragtest @@ -4,9 +4,10 @@ # Run consists of a colloidal particle being dragged with a constant force # # through an LB-fluid. The colloidal particle could be single atom or # # be a composite particle. Composite particles could be bonded or just # -# rigidly constrained to stay together. # +# rigidly constrained to stay together. You can set flags in the script to # +# change these. # # # -# Sample output from this run can be found in the files with ".log" # +# Sample output from this run can be found in the files with "log." # # located in the same directory. # #===========================================================================# @@ -133,7 +134,7 @@ if "${is_bonded} == 1" then & else & "variable comdatafile string drag_n${n_nodes}_st${stpts}_dt${tstep}.out" -fix printCM all print 100 "$(step) ${cmx} ${cmy} ${cmz} ${vcmx} ${vcmy} ${vcmz}" file ${comdatafile} screen no +#fix printCM all print 100 "$(step) ${cmx} ${cmy} ${cmz} ${vcmx} ${vcmy} ${vcmz}" file ${comdatafile} screen no run 10000 #run 100000 diff --git a/examples/PACKAGES/latboltz/dragforce/log.09Mar22.dragtest.g++.1 b/examples/PACKAGES/latboltz/dragforce/log.09Mar22.dragtest.g++.1 new file mode 100644 index 0000000000..abf00157b5 --- /dev/null +++ b/examples/PACKAGES/latboltz/dragforce/log.09Mar22.dragtest.g++.1 @@ -0,0 +1,212 @@ +LAMMPS (17 Feb 2022) +#===========================================================================# +# single particle drag tests # +# # +# Run consists of a colloidal particle being dragged with a constant force # +# through an LB-fluid. The colloidal particle could be single atom or # +# be a composite particle. Composite particles could be bonded or just # +# rigidly constrained to stay together. You can set flags in the script to # +# change these. # +# # +# Sample output from this run can be found in the files with "log." # +# located in the same directory. # +#===========================================================================# + +units nano +dimension 3 +boundary p p f +atom_style molecular + +region mydomain block -24.0 24.0 -24.0 24.0 -24.0 24.0 + +#---------------------------------------------------------------------------- +# Set up particles with n_nodes and decide if bonded or rigid +#---------------------------------------------------------------------------- +variable n_nodes equal 4 # 1, 4, 6 are options with definitions below +variable is_bonded equal 0 # 0 or 1 (1 only if n_nodes > 1, + # bond parameters set for n_node = 4 case) +variable stpts equal 3 # 2, 3, 4 number of stencil points in any direction. + +variable tstep equal 0.00025 + +if "${is_bonded} == 1" then "create_box 1 mydomain bond/types 1 extra/bond/per/atom 6" else "create_box 1 mydomain" +create_box 1 mydomain +Created orthogonal box = (-24 -24 -24) to (24 24 24) + 1 by 1 by 1 MPI processor grid + +if "${n_nodes} == 1" then "create_atoms 1 single 0.0 0.0 0.0" elif "${n_nodes} == 4" "create_atoms 1 single 0.0 0.0 0.204124" "create_atoms 1 single -0.096225 -0.166667 -0.0680414" "create_atoms 1 single -0.096225 0.166667 -0.0680414" "create_atoms 1 single 0.19245 0. -0.0680414" elif "${n_nodes} == 6" "create_atoms 1 single 0.204124 0.0000000 0.0000000" "create_atoms 1 single -0.204124 0.0000000 0.0000000" "create_atoms 1 single 0.0000000 0.204124 0.0000000" "create_atoms 1 single 0.0000000 -0.204124 0.0000000" "create_atoms 1 single 0.0000000 0.0000000 0.204124" "create_atoms 1 single 0.0000000 0.0000000 -0.204124" +create_atoms 1 single 0.0 0.0 0.204124 +Created 1 atoms + using lattice units in orthogonal box = (-24 -24 -24) to (24 24 24) + create_atoms CPU = 0.001 seconds +create_atoms 1 single -0.096225 -0.166667 -0.0680414 +Created 1 atoms + using lattice units in orthogonal box = (-24 -24 -24) to (24 24 24) + create_atoms CPU = 0.001 seconds +create_atoms 1 single -0.096225 0.166667 -0.0680414 +Created 1 atoms + using lattice units in orthogonal box = (-24 -24 -24) to (24 24 24) + create_atoms CPU = 0.000 seconds +create_atoms 1 single 0.19245 0. -0.0680414 +Created 1 atoms + using lattice units in orthogonal box = (-24 -24 -24) to (24 24 24) + create_atoms CPU = 0.000 seconds + +#---------------------------------------------------------------------------- +# Need a neighbor bin size smaller than the lattice-Boltzmann grid spacing +# to ensure that the particles belonging to a given processor remain inside +# that processors lattice-Boltzmann grid. +# The arguments for neigh_modify have been set to "delay 0 every 1", again +# to ensure that the particles belonging to a given processor remain inside +# that processors lattice-Boltzmann grid. However, these values can likely +# be somewhat increased without issue. If a problem does arise (a particle +# is outside of its processors LB grid) an error message is printed and +# the simulation is terminated. +#---------------------------------------------------------------------------- +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +comm_modify cutoff 2.5 # cutoff for communcation shoud be at least 2 dx + +#---------------------------------------------------------------------------- +# Implement a hard-sphere interactions between particles & create bonds +#---------------------------------------------------------------------------- +pair_style lj/cut 5.88 +pair_coeff * * 0.0 0.0 5.88 + +variable total_mass equal 0.002398 # particle mass +variable node_mass equal "v_total_mass / v_n_nodes" +mass * ${node_mass} +mass * 0.0005995 + +if "${is_bonded} == 1" then "bond_style harmonic" "bond_coeff 1 1.0 0.333333333" "create_bonds many all all 1 0.3 0.35" + +#velocity all set 0.02 0.0 0.0 + +#---------------------------------------------------------------------------- +# Define external forces (SHOULD COME BEFORE lb/fluid and lb/viscous FIXes) +# to drag particles through the fluid. +#---------------------------------------------------------------------------- +variable total_force equal 1.0 # total external force on the particle +variable node_force equal "v_total_force / v_n_nodes" +variable oscillateY equal cos(step*0.0005)/(-0.03+400*v_tstep)/v_n_nodes +variable oscillateZ equal cos(step*0.0003)/(-0.03+400*v_tstep)/v_n_nodes +fix drag all addforce ${node_force} v_oscillateY v_oscillateZ +fix drag all addforce 0.25 v_oscillateY v_oscillateZ + +#--------------------------------------------------------------------------- +# Create a lattice-Boltzmann fluid covering the simulation domain. +# This fluid feels a force due to the particle (group all here) +# (however, this fix does not explicity apply a force back on to these +# particles...this is accomplished through the use of the lb/viscous fix). +# Use a fluid viscosity = 1.0, fluid density= 0.0009982071,(i.e. water) and +# lattice spacing dx=1.2. +# Different ".log" files in this directory show the output with the stencil +# option being stencil 2, stencil 3, and stencil 4 (triliner, IBM, Key's). +#---------------------------------------------------------------------------- +timestep ${tstep} +timestep 0.00025 +fix FL all lb/fluid 1 1.0 0.0009982071 stencil ${stpts} dx 1.2 +fix FL all lb/fluid 1 1.0 0.0009982071 stencil 3 dx 1.2 +Using a lattice-Boltzmann grid of 40 by 40 by 41 total grid points. (../fix_lb_fluid.cpp:486) +Local Grid Geometry created. (../fix_lb_fluid.cpp:1018) +#dumpxdmf 1000 fflow + +#---------------------------------------------------------------------------- +# Apply the force from the fluid to the particles, and integrate their +# motion, constraining them to move and rotate together as a single rigid +# spherical object or an elastically bonded object +#---------------------------------------------------------------------------- +fix 2 all lb/viscous + +if "${n_nodes} == 1 || ${is_bonded} == 1" then "fix 3 all nve" else "fix 3 all rigid group 1 all" +fix 3 all rigid group 1 all + 1 rigid bodies with 4 atoms + +#---------------------------------------------------------------------------- +# Create variables containing the positions/velocity of the colloids center +# of mass. +#---------------------------------------------------------------------------- +variable cmx equal xcm(all,x) +variable cmy equal xcm(all,y) +variable cmz equal xcm(all,z) + +variable vcmx equal vcm(all,x) +variable vcmy equal vcm(all,y) +variable vcmz equal vcm(all,z) + +if "${is_bonded} == 1" then "variable comdatafile string drag_nb${n_nodes}_st${stpts}_dt${tstep}.out" else "variable comdatafile string drag_n${n_nodes}_st${stpts}_dt${tstep}.out" +variable comdatafile string drag_n${n_nodes}_st${stpts}_dt${tstep}.out +variable comdatafile string drag_n4_st${stpts}_dt${tstep}.out +variable comdatafile string drag_n4_st3_dt${tstep}.out +variable comdatafile string drag_n4_st3_dt0.00025.out + +#fix printCM all print 100 "$(step) ${cmx} ${cmy} ${cmz} ${vcmx} ${vcmy} ${vcmz}" file ${comdatafile} screen no + +run 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix lb/fluid command: + +@Article{Denniston et al., + author = {C. Denniston, N. Afrasiabian, M.G. Cole-Andre,F.E. Mackay, S.T.T. Ollila, T. Whitehead}, + title = {LAMMPS lb/fluid fix version 2: Improved Hydrodynamic Forces Implemented into LAMMPS through a lattice-Boltzmann fluid}, journal = {Comp.~Phys.~Comm.}, + year = 2022, + volume = 275, + pages = {108318} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.18 + ghost atom cutoff = 6.18 + binsize = 3.09, bins = 16 16 16 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +WARNING: Communication cutoff adjusted to 6.18 (../comm.cpp:732) +Per MPI rank memory allocation (min/avg/max) = 7.15 | 7.15 | 7.15 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 0 0 0 2.1529156e-12 + 10000 0.021008983 0 0 0.00043509092 1.4149298e-08 +Loop time of 185.434 on 1 procs for 10000 steps with 4 atoms + +Performance: 1164.837 ns/day, 0.021 hours/ns, 53.928 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 | 0.02024 | 0.02024 | 0.02024 | 0.0 | 0.01 +Bond | 0.0011585 | 0.0011585 | 0.0011585 | 0.0 | 0.00 +Neigh | 8.88e-05 | 8.88e-05 | 8.88e-05 | 0.0 | 0.00 +Comm | 0.011615 | 0.011615 | 0.011615 | 0.0 | 0.01 +Output | 8.32e-05 | 8.32e-05 | 8.32e-05 | 0.0 | 0.00 +Modify | 185.36 | 185.36 | 185.36 | 0.0 | 99.96 +Other | | 0.04469 | | | 0.02 + +Nlocal: 4 ave 4 max 4 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: 6 ave 6 max 6 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 6 +Ave neighs/atom = 1.5 +Ave special neighs/atom = 0 +Neighbor list builds = 9 +Dangerous builds = 0 +#run 100000 + +Total wall time: 0:03:05 diff --git a/examples/PACKAGES/latboltz/dragforce/log.09Mar22.dragtest.g++.4 b/examples/PACKAGES/latboltz/dragforce/log.09Mar22.dragtest.g++.4 new file mode 100644 index 0000000000..0590581d7f --- /dev/null +++ b/examples/PACKAGES/latboltz/dragforce/log.09Mar22.dragtest.g++.4 @@ -0,0 +1,212 @@ +LAMMPS (17 Feb 2022) +#===========================================================================# +# single particle drag tests # +# # +# Run consists of a colloidal particle being dragged with a constant force # +# through an LB-fluid. The colloidal particle could be single atom or # +# be a composite particle. Composite particles could be bonded or just # +# rigidly constrained to stay together. You can set flags in the script to # +# change these. # +# # +# Sample output from this run can be found in the files with "log." # +# located in the same directory. # +#===========================================================================# + +units nano +dimension 3 +boundary p p f +atom_style molecular + +region mydomain block -24.0 24.0 -24.0 24.0 -24.0 24.0 + +#---------------------------------------------------------------------------- +# Set up particles with n_nodes and decide if bonded or rigid +#---------------------------------------------------------------------------- +variable n_nodes equal 4 # 1, 4, 6 are options with definitions below +variable is_bonded equal 0 # 0 or 1 (1 only if n_nodes > 1, + # bond parameters set for n_node = 4 case) +variable stpts equal 3 # 2, 3, 4 number of stencil points in any direction. + +variable tstep equal 0.00025 + +if "${is_bonded} == 1" then "create_box 1 mydomain bond/types 1 extra/bond/per/atom 6" else "create_box 1 mydomain" +create_box 1 mydomain +Created orthogonal box = (-24 -24 -24) to (24 24 24) + 1 by 2 by 2 MPI processor grid + +if "${n_nodes} == 1" then "create_atoms 1 single 0.0 0.0 0.0" elif "${n_nodes} == 4" "create_atoms 1 single 0.0 0.0 0.204124" "create_atoms 1 single -0.096225 -0.166667 -0.0680414" "create_atoms 1 single -0.096225 0.166667 -0.0680414" "create_atoms 1 single 0.19245 0. -0.0680414" elif "${n_nodes} == 6" "create_atoms 1 single 0.204124 0.0000000 0.0000000" "create_atoms 1 single -0.204124 0.0000000 0.0000000" "create_atoms 1 single 0.0000000 0.204124 0.0000000" "create_atoms 1 single 0.0000000 -0.204124 0.0000000" "create_atoms 1 single 0.0000000 0.0000000 0.204124" "create_atoms 1 single 0.0000000 0.0000000 -0.204124" +create_atoms 1 single 0.0 0.0 0.204124 +Created 1 atoms + using lattice units in orthogonal box = (-24 -24 -24) to (24 24 24) + create_atoms CPU = 0.001 seconds +create_atoms 1 single -0.096225 -0.166667 -0.0680414 +Created 1 atoms + using lattice units in orthogonal box = (-24 -24 -24) to (24 24 24) + create_atoms CPU = 0.000 seconds +create_atoms 1 single -0.096225 0.166667 -0.0680414 +Created 1 atoms + using lattice units in orthogonal box = (-24 -24 -24) to (24 24 24) + create_atoms CPU = 0.000 seconds +create_atoms 1 single 0.19245 0. -0.0680414 +Created 1 atoms + using lattice units in orthogonal box = (-24 -24 -24) to (24 24 24) + create_atoms CPU = 0.001 seconds + +#---------------------------------------------------------------------------- +# Need a neighbor bin size smaller than the lattice-Boltzmann grid spacing +# to ensure that the particles belonging to a given processor remain inside +# that processors lattice-Boltzmann grid. +# The arguments for neigh_modify have been set to "delay 0 every 1", again +# to ensure that the particles belonging to a given processor remain inside +# that processors lattice-Boltzmann grid. However, these values can likely +# be somewhat increased without issue. If a problem does arise (a particle +# is outside of its processors LB grid) an error message is printed and +# the simulation is terminated. +#---------------------------------------------------------------------------- +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +comm_modify cutoff 2.5 # cutoff for communcation shoud be at least 2 dx + +#---------------------------------------------------------------------------- +# Implement a hard-sphere interactions between particles & create bonds +#---------------------------------------------------------------------------- +pair_style lj/cut 5.88 +pair_coeff * * 0.0 0.0 5.88 + +variable total_mass equal 0.002398 # particle mass +variable node_mass equal "v_total_mass / v_n_nodes" +mass * ${node_mass} +mass * 0.0005995 + +if "${is_bonded} == 1" then "bond_style harmonic" "bond_coeff 1 1.0 0.333333333" "create_bonds many all all 1 0.3 0.35" + +#velocity all set 0.02 0.0 0.0 + +#---------------------------------------------------------------------------- +# Define external forces (SHOULD COME BEFORE lb/fluid and lb/viscous FIXes) +# to drag particles through the fluid. +#---------------------------------------------------------------------------- +variable total_force equal 1.0 # total external force on the particle +variable node_force equal "v_total_force / v_n_nodes" +variable oscillateY equal cos(step*0.0005)/(-0.03+400*v_tstep)/v_n_nodes +variable oscillateZ equal cos(step*0.0003)/(-0.03+400*v_tstep)/v_n_nodes +fix drag all addforce ${node_force} v_oscillateY v_oscillateZ +fix drag all addforce 0.25 v_oscillateY v_oscillateZ + +#--------------------------------------------------------------------------- +# Create a lattice-Boltzmann fluid covering the simulation domain. +# This fluid feels a force due to the particle (group all here) +# (however, this fix does not explicity apply a force back on to these +# particles...this is accomplished through the use of the lb/viscous fix). +# Use a fluid viscosity = 1.0, fluid density= 0.0009982071,(i.e. water) and +# lattice spacing dx=1.2. +# Different ".log" files in this directory show the output with the stencil +# option being stencil 2, stencil 3, and stencil 4 (triliner, IBM, Key's). +#---------------------------------------------------------------------------- +timestep ${tstep} +timestep 0.00025 +fix FL all lb/fluid 1 1.0 0.0009982071 stencil ${stpts} dx 1.2 +fix FL all lb/fluid 1 1.0 0.0009982071 stencil 3 dx 1.2 +Using a lattice-Boltzmann grid of 40 by 40 by 41 total grid points. (../fix_lb_fluid.cpp:486) +Local Grid Geometry created. (../fix_lb_fluid.cpp:1018) +#dumpxdmf 1000 fflow + +#---------------------------------------------------------------------------- +# Apply the force from the fluid to the particles, and integrate their +# motion, constraining them to move and rotate together as a single rigid +# spherical object or an elastically bonded object +#---------------------------------------------------------------------------- +fix 2 all lb/viscous + +if "${n_nodes} == 1 || ${is_bonded} == 1" then "fix 3 all nve" else "fix 3 all rigid group 1 all" +fix 3 all rigid group 1 all + 1 rigid bodies with 4 atoms + +#---------------------------------------------------------------------------- +# Create variables containing the positions/velocity of the colloids center +# of mass. +#---------------------------------------------------------------------------- +variable cmx equal xcm(all,x) +variable cmy equal xcm(all,y) +variable cmz equal xcm(all,z) + +variable vcmx equal vcm(all,x) +variable vcmy equal vcm(all,y) +variable vcmz equal vcm(all,z) + +if "${is_bonded} == 1" then "variable comdatafile string drag_nb${n_nodes}_st${stpts}_dt${tstep}.out" else "variable comdatafile string drag_n${n_nodes}_st${stpts}_dt${tstep}.out" +variable comdatafile string drag_n${n_nodes}_st${stpts}_dt${tstep}.out +variable comdatafile string drag_n4_st${stpts}_dt${tstep}.out +variable comdatafile string drag_n4_st3_dt${tstep}.out +variable comdatafile string drag_n4_st3_dt0.00025.out + +#fix printCM all print 100 "$(step) ${cmx} ${cmy} ${cmz} ${vcmx} ${vcmy} ${vcmz}" file ${comdatafile} screen no + +run 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix lb/fluid command: + +@Article{Denniston et al., + author = {C. Denniston, N. Afrasiabian, M.G. Cole-Andre,F.E. Mackay, S.T.T. Ollila, T. Whitehead}, + title = {LAMMPS lb/fluid fix version 2: Improved Hydrodynamic Forces Implemented into LAMMPS through a lattice-Boltzmann fluid}, journal = {Comp.~Phys.~Comm.}, + year = 2022, + volume = 275, + pages = {108318} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.18 + ghost atom cutoff = 6.18 + binsize = 3.09, bins = 16 16 16 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +WARNING: Communication cutoff adjusted to 6.18 (../comm.cpp:732) +Per MPI rank memory allocation (min/avg/max) = 6.763 | 6.857 | 7.138 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 0 0 0 2.1529156e-12 + 10000 0.021008983 0 0 0.00043509092 1.4149298e-08 +Loop time of 154.466 on 4 procs for 10000 steps with 4 atoms + +Performance: 1398.367 ns/day, 0.017 hours/ns, 64.739 timesteps/s +99.9% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.013169 | 0.01792 | 0.021577 | 2.3 | 0.01 +Bond | 0.0019565 | 0.0021447 | 0.0023408 | 0.4 | 0.00 +Neigh | 7.55e-05 | 9.69e-05 | 0.0001173 | 0.0 | 0.00 +Comm | 0.07056 | 0.076818 | 0.084499 | 2.1 | 0.05 +Output | 2.85e-05 | 4.4925e-05 | 9.24e-05 | 0.0 | 0.00 +Modify | 154.16 | 154.17 | 154.18 | 0.1 | 99.81 +Other | | 0.1998 | | | 0.13 + +Nlocal: 1 ave 4 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 3 ave 4 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 1.5 ave 6 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 6 +Ave neighs/atom = 1.5 +Ave special neighs/atom = 0 +Neighbor list builds = 9 +Dangerous builds = 0 +#run 100000 + +Total wall time: 0:02:34 diff --git a/examples/PACKAGES/latboltz/dragforce/screen.out b/examples/PACKAGES/latboltz/dragforce/screen.out deleted file mode 100644 index b3506c5439..0000000000 --- a/examples/PACKAGES/latboltz/dragforce/screen.out +++ /dev/null @@ -1,75 +0,0 @@ -LAMMPS (29 Sep 2021 - Update 1) -Created orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) - 1 by 2 by 2 MPI processor grid -Created 1 atoms - using lattice units in orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) - create_atoms CPU = 0.000 seconds -Created 1 atoms - using lattice units in orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) - create_atoms CPU = 0.000 seconds -Created 1 atoms - using lattice units in orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) - create_atoms CPU = 0.000 seconds -Created 1 atoms - using lattice units in orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) - create_atoms CPU = 0.008 seconds -Using a lattice-Boltzmann grid of 40 by 40 by 41 total grid points. (../fix_lb_fluid.cpp:475) -Local Grid Geometry created. (../fix_lb_fluid.cpp:1021) -First Run initialized - 1 rigid bodies with 4 atoms -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.18 - ghost atom cutoff = 6.18 - binsize = 3.09, bins = 16 16 16 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d - bin: standard -Setting up Verlet run ... - Unit style : nano - Current step : 0 - Time step : 0.00025 -WARNING: Communication cutoff adjusted to 6.18 (../comm.cpp:739) -Per MPI rank memory allocation (min/avg/max) = 6.763 | 6.857 | 7.138 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 0 0 0 2.1529156e-12 - 10000 0.021008983 0 0 0.00043509092 1.4149298e-08 -Loop time of 146.77 on 4 procs for 10000 steps with 4 atoms - -Performance: 1471.691 ns/day, 0.016 hours/ns, 68.134 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.013542 | 0.017622 | 0.022577 | 2.8 | 0.01 -Bond | 0.001794 | 0.0018995 | 0.0021441 | 0.3 | 0.00 -Neigh | 6.97e-05 | 0.00011273 | 0.0001386 | 0.0 | 0.00 -Comm | 0.10125 | 0.13954 | 0.17353 | 7.3 | 0.10 -Output | 6.19e-05 | 0.00030725 | 0.0003896 | 0.0 | 0.00 -Modify | 146.37 | 146.4 | 146.45 | 0.2 | 99.75 -Other | | 0.2122 | | | 0.14 - -Nlocal: 1.00000 ave 4 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 1 -Nghost: 3.00000 ave 4 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 3 -Neighs: 1.50000 ave 6 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 1 - -Total # of neighbors = 6 -Ave neighs/atom = 1.5000000 -Ave special neighs/atom = 0.0000000 -Neighbor list builds = 9 -Dangerous builds = 0 - -LB equilibriumDist time: 25.615363 -LB update time: 62.136116 -LB PCalc time: 36.863810 -LB fluidForce time: 11.645698 -LB CorrectU time: 9.399909 -Total wall time: 0:02:26 diff --git a/examples/PACKAGES/latboltz/microrheology/microrheology.in b/examples/PACKAGES/latboltz/microrheology/in.microrheology similarity index 94% rename from examples/PACKAGES/latboltz/microrheology/microrheology.in rename to examples/PACKAGES/latboltz/microrheology/in.microrheology index dfe8ae68e1..b3893ae264 100644 --- a/examples/PACKAGES/latboltz/microrheology/microrheology.in +++ b/examples/PACKAGES/latboltz/microrheology/in.microrheology @@ -4,8 +4,9 @@ # Run consists of 2 colloidal particles undergoing Brownian motion in a # # thermal lattice-Boltzmann fluid. # # # -# Sample output from this run can be found in the file: # -# 'microrheology_setgamma.out' # +# If you uncomment the "fix printCM..." line, sample output from this run # +# can be found in the file: # +# 'twocolloid.out' # #===========================================================================# units nano @@ -104,7 +105,7 @@ variable x2 equal x[242] variable y2 equal y[242] variable z2 equal z[242] -fix printCM all print 100 "$(step) ${x1} ${y1} ${z1} ${x2} ${y2} ${z2}" file twocolloid.data screen no +#fix printCM all print 100 "$(step) ${x1} ${y1} ${z1} ${x2} ${y2} ${z2}" file twocolloid.out screen no thermo_style custom step v_x1 v_y1 v_z1 v_x2 v_y2 v_z2 thermo 100 diff --git a/examples/PACKAGES/latboltz/microrheology/log.09Mar22.microrheology.g++.4 b/examples/PACKAGES/latboltz/microrheology/log.09Mar22.microrheology.g++.4 new file mode 100644 index 0000000000..99740af276 --- /dev/null +++ b/examples/PACKAGES/latboltz/microrheology/log.09Mar22.microrheology.g++.4 @@ -0,0 +1,216 @@ +LAMMPS (17 Feb 2022) +#===========================================================================# +# 2 particle microrheology test # +# # +# Run consists of 2 colloidal particles undergoing Brownian motion in a # +# thermal lattice-Boltzmann fluid. # +# # +# If you uncomment the "fix printCM..." line, sample output from this run # +# can be found in the file: # +# 'twocolloid.out' # +#===========================================================================# + +units nano +dimension 3 +boundary p p p +atom_style molecular +read_data data.two +Reading data file ... + orthogonal box = (-48 -48 -48) to (48 48 48) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 482 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.033 seconds + +#---------------------------------------------------------------------------- +# Need a neighbor bin size smaller than the lattice-Boltzmann grid spacing +# to ensure that the particles belonging to a given processor remain inside +# that processors lattice-Boltzmann grid. +# The arguments for neigh_modify have been set to "delay 0 every 1", again +# to ensure that the particles belonging to a given processor remain inside +# that processors lattice-Boltzmann grid. However, these values can likely +# be somewhat increased without issue. If a problem does arise (a particle +# is outside of its processors LB grid) an error message is printed and +# the simulation is terminated. +#---------------------------------------------------------------------------- +neighbor 0.3 bin +neigh_modify delay 0 every 1 +neigh_modify exclude type 2 2 +neigh_modify exclude type 2 1 + +comm_modify cutoff 2.5 # cutoff for communcation shoud be at least 2 dx + +#---------------------------------------------------------------------------- +# Implement a hard-sphere interaction between the particles at the center of +# each colloidal object (use a truncated and shifted Lennard-Jones +# potential). +#---------------------------------------------------------------------------- +pair_style lj/cut 5.88 +pair_coeff * * 0.0 0.0 5.88 +pair_coeff 1 1 100.0 5.238484463 5.88 +pair_modify shift yes + +mass * 0.0002398 +timestep 0.00025 + +#---------------------------------------------------------------------------- +# ForceAtoms are the particles at the center of each colloidal object which +# do not interact with the fluid, but are used to implement the hard-sphere +# interactions. +# FluidAtoms are the particles representing the surface of the colloidal +# object which do interact with the fluid. +#---------------------------------------------------------------------------- +group ForceAtoms type 1 +2 atoms in group ForceAtoms +group FluidAtoms type 2 +480 atoms in group FluidAtoms + +#--------------------------------------------------------------------------- +# Create a lattice-Boltzmann fluid covering the simulation domain. +# This fluid feels a force due to the particles specified through FluidAtoms +# (however, this fix does not explicitly apply a force back on to these +# particles...this is accomplished through the use of the lb/viscous fix). +# Use a fluid viscosity = 1.0, fluid density= 0.0009982071 (water), and a +# lattice spacing dx=1.2. +# Use the trilinear interpolation stencil to distribute the force from +# a given particle onto the fluid mesh. +# Use a thermal lattice-Boltzmann fluid (temperature 300K, random number +# seed=2762). This enables the particles to undergo Brownian motion in +# the fluid. +#---------------------------------------------------------------------------- +fix 1 FluidAtoms lb/fluid 1 1.0 0.0009982071 dx 1.2 stencil 2 noise 300.0 2762 +Using a lattice-Boltzmann grid of 80 by 80 by 80 total grid points. (../fix_lb_fluid.cpp:486) +Local Grid Geometry created. (../fix_lb_fluid.cpp:1018) + +#---------------------------------------------------------------------------- +# Apply the force due to the fluid onto the FluidAtoms particles (again, +# these atoms represent the surface of the colloidal object, which should +# interact with the fluid). +#---------------------------------------------------------------------------- +fix 2 FluidAtoms lb/viscous + +#---------------------------------------------------------------------------- +# Each colloidal object (spherical shell of particles and central particle) +# is specified as a separate molecule in the confinedcolloids.dat data +# file. Integrate the motion of these sets of particles as rigid objects +# which each move and rotate together. +#---------------------------------------------------------------------------- +fix 3 all rigid molecule + 2 rigid bodies with 482 atoms + +#---------------------------------------------------------------------------- +# To ensure that numerical errors do not lead to a buildup of momentum in the +# system, the momentum_lb fix is used every 50000 timesteps to zero out the +# total (particle plus fluid) momentum in the system. +#---------------------------------------------------------------------------- +fix 4 all lb/momentum 50000 linear 1 1 1 + +#---------------------------------------------------------------------------- +# Create variables containing the positions of the central atoms (these +# values should correspond to the center of mass of each composite +# colloidal particle), and output these quantities to the screen. +#---------------------------------------------------------------------------- +variable x1 equal x[1] +variable y1 equal y[1] +variable z1 equal z[1] +variable x2 equal x[242] +variable y2 equal y[242] +variable z2 equal z[242] + +#fix printCM all print 100 "$(step) ${x1} ${y1} ${z1} ${x2} ${y2} ${z2}" file twocolloid.out screen no +thermo_style custom step v_x1 v_y1 v_z1 v_x2 v_y2 v_z2 +thermo 100 + +run 2000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix lb/fluid command: + +@Article{Denniston et al., + author = {C. Denniston, N. Afrasiabian, M.G. Cole-Andre,F.E. Mackay, S.T.T. Ollila, T. Whitehead}, + title = {LAMMPS lb/fluid fix version 2: Improved Hydrodynamic Forces Implemented into LAMMPS through a lattice-Boltzmann fluid}, journal = {Comp.~Phys.~Comm.}, + year = 2022, + volume = 275, + pages = {108318} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + + generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.18 + ghost atom cutoff = 6.18 + binsize = 3.09, bins = 32 32 32 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +WARNING: Communication cutoff adjusted to 6.18 (../comm.cpp:732) +Per MPI rank memory allocation (min/avg/max) = 7.071 | 7.133 | 7.196 Mbytes +Step v_x1 v_y1 v_z1 v_x2 v_y2 v_z2 + 0 -6 -6 -6 6 6 6 + 100 -5.9728258 -6.0005827 -5.9442685 5.9742978 6.0301171 5.9331116 + 200 -5.9160265 -5.9832234 -5.9485519 6.0258914 6.0954103 5.8748455 + 300 -5.859605 -5.9503512 -5.9827305 6.0472442 6.0610438 5.8531801 + 400 -5.8495832 -5.923183 -6.0205706 6.1502952 5.9975714 5.8964144 + 500 -5.8229958 -5.9256007 -5.963852 6.1738854 5.8961268 5.8723276 + 600 -5.7813718 -5.9423848 -5.9309537 6.2083705 5.866578 5.9308017 + 700 -5.7652512 -5.8737534 -5.9083059 6.2502919 5.757157 5.9690204 + 800 -5.7586139 -5.8559089 -5.8863028 6.2708214 5.7307727 5.9443721 + 900 -5.7200104 -5.8603762 -5.8944329 6.28719 5.7723113 5.9660136 + 1000 -5.7224239 -5.8487095 -5.9013071 6.3156272 5.8026721 5.9558441 + 1100 -5.576187 -5.8604571 -5.9254376 6.3778561 5.7655467 5.9702619 + 1200 -5.5348377 -5.8086817 -5.9982829 6.3979309 5.8028207 5.930579 + 1300 -5.5937473 -5.7733457 -6.0596682 6.3630776 5.937045 5.9662317 + 1400 -5.6207137 -5.7027974 -6.0641922 6.3079248 5.9631009 5.9707377 + 1500 -5.6648138 -5.6229854 -6.0989624 6.2784552 5.9448163 5.9254903 + 1600 -5.6905161 -5.5479418 -6.0704567 6.3133179 5.941372 5.8933924 + 1700 -5.6878847 -5.5415566 -6.0222328 6.3633902 5.9957476 5.7994115 + 1800 -5.6500526 -5.5204331 -5.9767389 6.4081067 5.9651289 5.7297962 + 1900 -5.7221835 -5.4972898 -5.9670446 6.4470403 5.9161644 5.6902098 + 2000 -5.7427378 -5.4637388 -6.0196569 6.3668465 5.9127502 5.6931183 +Loop time of 358.9 on 4 procs for 2000 steps with 482 atoms + +Performance: 120.368 ns/day, 0.199 hours/ns, 5.573 timesteps/s +100.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0026566 | 0.0054654 | 0.0084461 | 3.6 | 0.00 +Bond | 0.0003946 | 0.000476 | 0.0005288 | 0.0 | 0.00 +Neigh | 0.0011268 | 0.0045933 | 0.0080717 | 5.0 | 0.00 +Comm | 0.053156 | 0.057764 | 0.062919 | 1.9 | 0.02 +Output | 0.0009824 | 0.0018621 | 0.0043906 | 3.4 | 0.00 +Modify | 358.62 | 358.63 | 358.64 | 0.0 | 99.93 +Other | | 0.1963 | | | 0.05 + +Nlocal: 120.5 ave 241 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 181 ave 297 max 80 min +Histogram: 2 0 0 0 0 0 0 0 1 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 = 0 +Neighbor list builds = 20 +Dangerous builds = 0 +#run 2000000000 +Total wall time: 0:05:59 diff --git a/examples/PACKAGES/latboltz/microrheology/microrheology.out b/examples/PACKAGES/latboltz/microrheology/microrheology.out deleted file mode 100644 index d0ff60e6a7..0000000000 --- a/examples/PACKAGES/latboltz/microrheology/microrheology.out +++ /dev/null @@ -1,96 +0,0 @@ -LAMMPS (29 Sep 2021 - Update 1) -Reading data file ... - orthogonal box = (-48.000000 -48.000000 -48.000000) to (48.000000 48.000000 48.000000) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 482 atoms -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.014 seconds -2 atoms in group ForceAtoms -480 atoms in group FluidAtoms -Using a lattice-Boltzmann grid of 80 by 80 by 80 total grid points. (../fix_lb_fluid.cpp:475) -Local Grid Geometry created. (../fix_lb_fluid.cpp:1021) -First Run initialized - 2 rigid bodies with 482 atoms -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.18 - ghost atom cutoff = 6.18 - binsize = 3.09, bins = 32 32 32 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d - bin: standard -Setting up Verlet run ... - Unit style : nano - Current step : 0 - Time step : 0.00025 -WARNING: Communication cutoff adjusted to 6.18 (../comm.cpp:739) -Per MPI rank memory allocation (min/avg/max) = 7.071 | 7.133 | 7.196 Mbytes -Step v_x1 v_y1 v_z1 v_x2 v_y2 v_z2 - 0 -6 -6 -6 6 6 6 - 100 -5.9728258 -6.0005827 -5.9442685 5.9742978 6.0301171 5.9331116 - 200 -5.9160265 -5.9832234 -5.9485519 6.0258914 6.0954103 5.8748455 - 300 -5.859605 -5.9503512 -5.9827305 6.0472442 6.0610438 5.8531801 - 400 -5.8495832 -5.923183 -6.0205706 6.1502952 5.9975714 5.8964144 - 500 -5.8229958 -5.9256007 -5.963852 6.1738854 5.8961268 5.8723276 - 600 -5.7813718 -5.9423848 -5.9309537 6.2083705 5.866578 5.9308017 - 700 -5.7652512 -5.8737534 -5.9083059 6.2502919 5.757157 5.9690204 - 800 -5.7586139 -5.8559089 -5.8863028 6.2708214 5.7307727 5.9443721 - 900 -5.7200104 -5.8603762 -5.8944329 6.28719 5.7723113 5.9660136 - 1000 -5.7224239 -5.8487095 -5.9013071 6.3156272 5.8026721 5.9558441 - 1100 -5.576187 -5.8604571 -5.9254376 6.3778561 5.7655467 5.9702619 - 1200 -5.5348377 -5.8086817 -5.9982829 6.3979309 5.8028207 5.930579 - 1300 -5.5937473 -5.7733457 -6.0596682 6.3630776 5.937045 5.9662317 - 1400 -5.6207137 -5.7027974 -6.0641922 6.3079248 5.9631009 5.9707377 - 1500 -5.6648138 -5.6229854 -6.0989624 6.2784552 5.9448163 5.9254903 - 1600 -5.6905161 -5.5479418 -6.0704567 6.3133179 5.941372 5.8933924 - 1700 -5.6878847 -5.5415566 -6.0222328 6.3633902 5.9957476 5.7994115 - 1800 -5.6500526 -5.5204331 -5.9767389 6.4081067 5.9651289 5.7297962 - 1900 -5.7221835 -5.4972898 -5.9670446 6.4470403 5.9161644 5.6902098 - 2000 -5.7427378 -5.4637388 -6.0196569 6.3668465 5.9127502 5.6931183 -Loop time of 337.139 on 4 procs for 2000 steps with 482 atoms - -Performance: 128.137 ns/day, 0.187 hours/ns, 5.932 timesteps/s -100.0% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0025147 | 0.0050251 | 0.0075003 | 3.5 | 0.00 -Bond | 0.0004674 | 0.00047853 | 0.0004909 | 0.0 | 0.00 -Neigh | 0.0005738 | 0.0036401 | 0.0068179 | 5.0 | 0.00 -Comm | 0.056088 | 0.063835 | 0.071507 | 2.3 | 0.02 -Output | 0.0026851 | 0.0074911 | 0.0090938 | 3.2 | 0.00 -Modify | 336.86 | 336.88 | 336.9 | 0.1 | 99.92 -Other | | 0.1791 | | | 0.05 - -Nlocal: 120.500 ave 241 max 0 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 181.000 ave 297 max 80 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Neighs: 0.00000 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0.0000000 -Ave special neighs/atom = 0.0000000 -Neighbor list builds = 20 -Dangerous builds = 0 - -LB equilibriumDist time: 185.672949 -LB update time: 78.463559 -LB PCalc time: 43.293723 -LB fluidForce time: 16.211223 -LB CorrectU time: 13.017318 -Total wall time: 0:05:37 diff --git a/examples/PACKAGES/latboltz/microrheology/twocolloid.data b/examples/PACKAGES/latboltz/microrheology/twocolloid.data deleted file mode 100644 index 593d3af053..0000000000 --- a/examples/PACKAGES/latboltz/microrheology/twocolloid.data +++ /dev/null @@ -1,22 +0,0 @@ -# Fix print output for fix printCM -0 -6 -6 -6 6 6 6 -100 -5.9728258390363 -6.00058270846511 -5.94426846143197 5.97429784670672 6.03011708896542 5.93311158594508 -200 -5.91602646162167 -5.9832233858717 -5.94855193796953 6.02589142858035 6.09541031873856 5.87484550008362 -300 -5.85960503513375 -5.95035117058311 -5.98273054879889 6.04724424485127 6.06104384188688 5.85318010531015 -400 -5.84958318427899 -5.92318300778995 -6.0205706276695 6.15029520354417 5.99757137700149 5.8964143570282 -500 -5.8229957990533 -5.92560068752847 -5.96385200914485 6.17388543466333 5.89612680507036 5.87232755414486 -600 -5.78137178827873 -5.94238476653933 -5.93095367414376 6.20837053568049 5.86657804207129 5.93080172251295 -700 -5.76525119778907 -5.87375336226389 -5.9083058512149 6.25029186802515 5.75715699239055 5.9690203907764 -800 -5.75861389468995 -5.85590887490732 -5.88630276459582 6.2708213544238 5.73077273842208 5.94437207297023 -900 -5.72001041550187 -5.86037621773229 -5.89443290411243 6.28718998830012 5.77231130470684 5.96601364415703 -1000 -5.72242391722508 -5.84870945302511 -5.90130708799915 6.31562723862135 5.802672067251 5.95584407951942 -1100 -5.57618701057034 -5.8604571230511 -5.92543761678951 6.37785612529918 5.7655466995849 5.97026185233192 -1200 -5.53483774079645 -5.80868168559119 -5.9982829389625 6.39793085074462 5.80282069928233 5.93057895371063 -1300 -5.59374730222166 -5.77334569741735 -6.05966819406177 6.36307756870586 5.93704500047883 5.9662317452964 -1400 -5.62071369379104 -5.70279744043298 -6.06419223778362 6.30792475952201 5.96310087566106 5.97073771117513 -1500 -5.66481383664855 -5.62298536173757 -6.0989623809087 6.2784552368717 5.94481631143006 5.92549033887773 -1600 -5.69051607540066 -5.54794180980933 -6.07045673682844 6.31331787941986 5.94137200838204 5.89339244198547 -1700 -5.68788472257104 -5.54155660268121 -6.0222328152897 6.36339021564644 5.9957476424637 5.79941151400367 -1800 -5.65005256416692 -5.52043305892636 -5.97673894263548 6.4081066664191 5.96512894011256 5.72979619115097 -1900 -5.72218349101654 -5.49728980937974 -5.96704455955022 6.44704025453208 5.91616438703042 5.69020975592141 -2000 -5.74273781133623 -5.46373877287724 -6.0196569280068 6.36684647495879 5.91275021020995 5.6931183094732 diff --git a/examples/PACKAGES/latboltz/pit_geometry/one_radius16d2.data b/examples/PACKAGES/latboltz/pit_geometry/data.one_radius16d2 similarity index 100% rename from examples/PACKAGES/latboltz/pit_geometry/one_radius16d2.data rename to examples/PACKAGES/latboltz/pit_geometry/data.one_radius16d2 diff --git a/examples/PACKAGES/latboltz/pit_geometry/dumpatoms0.vtp b/examples/PACKAGES/latboltz/pit_geometry/dumpatoms0.vtp deleted file mode 100644 index 5469bac84a..0000000000 --- a/examples/PACKAGES/latboltz/pit_geometry/dumpatoms0.vtp +++ /dev/null @@ -1,307 +0,0 @@ - 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- - - - - - - - - - -120 120 - - - -100 100 - - - -120 120 - - - - - diff --git a/examples/PACKAGES/latboltz/pit_geometry/fflow.raw b/examples/PACKAGES/latboltz/pit_geometry/fflow.raw deleted file mode 100644 index 4f4f2d8db2..0000000000 Binary files a/examples/PACKAGES/latboltz/pit_geometry/fflow.raw and /dev/null differ diff --git a/examples/PACKAGES/latboltz/pit_geometry/fflow.xdmf b/examples/PACKAGES/latboltz/pit_geometry/fflow.xdmf deleted file mode 100644 index bc97e095bb..0000000000 --- a/examples/PACKAGES/latboltz/pit_geometry/fflow.xdmf +++ /dev/null @@ -1,71 +0,0 @@ - - - - - - - - - - - - - - - diff --git a/examples/PACKAGES/latboltz/pit_geometry/pits.in b/examples/PACKAGES/latboltz/pit_geometry/in.pits similarity index 93% rename from examples/PACKAGES/latboltz/pit_geometry/pits.in rename to examples/PACKAGES/latboltz/pit_geometry/in.pits index 53ffc8924e..a36586169d 100644 --- a/examples/PACKAGES/latboltz/pit_geometry/pits.in +++ b/examples/PACKAGES/latboltz/pit_geometry/in.pits @@ -2,7 +2,7 @@ # Rigid sphere freely moving in a system with pressure driven flow through # # a pit geometry. # # # -# The example produces several output files: # +# If uncommented, the example produces several output files: # # 'flow.xdmf', 'flow.raw' ... xdmf and accompanying binary file for the # # fluid density and velocity which can be read# # and plotted using Paraview. # @@ -11,7 +11,6 @@ # compiled with the vtk package). These filed# # can also be read and plotted using Paraview.# # XX is the timestep of the dump output. # -# 'screen.out' ... terminal output from the run. # #===========================================================================# units micro @@ -33,7 +32,7 @@ atom_style atomic neighbor 1.0 bin neigh_modify delay 0 every 1 -read_data one_radius16d2.data +read_data data.one_radius16d2 #---------------------------------------------------------------------------- # None of the particles interact with one another. @@ -66,7 +65,7 @@ velocity all set 0.0 0.0 0.0 units box # The initial conditions are set as linear interpolation between boundary # values using the linearInit option. #----------------------------------------------------------------------------- -fix 1 all lb/fluid 1 1.0 1.0 dx 4.0 dumpxdmf 2500 fflow 0 linearInit pressurebcx 0.01 npits 2 20 40 5 0 wp 30 +fix 1 all lb/fluid 1 1.0 1.0 dx 4.0 linearInit pressurebcx 0.01 npits 2 20 40 5 0 wp 30 # dumpxdmf 2500 fflow 0 #----------------------------------------------------------------------------- # You can get some other interesting geometries by replacing the npits options @@ -112,6 +111,6 @@ variable omegaz equal omega(all,z) thermo_style custom step f_1[2] v_vx v_vy v_vz v_omegax v_omegay v_omegaz thermo 500 -dump dumpvtk all vtk 2500 dumpatoms*.vtp vx vy vz +#dump dumpvtk all vtk 2500 dumpatoms*.vtp vx vy vz run 2500 diff --git a/examples/PACKAGES/latboltz/pit_geometry/log.09Mar22.pits.g++.1 b/examples/PACKAGES/latboltz/pit_geometry/log.09Mar22.pits.g++.1 new file mode 100644 index 0000000000..b814931228 --- /dev/null +++ b/examples/PACKAGES/latboltz/pit_geometry/log.09Mar22.pits.g++.1 @@ -0,0 +1,193 @@ +LAMMPS (17 Feb 2022) +#===========================================================================# +# Rigid sphere freely moving in a system with pressure driven flow through # +# a pit geometry. # +# # +# If uncommented, the example produces several output files: # +# 'flow.xdmf', 'flow.raw' ... xdmf and accompanying binary file for the # +# fluid density and velocity which can be read# +# and plotted using Paraview. # +# 'dumpatomsXX.vtp', 'dumpatomsXX_boundingBox.vtr' ... produces by the # +# dumpvtk routine (requires that lammps be # +# compiled with the vtk package). These filed# +# can also be read and plotted using Paraview.# +# XX is the timestep of the dump output. # +#===========================================================================# + +units micro +dimension 3 +boundary p p f +atom_style atomic + +#---------------------------------------------------------------------------- +# Need a neighbor bin size smaller than the lattice-Boltzmann grid spacing +# to ensure that the particles belonging to a given processor remain inside +# that processors lattice-Boltzmann grid. +# The arguments for neigh_modify have been set to "delay 0 every 1", again +# to ensure that the particles belonging to a given processor remain inside +# that processors lattice-Boltzmann grid. However, these values can likely +# be somewhat increased without issue. If a problem does arise (a particle +# is outside of its processors LB grid) an error message is printed and +# the simulation is terminated. +#---------------------------------------------------------------------------- +neighbor 1.0 bin +neigh_modify delay 0 every 1 + +read_data data.one_radius16d2 +Reading data file ... + orthogonal box = (-120 -100 -120) to (120 100 120) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 320 atoms + read_data CPU = 0.010 seconds + +#---------------------------------------------------------------------------- +# None of the particles interact with one another. +#---------------------------------------------------------------------------- +pair_style lj/cut 2.45 +pair_coeff * * 0.0 0.0 2.45 +neigh_modify exclude type 1 1 + +mass * 100.0 +timestep 2.0 + +group sphere1 id <> 1 320 +320 atoms in group sphere1 + +#---------------------------------------------------------------------------- +# Colloidal particle is initially stationary. +#---------------------------------------------------------------------------- +velocity all set 0.0 0.0 0.0 units box + +#---------------------------------------------------------------------------- +# Create a lattice-Boltzmann fluid covering the simulation domain. +# All of the particles in the simulation apply a force to the fluid. +# (however, this fix does not explicity apply a force back on to these +# particles...this is accomplished through the use of the lb/viscous fix). +# Set the fluid density = 1.0, fluid viscosity = 1.0 (water), and lattice +# spacing dx=4.0. +# dumpxdmf is set to output to the xdmf file (fflow.xdmf and fflow.raw) every +# 2500 steps, indexed by the frame number (rather than timestep). +# The flow is generated via a pressure jump at the otherwise periodic x- +# boundary using the pressurebcx option. +# The initial conditions are set as linear interpolation between boundary +# values using the linearInit option. +#----------------------------------------------------------------------------- +fix 1 all lb/fluid 1 1.0 1.0 dx 4.0 linearInit pressurebcx 0.01 npits 2 20 40 5 0 wp 30 # dumpxdmf 2500 fflow 0 +Using a lattice-Boltzmann grid of 60 by 50 by 61 total grid points. (../fix_lb_fluid.cpp:486) +length of pits and end segments larger than system size in x-direction: truncation will occur (../fix_lb_fluid.cpp:505) +Local Grid Geometry created. (../fix_lb_fluid.cpp:1018) + +#----------------------------------------------------------------------------- +# You can get some other interesting geometries by replacing the npits options +# at the end of the above lb/fluid fix with one of the following: +#----------------------------------------------------------------------------- +# Channel with 2 pits placed symmetrically about center in x: +#npits 2 20 20 10 5 sw + +# Channel with 1 pit placed at center: +#npits 1 20 20 20 sw + +# Full channel with 1 "speedbump" placed in right end of the channel: +#npits 2 20 40 5 0 sw + +# Channel with 2 "potholes" placed symmetrically about center in x: +#npits 2 20 15 10 10 wp 30 + +# Channel with T-shaped cross-section with a "speedbump" in right end: +#npits 2 20 40 5 0 wp 30 + +# Long rectangular channel (all pit, no slit): +#npits 1 20 65 5 0 sw + +#---------------------------------------------------------------------------- +# Apply the force from the fluid to the particles, and integrate their +# motion, constraining them to move and rotate together as a single rigid +# spherical object. +#---------------------------------------------------------------------------- +fix 2 all lb/viscous +fix 3 all rigid group 1 sphere1 + 1 rigid bodies with 320 atoms + +#---------------------------------------------------------------------------- +# Create variables for the center-of-mass and angular velocities, and output +# these quantities to the screen. +#---------------------------------------------------------------------------- +variable vx equal vcm(all,x) +variable vy equal vcm(all,y) +variable vz equal vcm(all,z) +variable omegax equal omega(all,x) +variable omegay equal omega(all,y) +variable omegaz equal omega(all,z) + +thermo_style custom step f_1[2] v_vx v_vy v_vz v_omegax v_omegay v_omegaz +thermo 500 + +#dump dumpvtk all vtk 2500 dumpatoms*.vtp vx vy vz + +run 2500 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix lb/fluid command: + +@Article{Denniston et al., + author = {C. Denniston, N. Afrasiabian, M.G. Cole-Andre,F.E. Mackay, S.T.T. Ollila, T. Whitehead}, + title = {LAMMPS lb/fluid fix version 2: Improved Hydrodynamic Forces Implemented into LAMMPS through a lattice-Boltzmann fluid}, journal = {Comp.~Phys.~Comm.}, + year = 2022, + volume = 275, + pages = {108318} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.45 + ghost atom cutoff = 3.45 + binsize = 1.725, bins = 140 116 140 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 14.01 | 14.01 | 14.01 Mbytes +Step f_1[2] v_vx v_vy v_vz v_omegax v_omegay v_omegaz + 0 10054461 0 0 0 0 0 0 + 500 10055203 0.008268321 2.9442616e-05 0.0019660229 -5.0307394e-07 2.1873981e-05 2.2701522e-07 + 1000 10055487 0.015301314 4.219514e-05 0.0029217734 -6.9936017e-07 6.8198965e-05 5.2031048e-07 + 1500 10055663 0.02117119 2.9194379e-05 0.002365636 -7.5401298e-07 0.00011557032 4.0311183e-07 + 2000 10055781 0.02523262 -9.149834e-06 -0.0001724854 -2.5872732e-07 0.00014864932 3.7644295e-07 + 2500 10055866 0.02651785 -5.2469712e-05 -0.0030476651 2.9151609e-07 0.00014663544 7.8650891e-07 +Loop time of 111.461 on 1 procs for 2500 steps with 320 atoms + +Performance: 3875808849.457 ns/day, 0.000 hours/ns, 22.429 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 | 0.0072314 | 0.0072314 | 0.0072314 | 0.0 | 0.01 +Neigh | 0.26791 | 0.26791 | 0.26791 | 0.0 | 0.24 +Comm | 0.0092553 | 0.0092553 | 0.0092553 | 0.0 | 0.01 +Output | 0.0054858 | 0.0054858 | 0.0054858 | 0.0 | 0.00 +Modify | 111.15 | 111.15 | 111.15 | 0.0 | 99.72 +Other | | 0.01779 | | | 0.02 + +Nlocal: 320 ave 320 max 320 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 +Neighbor list builds = 176 +Dangerous builds = 0 +Total wall time: 0:01:51 diff --git a/examples/PACKAGES/latboltz/pit_geometry/log.09Mar22.pits.g++.4 b/examples/PACKAGES/latboltz/pit_geometry/log.09Mar22.pits.g++.4 new file mode 100644 index 0000000000..385b70e787 --- /dev/null +++ b/examples/PACKAGES/latboltz/pit_geometry/log.09Mar22.pits.g++.4 @@ -0,0 +1,193 @@ +LAMMPS (17 Feb 2022) +#===========================================================================# +# Rigid sphere freely moving in a system with pressure driven flow through # +# a pit geometry. # +# # +# If uncommented, the example produces several output files: # +# 'flow.xdmf', 'flow.raw' ... xdmf and accompanying binary file for the # +# fluid density and velocity which can be read# +# and plotted using Paraview. # +# 'dumpatomsXX.vtp', 'dumpatomsXX_boundingBox.vtr' ... produces by the # +# dumpvtk routine (requires that lammps be # +# compiled with the vtk package). These filed# +# can also be read and plotted using Paraview.# +# XX is the timestep of the dump output. # +#===========================================================================# + +units micro +dimension 3 +boundary p p f +atom_style atomic + +#---------------------------------------------------------------------------- +# Need a neighbor bin size smaller than the lattice-Boltzmann grid spacing +# to ensure that the particles belonging to a given processor remain inside +# that processors lattice-Boltzmann grid. +# The arguments for neigh_modify have been set to "delay 0 every 1", again +# to ensure that the particles belonging to a given processor remain inside +# that processors lattice-Boltzmann grid. However, these values can likely +# be somewhat increased without issue. If a problem does arise (a particle +# is outside of its processors LB grid) an error message is printed and +# the simulation is terminated. +#---------------------------------------------------------------------------- +neighbor 1.0 bin +neigh_modify delay 0 every 1 + +read_data data.one_radius16d2 +Reading data file ... + orthogonal box = (-120 -100 -120) to (120 100 120) + 2 by 1 by 2 MPI processor grid + reading atoms ... + 320 atoms + read_data CPU = 0.012 seconds + +#---------------------------------------------------------------------------- +# None of the particles interact with one another. +#---------------------------------------------------------------------------- +pair_style lj/cut 2.45 +pair_coeff * * 0.0 0.0 2.45 +neigh_modify exclude type 1 1 + +mass * 100.0 +timestep 2.0 + +group sphere1 id <> 1 320 +320 atoms in group sphere1 + +#---------------------------------------------------------------------------- +# Colloidal particle is initially stationary. +#---------------------------------------------------------------------------- +velocity all set 0.0 0.0 0.0 units box + +#---------------------------------------------------------------------------- +# Create a lattice-Boltzmann fluid covering the simulation domain. +# All of the particles in the simulation apply a force to the fluid. +# (however, this fix does not explicity apply a force back on to these +# particles...this is accomplished through the use of the lb/viscous fix). +# Set the fluid density = 1.0, fluid viscosity = 1.0 (water), and lattice +# spacing dx=4.0. +# dumpxdmf is set to output to the xdmf file (fflow.xdmf and fflow.raw) every +# 2500 steps, indexed by the frame number (rather than timestep). +# The flow is generated via a pressure jump at the otherwise periodic x- +# boundary using the pressurebcx option. +# The initial conditions are set as linear interpolation between boundary +# values using the linearInit option. +#----------------------------------------------------------------------------- +fix 1 all lb/fluid 1 1.0 1.0 dx 4.0 linearInit pressurebcx 0.01 npits 2 20 40 5 0 wp 30 # dumpxdmf 2500 fflow 0 +Using a lattice-Boltzmann grid of 60 by 50 by 61 total grid points. (../fix_lb_fluid.cpp:486) +length of pits and end segments larger than system size in x-direction: truncation will occur (../fix_lb_fluid.cpp:505) +Local Grid Geometry created. (../fix_lb_fluid.cpp:1018) + +#----------------------------------------------------------------------------- +# You can get some other interesting geometries by replacing the npits options +# at the end of the above lb/fluid fix with one of the following: +#----------------------------------------------------------------------------- +# Channel with 2 pits placed symmetrically about center in x: +#npits 2 20 20 10 5 sw + +# Channel with 1 pit placed at center: +#npits 1 20 20 20 sw + +# Full channel with 1 "speedbump" placed in right end of the channel: +#npits 2 20 40 5 0 sw + +# Channel with 2 "potholes" placed symmetrically about center in x: +#npits 2 20 15 10 10 wp 30 + +# Channel with T-shaped cross-section with a "speedbump" in right end: +#npits 2 20 40 5 0 wp 30 + +# Long rectangular channel (all pit, no slit): +#npits 1 20 65 5 0 sw + +#---------------------------------------------------------------------------- +# Apply the force from the fluid to the particles, and integrate their +# motion, constraining them to move and rotate together as a single rigid +# spherical object. +#---------------------------------------------------------------------------- +fix 2 all lb/viscous +fix 3 all rigid group 1 sphere1 + 1 rigid bodies with 320 atoms + +#---------------------------------------------------------------------------- +# Create variables for the center-of-mass and angular velocities, and output +# these quantities to the screen. +#---------------------------------------------------------------------------- +variable vx equal vcm(all,x) +variable vy equal vcm(all,y) +variable vz equal vcm(all,z) +variable omegax equal omega(all,x) +variable omegay equal omega(all,y) +variable omegaz equal omega(all,z) + +thermo_style custom step f_1[2] v_vx v_vy v_vz v_omegax v_omegay v_omegaz +thermo 500 + +#dump dumpvtk all vtk 2500 dumpatoms*.vtp vx vy vz + +run 2500 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix lb/fluid command: + +@Article{Denniston et al., + author = {C. Denniston, N. Afrasiabian, M.G. Cole-Andre,F.E. Mackay, S.T.T. Ollila, T. Whitehead}, + title = {LAMMPS lb/fluid fix version 2: Improved Hydrodynamic Forces Implemented into LAMMPS through a lattice-Boltzmann fluid}, journal = {Comp.~Phys.~Comm.}, + year = 2022, + volume = 275, + pages = {108318} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.45 + ghost atom cutoff = 3.45 + binsize = 1.725, bins = 140 116 140 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.973 | 6.973 | 6.973 Mbytes +Step f_1[2] v_vx v_vy v_vz v_omegax v_omegay v_omegaz + 0 10054461 0 0 0 0 0 0 + 500 10055203 0.008268321 2.9442616e-05 0.0019660229 -5.0307394e-07 2.1873981e-05 2.2701522e-07 + 1000 10055487 0.015301314 4.219514e-05 0.0029217734 -6.9936017e-07 6.8198965e-05 5.2031048e-07 + 1500 10055663 0.02117119 2.9194379e-05 0.002365636 -7.5401298e-07 0.00011557032 4.0311183e-07 + 2000 10055781 0.02523262 -9.149834e-06 -0.0001724854 -2.5872732e-07 0.00014864932 3.7644295e-07 + 2500 10055866 0.02651785 -5.2469712e-05 -0.0030476651 2.9151609e-07 0.00014663544 7.8650891e-07 +Loop time of 86.7379 on 4 procs for 2500 steps with 320 atoms + +Performance: 4980523049.256 ns/day, 0.000 hours/ns, 28.822 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 | 0.005625 | 0.0081021 | 0.011663 | 2.9 | 0.01 +Neigh | 0.25946 | 0.26966 | 0.28604 | 2.0 | 0.31 +Comm | 0.032947 | 0.047576 | 0.069872 | 7.0 | 0.05 +Output | 0.0038996 | 0.0041104 | 0.0047328 | 0.6 | 0.00 +Modify | 86.297 | 86.325 | 86.351 | 0.3 | 99.52 +Other | | 0.08361 | | | 0.10 + +Nlocal: 80 ave 219 max 0 min +Histogram: 2 0 0 0 1 0 0 0 0 1 +Nghost: 17.75 ave 36 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +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 +Neighbor list builds = 176 +Dangerous builds = 0 +Total wall time: 0:01:26 diff --git a/examples/PACKAGES/latboltz/pit_geometry/pits.out b/examples/PACKAGES/latboltz/pit_geometry/pits.out deleted file mode 100644 index c39c5f338f..0000000000 --- a/examples/PACKAGES/latboltz/pit_geometry/pits.out +++ /dev/null @@ -1,70 +0,0 @@ -LAMMPS (29 Sep 2021 - Update 1) -Reading data file ... - orthogonal box = (-120.00000 -100.00000 -120.00000) to (120.00000 100.00000 120.00000) - 2 by 1 by 2 MPI processor grid - reading atoms ... - 320 atoms - read_data CPU = 0.008 seconds -320 atoms in group sphere1 -Using a lattice-Boltzmann grid of 60 by 50 by 61 total grid points. (../fix_lb_fluid.cpp:475) -length of pits and end segments larger than system size in x-direction: truncation will occur (../fix_lb_fluid.cpp:494) -Local Grid Geometry created. (../fix_lb_fluid.cpp:1021) -First Run initialized - 1 rigid bodies with 320 atoms -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 3.45 - ghost atom cutoff = 3.45 - binsize = 1.725, bins = 140 116 140 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d - bin: standard -Setting up Verlet run ... - Unit style : micro - Current step : 0 - Time step : 2 -Per MPI rank memory allocation (min/avg/max) = 7.225 | 7.225 | 7.225 Mbytes -Step f_1[2] v_vx v_vy v_vz v_omegax v_omegay v_omegaz - 0 10054461 0 0 0 0 0 0 - 500 10055203 0.008268321 2.9442616e-05 0.0019660229 -5.0307394e-07 2.1873981e-05 2.2701522e-07 - 1000 10055487 0.015301314 4.219514e-05 0.0029217734 -6.9936017e-07 6.8198965e-05 5.2031048e-07 - 1500 10055663 0.02117119 2.9194379e-05 0.002365636 -7.5401298e-07 0.00011557032 4.0311183e-07 - 2000 10055781 0.02523262 -9.149834e-06 -0.0001724854 -2.5872732e-07 0.00014864932 3.7644295e-07 - 2500 10055866 0.02651785 -5.2469712e-05 -0.0030476651 2.9151609e-07 0.00014663544 7.8650891e-07 -Loop time of 88.7186 on 4 procs for 2500 steps with 320 atoms - -Performance: 4869327934.296 ns/day, 0.000 hours/ns, 28.179 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 | 0.0049214 | 0.0074319 | 0.01069 | 2.9 | 0.01 -Neigh | 0.25996 | 0.26957 | 0.28281 | 1.9 | 0.30 -Comm | 0.034344 | 0.047966 | 0.066438 | 6.3 | 0.05 -Output | 0.027428 | 0.039502 | 0.04364 | 3.5 | 0.04 -Modify | 88.227 | 88.258 | 88.292 | 0.3 | 99.48 -Other | | 0.09591 | | | 0.11 - -Nlocal: 80.0000 ave 219 max 0 min -Histogram: 2 0 0 0 1 0 0 0 0 1 -Nghost: 17.7500 ave 36 max 0 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 0.00000 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0.0000000 -Neighbor list builds = 176 -Dangerous builds = 0 - -LB equilibriumDist time: 16.184525 -LB update time: 35.882755 -LB PCalc time: 22.914380 -LB fluidForce time: 8.049794 -LB CorrectU time: 5.031811 -Total wall time: 0:01:28 diff --git a/examples/PACKAGES/latboltz/planewall/one_radius16d2.data b/examples/PACKAGES/latboltz/planewall/data.one_radius16d2 similarity index 100% rename from examples/PACKAGES/latboltz/planewall/one_radius16d2.data rename to examples/PACKAGES/latboltz/planewall/data.one_radius16d2 diff --git a/examples/PACKAGES/latboltz/planewall/planewall.in b/examples/PACKAGES/latboltz/planewall/in.planewall similarity index 96% rename from examples/PACKAGES/latboltz/planewall/planewall.in rename to examples/PACKAGES/latboltz/planewall/in.planewall index f6acc62a35..8ce6de601b 100644 --- a/examples/PACKAGES/latboltz/planewall/planewall.in +++ b/examples/PACKAGES/latboltz/planewall/in.planewall @@ -6,8 +6,6 @@ # To run this example, LAMMPS needs to be compiled with a the following # # packages: RIGID, LATBOLTZ # # # -# Sample output from this run can be found in the file: # -# 'planewall.out' # #===========================================================================# units micro @@ -32,7 +30,7 @@ neighbor 1.0 bin neigh_modify delay 0 every 1 comm_modify cutoff 10.0 -read_data one_radius16d2.data +read_data data.one_radius16d2 #---------------------------------------------------------------------------- # None of the particles interact with one another. diff --git a/examples/PACKAGES/latboltz/planewall/planewall.out b/examples/PACKAGES/latboltz/planewall/log.09Mar22.planewall.g++.4 similarity index 68% rename from examples/PACKAGES/latboltz/planewall/planewall.out rename to examples/PACKAGES/latboltz/planewall/log.09Mar22.planewall.g++.4 index 3f62542fa1..b8c0dfd5d9 100644 --- a/examples/PACKAGES/latboltz/planewall/planewall.out +++ b/examples/PACKAGES/latboltz/planewall/log.09Mar22.planewall.g++.4 @@ -1,15 +1,135 @@ -LAMMPS (29 Sep 2021 - Update 1) +LAMMPS (17 Feb 2022) +#===========================================================================# +# Rigid sphere freely moving near a stationary plane wall in a system # +# undergoing shear flow. # +# Every 10 time steps the center of mass velocity and angular velocity of # +# the sphere are printed to the screen. # +# To run this example, LAMMPS needs to be compiled with a the following # +# packages: RIGID, LATBOLTZ # +# # +#===========================================================================# + +units micro +dimension 3 +boundary p p f +atom_style atomic + +#---------------------------------------------------------------------------- +# Need a neighbor bin size smaller than the lattice-Boltzmann grid spacing +# to ensure that the particles belonging to a given processor remain inside +# that processors lattice-Boltzmann grid. +# The arguments for neigh_modify have been set to "delay 0 every 1", again +# to ensure that the particles belonging to a given processor remain inside +# that processors lattice-Boltzmann grid. However, these values can likely +# be somewhat increased without issue. If a problem does arise (a particle +# is outside of its processors LB grid) an error message is printed and +# the simulation is terminated. +# The communcation cutoff is set to 2.5 dx to ensure that all particles in the +# processor ghost fluid region (of width 2dx) are known to local processor. +#---------------------------------------------------------------------------- +neighbor 1.0 bin +neigh_modify delay 0 every 1 +comm_modify cutoff 10.0 + +read_data data.one_radius16d2 Reading data file ... - orthogonal box = (-120.00000 -120.00000 -120.00000) to (120.00000 120.00000 120.00000) + orthogonal box = (-120 -120 -120) to (120 120 120) 1 by 2 by 2 MPI processor grid reading atoms ... 320 atoms - read_data CPU = 0.008 seconds + read_data CPU = 0.015 seconds + +#---------------------------------------------------------------------------- +# None of the particles interact with one another. +#---------------------------------------------------------------------------- +pair_style lj/cut 2.45 +pair_coeff * * 0.0 0.0 2.45 +neigh_modify exclude type 1 1 + +mass * 1.0 + +timestep 4.0 + +group sphere1 id <> 1 320 320 atoms in group sphere1 -Using a lattice-Boltzmann grid of 60 by 60 by 61 total grid points. (../fix_lb_fluid.cpp:475) -Local Grid Geometry created. (../fix_lb_fluid.cpp:1021) -First Run initialized + +#---------------------------------------------------------------------------- +# Colloidal particle is initially stationary. +#---------------------------------------------------------------------------- +velocity all set 0.0 0.0 0.0 units box + +#---------------------------------------------------------------------------- +# Create a lattice-Boltzmann fluid covering the simulation domain. +# All of the particles in the simulation apply a force to the fluid. +# (however, this fix does not explicitly apply a force back on to these +# particles...this is accomplished through the use of the lb/viscous fix. +# Use a fluid density = 1.0, fluid viscosity = 1.0 (water), and a lattice +# spacing dx=4.0. +# Use the trilinear interpolation stencil (default) to distribute the force +# from a given particle onto the fluid mesh. +# Create shear in the system, by giving the upper z-wall a velocity of 0.0001 +# along the y-direction, while keeping the lower z-wall stationary. +#----------------------------------------------------------------------------- +fix 1 all lb/fluid 1 1.0 1.0 dx 4.0 zwall_velocity 0.0 0.0001 +Using a lattice-Boltzmann grid of 60 by 60 by 61 total grid points. (../fix_lb_fluid.cpp:486) +Local Grid Geometry created. (../fix_lb_fluid.cpp:1018) + +#---------------------------------------------------------------------------- +# Apply the force due to the fluid onto the particles. +#---------------------------------------------------------------------------- +fix 2 all lb/viscous + +#---------------------------------------------------------------------------- +# Integrate the motion of the particles, constraining them to move and +# rotate together as a single rigid spherical object. Use the first +# version to allow the sphere to freely rotate and move with the fluid +# and the 2nd version to measure the force and torque on a fixed sphere +# in the shear flow which will allow you to measure the Stokes drag and +# torque on the sphere. +#---------------------------------------------------------------------------- +fix 3 all rigid group 1 sphere1 1 rigid bodies with 320 atoms +#fix 3 all rigid group 1 sphere1 force * off off off torque * off off off + +#---------------------------------------------------------------------------- +# Create variables for the center-of-mass velocities, angular velocities, and +# force and torque on the CM. Then output these quantities to the screen. +#---------------------------------------------------------------------------- +variable vx equal vcm(all,x) +variable vy equal vcm(all,y) +variable vz equal vcm(all,z) +variable omegax equal omega(all,x) +variable omegay equal omega(all,y) +variable omegaz equal omega(all,z) +variable fx equal fcm(all,x) +variable fy equal fcm(all,y) +variable fz equal fcm(all,z) +variable tx equal torque(all,x) +variable ty equal torque(all,y) +variable tz equal torque(all,z) + +thermo_style custom v_vx v_vy v_vz v_omegax v_omegay v_omegaz v_fx v_fy v_fz v_tx v_ty v_tz +thermo 100 + +run 7500 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix lb/fluid command: + +@Article{Denniston et al., + author = {C. Denniston, N. Afrasiabian, M.G. Cole-Andre,F.E. Mackay, S.T.T. Ollila, T. Whitehead}, + title = {LAMMPS lb/fluid fix version 2: Improved Hydrodynamic Forces Implemented into LAMMPS through a lattice-Boltzmann fluid}, journal = {Comp.~Phys.~Comm.}, + year = 2022, + volume = 275, + pages = {108318} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -22,10 +142,6 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard -Setting up Verlet run ... - Unit style : micro - Current step : 0 - Time step : 4 Per MPI rank memory allocation (min/avg/max) = 8.426 | 8.426 | 8.426 Mbytes v_vx v_vy v_vz v_omegax v_omegay v_omegaz v_fx v_fy v_fz v_tx v_ty v_tz 0 0 0 0 0 0 0 0 0 0 0 0 @@ -104,36 +220,30 @@ v_vx v_vy v_vz v_omegax v_omegay v_omegaz v_fx v_fy v_fz v_tx v_ty v_tz -2.6074079e-12 4.9575038e-05 -8.5484831e-10 -2.0807608e-07 -7.0458889e-12 1.5917995e-11 -4.6370161e-13 2.3298683e-08 -1.1706817e-11 2.5798545e-10 6.4493257e-12 -9.0570787e-12 -3.1912867e-12 4.9603187e-05 -8.7103016e-10 -2.0807419e-07 -6.9729658e-12 1.5869196e-11 -5.4662034e-13 2.1756065e-08 -1.4183469e-11 2.6950321e-10 1.2401403e-11 -9.1121813e-12 -2.6896504e-12 4.9629471e-05 -8.8354072e-10 -2.0807269e-07 -6.9518789e-12 1.5862597e-11 7.7697632e-13 2.0315473e-08 -9.1356461e-12 1.9455164e-10 -5.2929772e-13 -4.0871645e-12 -Loop time of 354.087 on 4 procs for 7500 steps with 320 atoms +Loop time of 348.592 on 4 procs for 7500 steps with 320 atoms -Performance: 7320228141.222 ns/day, 0.000 hours/ns, 21.181 timesteps/s +Performance: 7435633235.428 ns/day, 0.000 hours/ns, 21.515 timesteps/s 99.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.02245 | 0.024017 | 0.025793 | 0.9 | 0.01 -Neigh | 0.0043829 | 0.0046506 | 0.0049014 | 0.4 | 0.00 -Comm | 0.16337 | 0.1673 | 0.17244 | 0.9 | 0.05 -Output | 0.011278 | 0.016279 | 0.031255 | 6.8 | 0.00 -Modify | 353.57 | 353.58 | 353.6 | 0.1 | 99.86 -Other | | 0.2924 | | | 0.08 +Pair | 0.024506 | 0.025477 | 0.026424 | 0.6 | 0.01 +Neigh | 0.030494 | 0.03257 | 0.034614 | 1.0 | 0.01 +Comm | 0.2132 | 0.21532 | 0.22048 | 0.6 | 0.06 +Output | 0.011234 | 0.016341 | 0.031613 | 6.9 | 0.00 +Modify | 347.96 | 347.98 | 348 | 0.1 | 99.83 +Other | | 0.3181 | | | 0.09 -Nlocal: 80.0000 ave 86 max 74 min +Nlocal: 80 ave 86 max 74 min Histogram: 1 1 0 0 0 0 0 0 1 1 -Nghost: 122.750 ave 126 max 120 min +Nghost: 122.75 ave 126 max 120 min Histogram: 1 0 0 1 0 1 0 0 0 1 -Neighs: 0.00000 ave 0 max 0 min +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 = 0.0000000 +Ave neighs/atom = 0 Neighbor list builds = 2 Dangerous builds = 0 - -LB equilibriumDist time: 74.234376 -LB update time: 137.610462 -LB PCalc time: 90.368082 -LB fluidForce time: 30.518506 -LB CorrectU time: 20.319747 -Total wall time: 0:05:54 +Total wall time: 0:05:48 diff --git a/examples/PACKAGES/latboltz/planewall/planewall_fixed.out b/examples/PACKAGES/latboltz/planewall/planewall_fixed.out deleted file mode 100644 index bd3369a37c..0000000000 --- a/examples/PACKAGES/latboltz/planewall/planewall_fixed.out +++ /dev/null @@ -1,139 +0,0 @@ -LAMMPS (29 Sep 2021 - Update 1) -Reading data file ... - orthogonal box = (-120.00000 -120.00000 -120.00000) to (120.00000 120.00000 120.00000) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 320 atoms - read_data CPU = 0.010 seconds -320 atoms in group sphere1 -Using a lattice-Boltzmann grid of 60 by 60 by 61 total grid points. (../fix_lb_fluid.cpp:475) -Local Grid Geometry created. (../fix_lb_fluid.cpp:1021) -First Run initialized - 1 rigid bodies with 320 atoms -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 3.45 - ghost atom cutoff = 10 - binsize = 1.725, bins = 140 140 140 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d - bin: standard -Setting up Verlet run ... - Unit style : micro - Current step : 0 - Time step : 4 -Per MPI rank memory allocation (min/avg/max) = 8.426 | 8.426 | 8.426 Mbytes -v_vx v_vy v_vz v_omegax v_omegay v_omegaz v_fx v_fy v_fz v_tx v_ty v_tz - 0 0 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 4.239889e-13 8.8817291e-07 -2.8255287e-11 -8.3760967e-06 -3.4292821e-11 1.4413627e-09 - 0 0 0 0 0 0 1.4315002e-10 4.8664591e-05 -3.7829664e-10 -0.00030396599 -1.5178649e-09 5.8286332e-08 - 0 0 0 0 0 0 7.4346125e-10 0.00021263259 1.4837899e-09 -0.00099915016 -5.4814944e-09 2.0970524e-07 - 0 0 0 0 0 0 1.6937683e-09 0.00046298302 6.9867552e-09 -0.0017633394 -1.0234552e-08 3.9564168e-07 - 0 0 0 0 0 0 2.7893371e-09 0.00075233887 1.512364e-08 -0.002430003 -1.4664452e-08 5.7543419e-07 - 0 0 0 0 0 0 3.9059765e-09 0.0010508836 2.473915e-08 -0.0029656977 -1.843702e-08 7.3546258e-07 - 0 0 0 0 0 0 4.9837024e-09 0.0013431931 3.5023862e-08 -0.0033824332 -2.154284e-08 8.7378862e-07 - 0 0 0 0 0 0 5.9972036e-09 0.0016220459 4.5458108e-08 -0.0037022957 -2.4071195e-08 9.9238011e-07 - 0 0 0 0 0 0 6.9382202e-09 0.0018845001 5.571997e-08 -0.0039464067 -2.6127149e-08 1.0941409e-06 - 0 0 0 0 0 0 7.8064955e-09 0.0021297688 6.5611103e-08 -0.0041322536 -2.7805365e-08 1.1818894e-06 - 0 0 0 0 0 0 8.6053202e-09 0.0023581155 7.5022305e-08 -0.0042735978 -2.9184146e-08 1.2580602e-06 - 0 0 0 0 0 0 9.3393725e-09 0.0025702889 8.3893991e-08 -0.0043810513 -3.0326009e-08 1.3246619e-06 - 0 0 0 0 0 0 1.001368e-08 0.0027672363 9.2208859e-08 -0.0044627274 -3.128007e-08 1.3833192e-06 - 0 0 0 0 0 0 1.0633157e-08 0.0029499614 9.9966263e-08 -0.0045248072 -3.2084685e-08 1.4353358e-06 - 0 0 0 0 0 0 1.1202408e-08 0.003119455 1.0718596e-07 -0.0045719925 -3.2769709e-08 1.4817567e-06 - 0 0 0 0 0 0 1.1725673e-08 0.0032766636 1.1388989e-07 -0.0046078577 -3.335838e-08 1.5234208e-06 - 0 0 0 0 0 0 1.2206811e-08 0.0034224769 1.2010982e-07 -0.0046351195 -3.3868829e-08 1.5610047e-06 - 0 0 0 0 0 0 1.2649333e-08 0.0035577241 1.2587419e-07 -0.0046558425 -3.4315213e-08 1.5950578e-06 - 0 0 0 0 0 0 1.3056425e-08 0.0036831753 1.31216e-07 -0.0046715955 -3.4708664e-08 1.6260295e-06 - 0 0 0 0 0 0 1.3430996e-08 0.0037995442 1.3616361e-07 -0.0046835712 -3.505795e-08 1.6542904e-06 - 0 0 0 0 0 0 1.3775686e-08 0.0039074918 1.407471e-07 -0.0046926757 -3.5370035e-08 1.6801491e-06 - 0 0 0 0 0 0 1.4092912e-08 0.0040076304 1.4499244e-07 -0.0046995979 -3.5650478e-08 1.7038651e-06 - 0 0 0 0 0 0 1.4384883e-08 0.0041005268 1.4892558e-07 -0.0047048612 -3.5903729e-08 1.7256585e-06 - 0 0 0 0 0 0 1.4653619e-08 0.0041867065 1.5256951e-07 -0.0047088634 -3.6133445e-08 1.745718e-06 - 0 0 0 0 0 0 1.490098e-08 0.0042666563 1.5594609e-07 -0.0047119071 -3.6342564e-08 1.7642066e-06 - 0 0 0 0 0 0 1.5128662e-08 0.0043408273 1.5907544e-07 -0.0047142221 -3.6533538e-08 1.7812667e-06 - 0 0 0 0 0 0 1.5338233e-08 0.0044096378 1.6197577e-07 -0.0047159831 -3.670842e-08 1.7970233e-06 - 0 0 0 0 0 0 1.5531126e-08 0.0044734757 1.646646e-07 -0.0047173229 -3.6868911e-08 1.8115874e-06 - 0 0 0 0 0 0 1.5708666e-08 0.0045327006 1.6715708e-07 -0.0047183425 -3.7016486e-08 1.8250577e-06 - 0 0 0 0 0 0 1.5872071e-08 0.0045876461 1.6946841e-07 -0.0047191186 -3.7152397e-08 1.8375231e-06 - 0 0 0 0 0 0 1.6022457e-08 0.0046386215 1.7161128e-07 -0.0047197095 -3.7277723e-08 1.8490635e-06 - 0 0 0 0 0 0 1.6160856e-08 0.0046859138 1.7359882e-07 -0.0047201596 -3.7393419e-08 1.8597512e-06 - 0 0 0 0 0 0 1.6288218e-08 0.0047297892 1.7544172e-07 -0.0047205027 -3.7500311e-08 1.8696524e-06 - 0 0 0 0 0 0 1.6405415e-08 0.0047704946 1.7715127e-07 -0.0047207642 -3.7599158e-08 1.8788269e-06 - 0 0 0 0 0 0 1.6513252e-08 0.0048082591 1.7873657e-07 -0.0047209638 -3.7690613e-08 1.8873299e-06 - 0 0 0 0 0 0 1.6612471e-08 0.0048432952 1.802073e-07 -0.0047211162 -3.7775283e-08 1.8952118e-06 - 0 0 0 0 0 0 1.6703756e-08 0.0048758 1.8157127e-07 -0.0047212327 -3.7853677e-08 1.9025188e-06 - 0 0 0 0 0 0 1.6787736e-08 0.0049059565 1.8283671e-07 -0.0047213218 -3.7926309e-08 1.9092938e-06 - 0 0 0 0 0 0 1.6864987e-08 0.0049339342 1.8401041e-07 -0.0047213902 -3.7993601e-08 1.9155759e-06 - 0 0 0 0 0 0 1.6936047e-08 0.0049598906 1.8509932e-07 -0.0047214426 -3.8055984e-08 1.9214015e-06 - 0 0 0 0 0 0 1.7001408e-08 0.0049839718 1.8610939e-07 -0.004721483 -3.8113818e-08 1.926804e-06 - 0 0 0 0 0 0 1.706152e-08 0.0050063132 1.8704646e-07 -0.0047215141 -3.8167432e-08 1.9318145e-06 - 0 0 0 0 0 0 1.7116801e-08 0.0050270405 1.8791576e-07 -0.0047215382 -3.8217147e-08 1.9364615e-06 - 0 0 0 0 0 0 1.7167636e-08 0.0050462704 1.8872221e-07 -0.0047215569 -3.8263258e-08 1.9407716e-06 - 0 0 0 0 0 0 1.7214381e-08 0.005064111 1.8947039e-07 -0.0047215715 -3.8306026e-08 1.9447693e-06 - 0 0 0 0 0 0 1.7257357e-08 0.0050806626 1.9016445e-07 -0.0047215829 -3.8345683e-08 1.9484773e-06 - 0 0 0 0 0 0 1.7296867e-08 0.0050960185 1.9080841e-07 -0.0047215918 -3.8382478e-08 1.9519167e-06 - 0 0 0 0 0 0 1.7333189e-08 0.005110265 1.9140576e-07 -0.0047215989 -3.8416608e-08 1.955107e-06 - 0 0 0 0 0 0 1.7366574e-08 0.0051234822 1.9196003e-07 -0.0047216046 -3.8448262e-08 1.9580663e-06 - 0 0 0 0 0 0 1.7397262e-08 0.0051357445 1.9247416e-07 -0.0047216092 -3.8477636e-08 1.9608112e-06 - 0 0 0 0 0 0 1.7425463e-08 0.005147121 1.9295122e-07 -0.0047216128 -3.8504879e-08 1.9633575e-06 - 0 0 0 0 0 0 1.745138e-08 0.0051576755 1.9339373e-07 -0.0047216159 -3.8530161e-08 1.9657193e-06 - 0 0 0 0 0 0 1.7475194e-08 0.0051674675 1.9380435e-07 -0.0047216184 -3.8553607e-08 1.9679102e-06 - 0 0 0 0 0 0 1.7497073e-08 0.0051765521 1.9418523e-07 -0.0047216204 -3.8575366e-08 1.9699425e-06 - 0 0 0 0 0 0 1.7517174e-08 0.0051849803 1.9453865e-07 -0.0047216222 -3.8595551e-08 1.9718277e-06 - 0 0 0 0 0 0 1.753564e-08 0.0051927997 1.9486648e-07 -0.0047216237 -3.8614279e-08 1.9735764e-06 - 0 0 0 0 0 0 1.7552601e-08 0.0052000541 1.9517068e-07 -0.0047216249 -3.8631647e-08 1.9751986e-06 - 0 0 0 0 0 0 1.7568178e-08 0.0052067844 1.9545286e-07 -0.004721626 -3.864777e-08 1.9767033e-06 - 0 0 0 0 0 0 1.7582482e-08 0.0052130285 1.9571468e-07 -0.004721627 -3.8662724e-08 1.9780991e-06 - 0 0 0 0 0 0 1.7595618e-08 0.0052188215 1.9595756e-07 -0.0047216278 -3.8676592e-08 1.9793939e-06 - 0 0 0 0 0 0 1.7607679e-08 0.005224196 1.9618291e-07 -0.0047216286 -3.8689479e-08 1.980595e-06 - 0 0 0 0 0 0 1.761875e-08 0.0052291822 1.9639198e-07 -0.0047216293 -3.8701417e-08 1.9817091e-06 - 0 0 0 0 0 0 1.7628913e-08 0.0052338081 1.9658594e-07 -0.0047216299 -3.87125e-08 1.9827426e-06 - 0 0 0 0 0 0 1.7638241e-08 0.0052380998 1.9676589e-07 -0.0047216304 -3.8722782e-08 1.9837013e-06 - 0 0 0 0 0 0 1.7646803e-08 0.0052420815 1.9693283e-07 -0.0047216309 -3.8732329e-08 1.9845906e-06 - 0 0 0 0 0 0 1.7654657e-08 0.0052457755 1.9708773e-07 -0.0047216313 -3.8741169e-08 1.9854156e-06 - 0 0 0 0 0 0 1.7661865e-08 0.0052492027 1.9723142e-07 -0.0047216317 -3.8749387e-08 1.9861808e-06 - 0 0 0 0 0 0 1.7668477e-08 0.0052523822 1.9736474e-07 -0.0047216321 -3.8756997e-08 1.9868906e-06 - 0 0 0 0 0 0 1.7674543e-08 0.0052553321 1.9748842e-07 -0.0047216325 -3.8764064e-08 1.9875491e-06 - 0 0 0 0 0 0 1.7680105e-08 0.0052580688 1.9760317e-07 -0.0047216328 -3.8770626e-08 1.9881599e-06 - 0 0 0 0 0 0 1.7685205e-08 0.0052606078 1.9770962e-07 -0.0047216331 -3.877671e-08 1.9887264e-06 - 0 0 0 0 0 0 1.7689882e-08 0.0052629634 1.978084e-07 -0.0047216333 -3.8782352e-08 1.989252e-06 - 0 0 0 0 0 0 1.769417e-08 0.0052651488 1.9790002e-07 -0.0047216336 -3.8787592e-08 1.9897395e-06 - 0 0 0 0 0 0 1.7698101e-08 0.0052671763 1.9798504e-07 -0.0047216338 -3.8792458e-08 1.9901918e-06 - 0 0 0 0 0 0 1.7701702e-08 0.0052690573 1.9806391e-07 -0.004721634 -3.8796971e-08 1.9906113e-06 -Loop time of 348.316 on 4 procs for 7500 steps with 320 atoms - -Performance: 7441508527.485 ns/day, 0.000 hours/ns, 21.532 timesteps/s -100.0% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.022385 | 0.02409 | 0.026109 | 0.9 | 0.01 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.14613 | 0.14777 | 0.14918 | 0.3 | 0.04 -Output | 0.010513 | 0.015329 | 0.02974 | 6.7 | 0.00 -Modify | 347.82 | 347.85 | 347.86 | 0.1 | 99.87 -Other | | 0.2818 | | | 0.08 - -Nlocal: 80.0000 ave 82 max 78 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 122.500 ave 124 max 121 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 0.00000 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0.0000000 -Neighbor list builds = 0 -Dangerous builds = 0 - -LB equilibriumDist time: 72.754071 -LB update time: 135.699228 -LB PCalc time: 88.586456 -LB fluidForce time: 30.088636 -LB CorrectU time: 20.191920 -Total wall time: 0:05:48 diff --git a/examples/PACKAGES/latboltz/polymer/polymer.data b/examples/PACKAGES/latboltz/polymer/data.polymer similarity index 100% rename from examples/PACKAGES/latboltz/polymer/polymer.data rename to examples/PACKAGES/latboltz/polymer/data.polymer diff --git a/examples/PACKAGES/latboltz/polymer/polymer.in b/examples/PACKAGES/latboltz/polymer/in.polymer similarity index 96% rename from examples/PACKAGES/latboltz/polymer/polymer.in rename to examples/PACKAGES/latboltz/polymer/in.polymer index c10fef9fb7..c1460dbbfd 100644 --- a/examples/PACKAGES/latboltz/polymer/polymer.in +++ b/examples/PACKAGES/latboltz/polymer/in.polymer @@ -7,7 +7,7 @@ # To run this example, LAMMPS needs to be compiled with a the following # # packages: MOLECULE, RIGID, LATBOTLZ # # # -# Sample output from this run can be found in the file: # +# If uncommented, sample output from this run can be found in the file: # # 'dump.polymer.lammpstrj' # # and viewed using, e.g., the VMD software. # # # @@ -18,7 +18,7 @@ dimension 3 boundary p p f atom_style hybrid molecular special_bonds fene -read_data polymer.data +read_data data.polymer #---------------------------------------------------------------------------- # Need a neighbor bin size smaller than the lattice-Boltzmann grid spacing @@ -105,7 +105,7 @@ fix 3 all rigid/small molecule fix 4 all lb/momentum 100000 linear 1 1 1 -dump 1 ForceAtoms custom 10 trapped_polymer.lammpstrj id x y z vx vy vz +#dump 1 ForceAtoms custom 10 trapped_polymer.lammpstrj id x y z vx vy vz #run 2000001 run 10000 \ No newline at end of file diff --git a/examples/PACKAGES/latboltz/polymer/log.09Mar22.polymer.g++.4 b/examples/PACKAGES/latboltz/polymer/log.09Mar22.polymer.g++.4 new file mode 100644 index 0000000000..45bc8d4d1d --- /dev/null +++ b/examples/PACKAGES/latboltz/polymer/log.09Mar22.polymer.g++.4 @@ -0,0 +1,199 @@ +LAMMPS (17 Feb 2022) +#===========================================================================# +# polymer test # +# # +# Run consists of a lone 32-bead coarse-grained polymer # +# undergoing Brownian motion in thermal lattice-Boltzmann fluid. # +# # +# To run this example, LAMMPS needs to be compiled with a the following # +# packages: MOLECULE, RIGID, LATBOTLZ # +# # +# If uncommented, sample output from this run can be found in the file: # +# 'dump.polymer.lammpstrj' # +# and viewed using, e.g., the VMD software. # +# # +#===========================================================================# + +units nano +dimension 3 +boundary p p f +atom_style hybrid molecular +special_bonds fene +read_data data.polymer +Reading data file ... + orthogonal box = (0 0 0) to (40 40 40) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 992 atoms + scanning bonds ... + 1 = max bonds/atom + reading bonds ... + 31 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 1 1 + 2 = max # of 1-2 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.037 seconds + +#---------------------------------------------------------------------------- +# Need a neighbor bin size smaller than the lattice-Boltzmann grid spacing +# to ensure that the particles belonging to a given processor remain inside +# that processors lattice-Boltzmann grid. +# The communcation cutoff is set to 2.5 dx to ensure that all particles in the +# processor ghost fluid region (of width 2dx) are known to local processor. +#---------------------------------------------------------------------------- +neighbor 0.5 bin +neigh_modify delay 0 every 1 check yes +neigh_modify exclude type 2 2 +neigh_modify exclude type 2 1 +comm_modify cutoff 2.5 + +#---------------------------------------------------------------------------- +# Implement a hard-sphere interaction between the particles at the center of +# each monomer (use a truncated and shifted Lennard-Jones potential). +#---------------------------------------------------------------------------- +bond_style fene +bond_coeff 1 60.0 2.25 4.14195 1.5 +pair_style lj/cut 1.68369 +pair_coeff 1 1 4.14195 1.5 1.68369 +pair_coeff 1 2 4.14195 1.5 1.68369 +pair_coeff 2 2 0 1.0 + +# The mass is set 4/3 PI r^3 fluid_density/31 , where r=0.617, 31 is number of +# nodes in a single monomer +mass * 0.00000318 +timestep 0.0001 + +#---------------------------------------------------------------------------- +# ForceAtoms are the particles at the center of each monomer which +# do not interact with the fluid, but are used to implement the hard-sphere +# interactions. +# FluidAtoms are the particles representing the surface of the monomer +# which do interact with the fluid. +#---------------------------------------------------------------------------- +group ForceAtoms type 1 +32 atoms in group ForceAtoms +group FluidAtoms type 2 +960 atoms in group FluidAtoms + +#---------------------------------------------------------------------------- +# Placement of a trap (similar to an 1D optical trap) for the polymer +# Note that the addforce fix needs to go before the lb/fluid and lb/viscous +# fix as these fixes rescale the forces to account for the added mass of the +# fluid that gets dragged around with the particle so need prior knowledge of +# all forces applied to the particles involved in these fixes before they are +# called. +#---------------------------------------------------------------------------- +variable fx atom -(x-20.0)*20.0/31.0 +fix trap all addforce v_fx 0.0 0.0 # call before fix lb/fluid and lb/viscous + +#--------------------------------------------------------------------------- +# Create a lattice-Boltzmann fluid covering the simulation domain. +# This fluid feels a force due to the particles specified through FluidAtoms +# (however, this fix does not explicity apply a force back on to these +# particles. This is accomplished through the use of the lb/viscous fix). +# We set fluid viscosity = 0.1 and fluid density = 0.00009982071 which +# means the kinematic viscosity is idential to that of water but the +# dynamic viscosity is a factor of 10 less than that of water which +# increases the diffusive dynamics by a corresponding factor of 10. +# lattice spacing dx=1.0. +# Use a thermal lattice-Boltzmann fluid (temperature 300K, random number +# seed=15003). This enables the particles to undergo Brownian motion in +# the fluid. +#---------------------------------------------------------------------------- +fix 1 all lb/fluid 1 0.1 0.00009982071 dx 1.0 noise 300.0 15003 +Using a lattice-Boltzmann grid of 40 by 40 by 41 total grid points. (../fix_lb_fluid.cpp:486) +Local Grid Geometry created. (../fix_lb_fluid.cpp:1018) + +#---------------------------------------------------------------------------- +# Apply the force from the fluid to the particles, and integrate their +# motion, constraining each monomerto move and rotate as a single rigid +# spherical object. +# Since both the ForceAtoms (central atoms), and the FluidAtoms (spherical +# shell) should move and rotate together, this fix is applied to all of +# the atoms in the system. +#---------------------------------------------------------------------------- +fix 2 all lb/viscous +fix 3 all rigid/small molecule + create bodies CPU = 0.000 seconds + 32 rigid bodies with 992 atoms + 0.70010803 = max distance from body owner to body atom + +#---------------------------------------------------------------------------- +# To ensure that numerical errors do not lead to a buildup of momentum in the +# system, the momentum_lb fix is used every 100000 timesteps to zero out the +# total (particle plus fluid) momentum in the system. +#---------------------------------------------------------------------------- +fix 4 all lb/momentum 100000 linear 1 1 1 + + +#dump 1 ForceAtoms custom 10 trapped_polymer.lammpstrj id x y z vx vy vz + +#run 2000001 +run 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix lb/fluid command: + +@Article{Denniston et al., + author = {C. Denniston, N. Afrasiabian, M.G. Cole-Andre,F.E. Mackay, S.T.T. Ollila, T. Whitehead}, + title = {LAMMPS lb/fluid fix version 2: Improved Hydrodynamic Forces Implemented into LAMMPS through a lattice-Boltzmann fluid}, journal = {Comp.~Phys.~Comm.}, + year = 2022, + volume = 275, + pages = {108318} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + + generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.18369 + ghost atom cutoff = 2.5 + binsize = 1.091845, bins = 37 37 37 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +WARNING: Communication cutoff 2.5 is shorter than a bond length based estimate of 2.6825. This may lead to errors. (../comm.cpp:723) +Per MPI rank memory allocation (min/avg/max) = 7.861 | 9.842 | 11.95 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -8.2758489 2790.7741 2782.4982 0.85835765 + 10000 15.559756 -10.240592 2817.6714 2827.7319 -0.0015697449 +Loop time of 269.705 on 4 procs for 10000 steps with 992 atoms + +Performance: 320.351 ns/day, 0.075 hours/ns, 37.078 timesteps/s +99.9% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.01457 | 0.047368 | 0.1221 | 20.3 | 0.02 +Bond | 0.010081 | 0.022047 | 0.043793 | 9.3 | 0.01 +Neigh | 0.61943 | 0.62713 | 0.63223 | 0.7 | 0.23 +Comm | 0.10937 | 0.33658 | 0.61517 | 39.3 | 0.12 +Output | 3.44e-05 | 7.7575e-05 | 0.0001653 | 0.0 | 0.00 +Modify | 268.04 | 268.34 | 268.53 | 1.2 | 99.49 +Other | | 0.3359 | | | 0.12 + +Nlocal: 248 ave 802 max 0 min +Histogram: 2 0 1 0 0 0 0 0 0 1 +Nghost: 113.25 ave 190 max 42 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 4.25 ave 15 max 0 min +Histogram: 2 1 0 0 0 0 0 0 0 1 + +Total # of neighbors = 17 +Ave neighs/atom = 0.017137097 +Ave special neighs/atom = 0.0625 +Neighbor list builds = 495 +Dangerous builds = 0 +Total wall time: 0:04:29 diff --git a/examples/PACKAGES/latboltz/polymer/trapped_polymer.lammpstrj b/examples/PACKAGES/latboltz/polymer/trapped_polymer.lammpstrj deleted file mode 100644 index 1ce30fe160..0000000000 --- a/examples/PACKAGES/latboltz/polymer/trapped_polymer.lammpstrj +++ /dev/null @@ -1,41041 +0,0 @@ -ITEM: TIMESTEP -0 -ITEM: NUMBER OF ATOMS -32 -ITEM: BOX BOUNDS pp pp ff -0.0000000000000000e+00 4.0000000000000000e+01 -0.0000000000000000e+00 4.0000000000000000e+01 -0.0000000000000000e+00 4.0000000000000000e+01 -ITEM: ATOMS id x y z vx vy vz -187 26.6309 26.6387 20.9623 0 0 0 -125 24.6582 26.0898 21.6598 0 0 0 -156 25.7401 26.9511 22.0433 0 0 0 -218 27.7333 27.3399 21.5562 0 0 0 -1 21.0439 24.2646 23.1337 0 0 0 -63 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25.929 31.8462 90.0877 -2.8135 16.1756 -807 20.4207 27.1378 32.1347 -33.121 18.2955 3.27497 -838 20.0427 28.1716 33.0372 -58.6519 -59.2446 43.772 -869 20.1928 29.0781 34.1077 -34.6929 -18.3627 78.2225 -962 19.2938 26.9147 34.9028 -66.1784 -23.2708 45.1771 diff --git a/examples/PACKAGES/latboltz/polymer/trapped_polymer.out b/examples/PACKAGES/latboltz/polymer/trapped_polymer.out deleted file mode 100644 index 31e860284d..0000000000 --- a/examples/PACKAGES/latboltz/polymer/trapped_polymer.out +++ /dev/null @@ -1,81 +0,0 @@ -LAMMPS (29 Sep 2021 - Update 1) -Reading data file ... - orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.000000 40.000000 40.000000) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 992 atoms - scanning bonds ... - 1 = max bonds/atom - reading bonds ... - 31 bonds -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 1 1 - special bond factors coul: 0 1 1 - 2 = max # of 1-2 neighbors - 2 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.027 seconds -32 atoms in group ForceAtoms -960 atoms in group FluidAtoms -Using a lattice-Boltzmann grid of 40 by 40 by 41 total grid points. (../fix_lb_fluid.cpp:475) -Local Grid Geometry created. (../fix_lb_fluid.cpp:1021) -First Run initialized - create bodies CPU = 0.000 seconds - 32 rigid bodies with 992 atoms - 0.70010803 = max distance from body owner to body atom -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.18369 - ghost atom cutoff = 2.5 - binsize = 1.091845, bins = 37 37 37 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d - bin: standard -Setting up Verlet run ... - Unit style : nano - Current step : 0 - Time step : 0.0001 -WARNING: Communication cutoff 2.5 is shorter than a bond length based estimate of 2.6825. This may lead to errors. (../comm.cpp:730) -Per MPI rank memory allocation (min/avg/max) = 8.114 | 10.07 | 12.65 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -8.2758489 2790.7741 2782.4982 0.85835765 - 10000 15.559756 -10.240592 2817.6714 2827.7319 -0.0015697449 -Loop time of 217.363 on 4 procs for 10000 steps with 992 atoms - -Performance: 397.491 ns/day, 0.060 hours/ns, 46.006 timesteps/s -99.8% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.013036 | 0.048243 | 0.13073 | 22.1 | 0.02 -Bond | 0.0098736 | 0.02098 | 0.040036 | 8.4 | 0.01 -Neigh | 0.4698 | 0.4764 | 0.48073 | 0.7 | 0.22 -Comm | 0.085369 | 0.27273 | 0.51085 | 36.0 | 0.13 -Output | 0.13148 | 0.36286 | 1.0297 | 63.9 | 0.17 -Modify | 215.41 | 215.91 | 216.3 | 2.2 | 99.33 -Other | | 0.2725 | | | 0.13 - -Nlocal: 248.000 ave 802 max 0 min -Histogram: 2 0 1 0 0 0 0 0 0 1 -Nghost: 113.250 ave 190 max 42 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 4.25000 ave 15 max 0 min -Histogram: 2 1 0 0 0 0 0 0 0 1 - -Total # of neighbors = 17 -Ave neighs/atom = 0.017137097 -Ave special neighs/atom = 0.062500000 -Neighbor list builds = 495 -Dangerous builds = 0 - -LB equilibriumDist time: 94.576600 -LB update time: 66.882962 -LB PCalc time: 33.159861 -LB fluidForce time: 11.576858 -LB CorrectU time: 8.640308 -Total wall time: 0:03:37 diff --git a/examples/PACKAGES/latboltz/toycar/toycar.in b/examples/PACKAGES/latboltz/toycar/in.toycar similarity index 95% rename from examples/PACKAGES/latboltz/toycar/toycar.in rename to examples/PACKAGES/latboltz/toycar/in.toycar index 51f3757bad..dba1012478 100644 --- a/examples/PACKAGES/latboltz/toycar/toycar.in +++ b/examples/PACKAGES/latboltz/toycar/in.toycar @@ -1,3 +1,12 @@ +#===========================================================================# +# Toy car driving down a system with a floor and ceiling. # +# # +# The car is first constructed by condensing particles onto various regions# +# that make up the car's parts. Then the car moves in a lattice Boltzmann # +# fluid. This requires compilation with the RIGID and LATBOLTZ packages # +# You will need to uncomment the dump options to get useful output. # +#===========================================================================# + units cgs dimension 3 boundary p p f @@ -375,7 +384,7 @@ neigh_modify delay 0 every 1 check yes #variable commcutoff equal "v_dx*2" #comm_modify cutoff ${commcutoff} -dump mydump all atom 10000 out.lammpstrj +#dump mydump all atom 10000 out.lammpstrj thermo 5000 #------------------------------------------------------------------------# @@ -390,7 +399,7 @@ fix 3 all langevin 31000000.0 50000.0 100.0 5678 fix 2 all nve -restart 100000 ParticleRestart +#restart 100000 ParticleRestart run 100000 @@ -466,13 +475,13 @@ velocity all set 0.0 -7.5.0 0.0 units box # viscosity of air is 0.0001847 -fix FL all lb/fluid 1 0.0002 ${density} stencil 2 dx ${dx} zwall_velocity 0 0 dumpxdmf 1000 sflow 0 +fix FL all lb/fluid 1 0.0002 ${density} stencil 2 dx ${dx} zwall_velocity 0 0 # dumpxdmf 1000 sflow 0 variable vx equal vcm(all,x) variable vy equal vcm(all,y) variable vz equal vcm(all,z) -dump mydumpvtk all vtk 1000 out*.vtp vx vy vz +#dump mydumpvtk all vtk 1000 out*.vtp vx vy vz fix 2 all lb/viscous diff --git a/examples/PACKAGES/latboltz/toycar/log.09Mar22.toycar.g++.4 b/examples/PACKAGES/latboltz/toycar/log.09Mar22.toycar.g++.4 new file mode 100644 index 0000000000..af40ca7a74 --- /dev/null +++ b/examples/PACKAGES/latboltz/toycar/log.09Mar22.toycar.g++.4 @@ -0,0 +1,1034 @@ +LAMMPS (17 Feb 2022) +#===========================================================================# +# Toy car driving down a system with a floor and ceiling. # +# # +# The car is first constructed by condensing particles onto various regions# +# that make up the car's parts. Then the car moves in a lattice Boltzmann # +# fluid. This requires compilation with the RIGID and LATBOLTZ packages # +# You will need to uncomment the dump options to get useful output. # +#===========================================================================# + +units cgs +dimension 3 +boundary p p f +atom_style atomic + +#-------------------------------------------------------------------------# +# Set up the simulation box +#-------------------------------------------------------------------------# +variable dx equal 1.5 + +variable more equal 6.5 + +variable xl equal "-32*v_dx" +variable xh equal "32*v_dx" +variable yl equal "-60*v_dx" +variable yh equal "420*v_dx" +variable zl equal "-6*v_dx" +variable zh equal "58*v_dx" + +region mybox block ${xl} ${xh} ${yl} ${yh} ${zl} ${zh} +region mybox block -48 ${xh} ${yl} ${yh} ${zl} ${zh} +region mybox block -48 48 ${yl} ${yh} ${zl} ${zh} +region mybox block -48 48 -90 ${yh} ${zl} ${zh} +region mybox block -48 48 -90 630 ${zl} ${zh} +region mybox block -48 48 -90 630 -9 ${zh} +region mybox block -48 48 -90 630 -9 87 +create_box 14 mybox +Created orthogonal box = (-48 -90 -9) to (48 630 87) + 1 by 4 by 1 MPI processor grid + +#-------------------------------------------------------------------------# +# Creating the regions and filling them with atoms assigned to surge_group +#-------------------------------------------------------------------------# +variable density equal 0.001184 + +variable sigma equal "1.2*v_dx" #"1.2*v_dx" +variable rcutlj equal "v_sigma*2^(1/6)" +variable rcutlj93 equal "v_sigma*(2/5)^(1/6)" + +#-------------------------------------------------------------------------# +# Creating the cylinder +#-------------------------------------------------------------------------# +variable c1 equal 12.5 +variable c2 equal -1.5 +variable radius equal 6.0 +variable lo equal 9.5 +variable hi equal 12.5 + +region mycylinderinside1 cylinder x ${c1} ${c2} ${radius} ${lo} ${hi} +region mycylinderinside1 cylinder x 12.5 ${c2} ${radius} ${lo} ${hi} +region mycylinderinside1 cylinder x 12.5 -1.5 ${radius} ${lo} ${hi} +region mycylinderinside1 cylinder x 12.5 -1.5 6 ${lo} ${hi} +region mycylinderinside1 cylinder x 12.5 -1.5 6 9.5 ${hi} +region mycylinderinside1 cylinder x 12.5 -1.5 6 9.5 12.5 + +variable n_nodes_Cy_1 equal "round(v_more*0.28*((2*PI*v_radius*(v_hi-v_lo))+(2*PI*(v_radius)^2)))" +create_atoms 1 random ${n_nodes_Cy_1} 1234 mycylinderinside1 units box +create_atoms 1 random 618 1234 mycylinderinside1 units box +Created 618 atoms + using box units in orthogonal box = (-48 -90 -9) to (48 630 87) + create_atoms CPU = 0.001 seconds + +variable radius_2 equal "v_radius + v_rcutlj93" +variable hi_2 equal "v_hi + 2*v_rcutlj93" +variable lo_2 equal "v_lo - v_rcutlj93" +region mycylinder1 cylinder x ${c1} ${c2} ${radius_2} ${lo_2} ${hi_2} +region mycylinder1 cylinder x 12.5 ${c2} ${radius_2} ${lo_2} ${hi_2} +region mycylinder1 cylinder x 12.5 -1.5 ${radius_2} ${lo_2} ${hi_2} +region mycylinder1 cylinder x 12.5 -1.5 7.5450735940786 ${lo_2} ${hi_2} +region mycylinder1 cylinder x 12.5 -1.5 7.5450735940786 7.9549264059214 ${hi_2} +region mycylinder1 cylinder x 12.5 -1.5 7.5450735940786 7.9549264059214 15.5901471881572 +group gcylinder1 region mycylinder1 +618 atoms in group gcylinder1 +#-------------------------------------------------------------------------# +# Creating the cylinder +#-------------------------------------------------------------------------# +variable c1 equal -9.0 +variable c2 equal -1.5 +variable radius equal 6.0 +variable lo equal 9.5 +variable hi equal 12.5 + +region mycylinderinside2 cylinder x ${c1} ${c2} ${radius} ${lo} ${hi} +region mycylinderinside2 cylinder x -9 ${c2} ${radius} ${lo} ${hi} +region mycylinderinside2 cylinder x -9 -1.5 ${radius} ${lo} ${hi} +region mycylinderinside2 cylinder x -9 -1.5 6 ${lo} ${hi} +region mycylinderinside2 cylinder x -9 -1.5 6 9.5 ${hi} +region mycylinderinside2 cylinder x -9 -1.5 6 9.5 12.5 + +variable n_nodes_Cy_2 equal "round(v_more*0.28*((2*PI*v_radius*(v_hi-v_lo))+(2*PI*(v_radius)^2)))" +create_atoms 2 random ${n_nodes_Cy_2} 1234 mycylinderinside2 units box +create_atoms 2 random 618 1234 mycylinderinside2 units box +Created 618 atoms + using box units in orthogonal box = (-48 -90 -9) to (48 630 87) + create_atoms CPU = 0.000 seconds + +variable radius_2 equal "v_radius + v_rcutlj93" +variable hi_2 equal "v_hi + 2*v_rcutlj93" +variable lo_2 equal "v_lo - v_rcutlj93" +region mycylinder2 cylinder x ${c1} ${c2} ${radius_2} ${lo_2} ${hi_2} +region mycylinder2 cylinder x -9 ${c2} ${radius_2} ${lo_2} ${hi_2} +region mycylinder2 cylinder x -9 -1.5 ${radius_2} ${lo_2} ${hi_2} +region mycylinder2 cylinder x -9 -1.5 7.5450735940786 ${lo_2} ${hi_2} +region mycylinder2 cylinder x -9 -1.5 7.5450735940786 7.9549264059214 ${hi_2} +region mycylinder2 cylinder x -9 -1.5 7.5450735940786 7.9549264059214 15.5901471881572 +group gcylinder2 region mycylinder2 +618 atoms in group gcylinder2 +#-------------------------------------------------------------------------# +# Creating the cylinder +#-------------------------------------------------------------------------# +variable c1 equal -9.0 +variable c2 equal -1.5 +variable radius equal 6.0 +variable lo equal -12.5 +variable hi equal -9.5 + +region mycylinderinside3 cylinder x ${c1} ${c2} ${radius} ${lo} ${hi} +region mycylinderinside3 cylinder x -9 ${c2} ${radius} ${lo} ${hi} +region mycylinderinside3 cylinder x -9 -1.5 ${radius} ${lo} ${hi} +region mycylinderinside3 cylinder x -9 -1.5 6 ${lo} ${hi} +region mycylinderinside3 cylinder x -9 -1.5 6 -12.5 ${hi} +region mycylinderinside3 cylinder x -9 -1.5 6 -12.5 -9.5 + +variable n_nodes_Cy_3 equal "round(v_more*0.28*((2*PI*v_radius*(v_hi-v_lo))+(2*PI*(v_radius)^2)))" +create_atoms 3 random ${n_nodes_Cy_3} 1234 mycylinderinside3 units box +create_atoms 3 random 618 1234 mycylinderinside3 units box +Created 618 atoms + using box units in orthogonal box = (-48 -90 -9) to (48 630 87) + create_atoms CPU = 0.000 seconds + +variable radius_2 equal "v_radius + v_rcutlj93" +variable hi_2 equal "v_hi + v_rcutlj93" +variable lo_2 equal "v_lo - 2*v_rcutlj93" +region mycylinder3 cylinder x ${c1} ${c2} ${radius_2} ${lo_2} ${hi_2} +region mycylinder3 cylinder x -9 ${c2} ${radius_2} ${lo_2} ${hi_2} +region mycylinder3 cylinder x -9 -1.5 ${radius_2} ${lo_2} ${hi_2} +region mycylinder3 cylinder x -9 -1.5 7.5450735940786 ${lo_2} ${hi_2} +region mycylinder3 cylinder x -9 -1.5 7.5450735940786 -15.5901471881572 ${hi_2} +region mycylinder3 cylinder x -9 -1.5 7.5450735940786 -15.5901471881572 -7.9549264059214 +group gcylinder3 region mycylinder3 +618 atoms in group gcylinder3 +#-------------------------------------------------------------------------# +# Creating the cylinder +#-------------------------------------------------------------------------# +variable c1 equal 12.0 +variable c2 equal -1.5 +variable radius equal 6.0 +variable lo equal -12.5 +variable hi equal -9.5 + +region mycylinderinside4 cylinder x ${c1} ${c2} ${radius} ${lo} ${hi} +region mycylinderinside4 cylinder x 12 ${c2} ${radius} ${lo} ${hi} +region mycylinderinside4 cylinder x 12 -1.5 ${radius} ${lo} ${hi} +region mycylinderinside4 cylinder x 12 -1.5 6 ${lo} ${hi} +region mycylinderinside4 cylinder x 12 -1.5 6 -12.5 ${hi} +region mycylinderinside4 cylinder x 12 -1.5 6 -12.5 -9.5 + +variable n_nodes_Cy_4 equal "round(v_more*0.28*((2*PI*v_radius*(v_hi-v_lo))+(2*PI*(v_radius)^2)))" +create_atoms 4 random ${n_nodes_Cy_4} 1234 mycylinderinside4 units box +create_atoms 4 random 618 1234 mycylinderinside4 units box +Created 618 atoms + using box units in orthogonal box = (-48 -90 -9) to (48 630 87) + create_atoms CPU = 0.000 seconds + +variable radius_2 equal "v_radius + v_rcutlj93" +variable hi_2 equal "v_hi + v_rcutlj93" +variable lo_2 equal "v_lo - 2*v_rcutlj93" +region mycylinder4 cylinder x ${c1} ${c2} ${radius_2} ${lo_2} ${hi_2} +region mycylinder4 cylinder x 12 ${c2} ${radius_2} ${lo_2} ${hi_2} +region mycylinder4 cylinder x 12 -1.5 ${radius_2} ${lo_2} ${hi_2} +region mycylinder4 cylinder x 12 -1.5 7.5450735940786 ${lo_2} ${hi_2} +region mycylinder4 cylinder x 12 -1.5 7.5450735940786 -15.5901471881572 ${hi_2} +region mycylinder4 cylinder x 12 -1.5 7.5450735940786 -15.5901471881572 -7.9549264059214 +group gcylinder4 region mycylinder4 +618 atoms in group gcylinder4 + + +#-------------------------------------------------------------------------# +# Creating the prism +#-------------------------------------------------------------------------# +variable xlo1 equal -5.0 +variable xhi1 equal 5.0 +variable ylo1 equal -15.0 +variable yhi1 equal 15.0 +variable zlo1 equal -6.0 +variable zhi1 equal 6.0 + +region myprisminside1 block ${xlo1} ${xhi1} ${ylo1} ${yhi1} ${zlo1} ${zhi1} +region myprisminside1 block -5 ${xhi1} ${ylo1} ${yhi1} ${zlo1} ${zhi1} +region myprisminside1 block -5 5 ${ylo1} ${yhi1} ${zlo1} ${zhi1} +region myprisminside1 block -5 5 -15 ${yhi1} ${zlo1} ${zhi1} +region myprisminside1 block -5 5 -15 15 ${zlo1} ${zhi1} +region myprisminside1 block -5 5 -15 15 -6 ${zhi1} +region myprisminside1 block -5 5 -15 15 -6 6 +variable n_nodes_P_1 equal "(round(v_more*3.4*(6*(10.0)^2)/(PI*v_dx^2)))" +create_atoms 5 random ${n_nodes_P_1} 1234 myprisminside1 units box +create_atoms 5 random 1876 1234 myprisminside1 units box +Created 1876 atoms + using box units in orthogonal box = (-48 -90 -9) to (48 630 87) + create_atoms CPU = 0.000 seconds + +variable xlo1_2 equal "v_xlo1 - v_rcutlj93/2" +variable xhi1_2 equal "v_xhi1 + v_rcutlj93/2" +variable ylo1_2 equal "v_ylo1 - v_rcutlj93/2" +variable yhi1_2 equal "v_yhi1 + v_rcutlj93/2" +variable zlo1_2 equal "v_zlo1 - v_rcutlj93/2" +variable zhi1_2 equal "v_zhi1 + v_rcutlj93/2" + +region myprism1 block ${xlo1_2} ${xhi1_2} ${ylo1_2} ${yhi1_2} ${zlo1_2} ${zhi1_2} +region myprism1 block -5.7725367970393 ${xhi1_2} ${ylo1_2} ${yhi1_2} ${zlo1_2} ${zhi1_2} +region myprism1 block -5.7725367970393 5.7725367970393 ${ylo1_2} ${yhi1_2} ${zlo1_2} ${zhi1_2} +region myprism1 block -5.7725367970393 5.7725367970393 -15.7725367970393 ${yhi1_2} ${zlo1_2} ${zhi1_2} +region myprism1 block -5.7725367970393 5.7725367970393 -15.7725367970393 15.7725367970393 ${zlo1_2} ${zhi1_2} +region myprism1 block -5.7725367970393 5.7725367970393 -15.7725367970393 15.7725367970393 -6.7725367970393 ${zhi1_2} +region myprism1 block -5.7725367970393 5.7725367970393 -15.7725367970393 15.7725367970393 -6.7725367970393 6.7725367970393 +group gprism1 region myprism1 +1876 atoms in group gprism1 + +#-------------------------------------------------------------------------# +# Creating the rear wing +#-------------------------------------------------------------------------# +variable xlo2 equal -10.0 +variable xhi2 equal 10.0 +variable ylo2 equal 14.0 +variable yhi2 equal 22.0 +variable zlo2 equal 10.0 +variable zhi2 equal 12.0 + +region myprisminside2 block ${xlo2} ${xhi2} ${ylo2} ${yhi2} ${zlo2} ${zhi2} +region myprisminside2 block -10 ${xhi2} ${ylo2} ${yhi2} ${zlo2} ${zhi2} +region myprisminside2 block -10 10 ${ylo2} ${yhi2} ${zlo2} ${zhi2} +region myprisminside2 block -10 10 14 ${yhi2} ${zlo2} ${zhi2} +region myprisminside2 block -10 10 14 22 ${zlo2} ${zhi2} +region myprisminside2 block -10 10 14 22 10 ${zhi2} +region myprisminside2 block -10 10 14 22 10 12 +variable n_nodes_P_2 equal "(round(v_more*0.93*(6*(7.0)^2)/(PI*v_dx^2)))" +create_atoms 6 random ${n_nodes_P_2} 1234 myprisminside2 units box +create_atoms 6 random 251 1234 myprisminside2 units box +Created 251 atoms + using box units in orthogonal box = (-48 -90 -9) to (48 630 87) + create_atoms CPU = 0.000 seconds + +variable xlo2_2 equal "v_xlo2 - v_rcutlj93/2" +variable xhi2_2 equal "v_xhi2 + v_rcutlj93/2" +variable ylo2_2 equal "v_ylo2 - v_rcutlj93/2" +variable yhi2_2 equal "v_yhi2 + v_rcutlj93/2" +variable zlo2_2 equal "v_zlo2 - v_rcutlj93/2" +variable zhi2_2 equal "v_zhi2 + v_rcutlj93/2" + +region myprism2 block ${xlo2_2} ${xhi2_2} ${ylo2_2} ${yhi2_2} ${zlo2_2} ${zhi2_2} +region myprism2 block -10.7725367970393 ${xhi2_2} ${ylo2_2} ${yhi2_2} ${zlo2_2} ${zhi2_2} +region myprism2 block -10.7725367970393 10.7725367970393 ${ylo2_2} ${yhi2_2} ${zlo2_2} ${zhi2_2} +region myprism2 block -10.7725367970393 10.7725367970393 13.2274632029607 ${yhi2_2} ${zlo2_2} ${zhi2_2} +region myprism2 block -10.7725367970393 10.7725367970393 13.2274632029607 22.7725367970393 ${zlo2_2} ${zhi2_2} +region myprism2 block -10.7725367970393 10.7725367970393 13.2274632029607 22.7725367970393 9.2274632029607 ${zhi2_2} +region myprism2 block -10.7725367970393 10.7725367970393 13.2274632029607 22.7725367970393 9.2274632029607 12.7725367970393 +group gprism2 region myprism2 +251 atoms in group gprism2 + +#-------------------------------------------------------------------------# +# Creating the rear wing stand +#-------------------------------------------------------------------------# +variable xlo3 equal -2.0 +variable xhi3 equal 2.0 +variable ylo3 equal 17.0 +variable yhi3 equal 19.0 +variable zlo3 equal -2.0 +variable zhi3 equal 7.0 + +region myprisminside3 block ${xlo3} ${xhi3} ${ylo3} ${yhi3} ${zlo3} ${zhi3} +region myprisminside3 block -2 ${xhi3} ${ylo3} ${yhi3} ${zlo3} ${zhi3} +region myprisminside3 block -2 2 ${ylo3} ${yhi3} ${zlo3} ${zhi3} +region myprisminside3 block -2 2 17 ${yhi3} ${zlo3} ${zhi3} +region myprisminside3 block -2 2 17 19 ${zlo3} ${zhi3} +region myprisminside3 block -2 2 17 19 -2 ${zhi3} +region myprisminside3 block -2 2 17 19 -2 7 +variable n_nodes_P_3 equal "(round(v_more*0.32*(6*(6.0)^2)/(PI*v_dx^2)))" +create_atoms 7 random ${n_nodes_P_3} 1234 myprisminside3 units box +create_atoms 7 random 64 1234 myprisminside3 units box +Created 64 atoms + using box units in orthogonal box = (-48 -90 -9) to (48 630 87) + create_atoms CPU = 0.000 seconds + +variable xlo3_2 equal "v_xlo3 - v_rcutlj93/2" +variable xhi3_2 equal "v_xhi3 + v_rcutlj93/2" +variable ylo3_2 equal "v_ylo3 - v_rcutlj93/2" +variable yhi3_2 equal "v_yhi3 + v_rcutlj93/2" +variable zlo3_2 equal "v_zlo3 - v_rcutlj93/2" +variable zhi3_2 equal "v_zhi3 + v_rcutlj93/2" + +region myprism3 block ${xlo3_2} ${xhi3_2} ${ylo3_2} ${yhi3_2} ${zlo3_2} ${zhi3_2} +region myprism3 block -2.7725367970393 ${xhi3_2} ${ylo3_2} ${yhi3_2} ${zlo3_2} ${zhi3_2} +region myprism3 block -2.7725367970393 2.7725367970393 ${ylo3_2} ${yhi3_2} ${zlo3_2} ${zhi3_2} +region myprism3 block -2.7725367970393 2.7725367970393 16.2274632029607 ${yhi3_2} ${zlo3_2} ${zhi3_2} +region myprism3 block -2.7725367970393 2.7725367970393 16.2274632029607 19.7725367970393 ${zlo3_2} ${zhi3_2} +region myprism3 block -2.7725367970393 2.7725367970393 16.2274632029607 19.7725367970393 -2.7725367970393 ${zhi3_2} +region myprism3 block -2.7725367970393 2.7725367970393 16.2274632029607 19.7725367970393 -2.7725367970393 7.7725367970393 +group gprism3 region myprism3 +64 atoms in group gprism3 + +#-------------------------------------------------------------------------# +# Creating the front wing +#-------------------------------------------------------------------------# +variable xlo4 equal -10.0 +variable xhi4 equal 10.0 +variable ylo4 equal -26.5 +variable yhi4 equal -22.0 +variable zlo4 equal -5.0 +variable zhi4 equal -3.0 + +region myprisminside4 block ${xlo4} ${xhi4} ${ylo4} ${yhi4} ${zlo4} ${zhi4} +region myprisminside4 block -10 ${xhi4} ${ylo4} ${yhi4} ${zlo4} ${zhi4} +region myprisminside4 block -10 10 ${ylo4} ${yhi4} ${zlo4} ${zhi4} +region myprisminside4 block -10 10 -26.5 ${yhi4} ${zlo4} ${zhi4} +region myprisminside4 block -10 10 -26.5 -22 ${zlo4} ${zhi4} +region myprisminside4 block -10 10 -26.5 -22 -5 ${zhi4} +region myprisminside4 block -10 10 -26.5 -22 -5 -3 +variable n_nodes_P_4 equal "(round(v_more*1.47*(6*(4.0)^2)/(PI*v_dx^2)))" +create_atoms 8 random ${n_nodes_P_4} 1234 myprisminside4 units box +create_atoms 8 random 130 1234 myprisminside4 units box +Created 130 atoms + using box units in orthogonal box = (-48 -90 -9) to (48 630 87) + create_atoms CPU = 0.000 seconds + +variable xlo4_2 equal "v_xlo4 - v_rcutlj93/2" +variable xhi4_2 equal "v_xhi4 + v_rcutlj93/2" +variable ylo4_2 equal "v_ylo4 - v_rcutlj93/2" +variable yhi4_2 equal "v_yhi4 + v_rcutlj93/2" +variable zlo4_2 equal "v_zlo4 - v_rcutlj93/2" +variable zhi4_2 equal "v_zhi4 + v_rcutlj93/2" + +region myprism4 block ${xlo4_2} ${xhi4_2} ${ylo4_2} ${yhi4_2} ${zlo4_2} ${zhi4_2} +region myprism4 block -10.7725367970393 ${xhi4_2} ${ylo4_2} ${yhi4_2} ${zlo4_2} ${zhi4_2} +region myprism4 block -10.7725367970393 10.7725367970393 ${ylo4_2} ${yhi4_2} ${zlo4_2} ${zhi4_2} +region myprism4 block -10.7725367970393 10.7725367970393 -27.2725367970393 ${yhi4_2} ${zlo4_2} ${zhi4_2} +region myprism4 block -10.7725367970393 10.7725367970393 -27.2725367970393 -21.2274632029607 ${zlo4_2} ${zhi4_2} +region myprism4 block -10.7725367970393 10.7725367970393 -27.2725367970393 -21.2274632029607 -5.7725367970393 ${zhi4_2} +region myprism4 block -10.7725367970393 10.7725367970393 -27.2725367970393 -21.2274632029607 -5.7725367970393 -2.2274632029607 +group gprism4 region myprism4 +130 atoms in group gprism4 + +#-------------------------------------------------------------------------# +# Creating the front wing stand +#-------------------------------------------------------------------------# +variable xlo5 equal -4.0 +variable xhi5 equal 4.0 +variable ylo5 equal -20.0 +variable yhi5 equal -18.0 +variable zlo5 equal -5.0 +variable zhi5 equal 3.0 + +region myprisminside5 block ${xlo5} ${xhi5} ${ylo5} ${yhi5} ${zlo5} ${zhi5} +region myprisminside5 block -4 ${xhi5} ${ylo5} ${yhi5} ${zlo5} ${zhi5} +region myprisminside5 block -4 4 ${ylo5} ${yhi5} ${zlo5} ${zhi5} +region myprisminside5 block -4 4 -20 ${yhi5} ${zlo5} ${zhi5} +region myprisminside5 block -4 4 -20 -18 ${zlo5} ${zhi5} +region myprisminside5 block -4 4 -20 -18 -5 ${zhi5} +region myprisminside5 block -4 4 -20 -18 -5 3 +variable n_nodes_P_5 equal "(round(v_more*2.15*(6*(3.0)^2)/(PI*v_dx^2)))" +create_atoms 9 random ${n_nodes_P_5} 1234 myprisminside5 units box +create_atoms 9 random 107 1234 myprisminside5 units box +Created 107 atoms + using box units in orthogonal box = (-48 -90 -9) to (48 630 87) + create_atoms CPU = 0.000 seconds + +variable xlo5_2 equal "v_xlo5 - v_rcutlj93/2" +variable xhi5_2 equal "v_xhi5 + v_rcutlj93/2" +variable ylo5_2 equal "v_ylo5 - v_rcutlj93/2" +variable yhi5_2 equal "v_yhi5 + v_rcutlj93/2" +variable zlo5_2 equal "v_zlo5 - v_rcutlj93/2" +variable zhi5_2 equal "v_zhi5 + v_rcutlj93/2" + +region myprism5 block ${xlo5_2} ${xhi5_2} ${ylo5_2} ${yhi5_2} ${zlo5_2} ${zhi5_2} +region myprism5 block -4.7725367970393 ${xhi5_2} ${ylo5_2} ${yhi5_2} ${zlo5_2} ${zhi5_2} +region myprism5 block -4.7725367970393 4.7725367970393 ${ylo5_2} ${yhi5_2} ${zlo5_2} ${zhi5_2} +region myprism5 block -4.7725367970393 4.7725367970393 -20.7725367970393 ${yhi5_2} ${zlo5_2} ${zhi5_2} +region myprism5 block -4.7725367970393 4.7725367970393 -20.7725367970393 -17.2274632029607 ${zlo5_2} ${zhi5_2} +region myprism5 block -4.7725367970393 4.7725367970393 -20.7725367970393 -17.2274632029607 -5.7725367970393 ${zhi5_2} +region myprism5 block -4.7725367970393 4.7725367970393 -20.7725367970393 -17.2274632029607 -5.7725367970393 3.7725367970393 +group gprism5 region myprism5 +107 atoms in group gprism5 + +#-------------------------------------------------------------------------# +# Creating the driver +#-------------------------------------------------------------------------# +variable radius2 equal 1.0 +variable xloc equal 0.0 +variable yloc equal 3.0 +variable zloc equal 9.5 + +region mysphereinside2 sphere ${xloc} ${yloc} ${zloc} ${radius2} +region mysphereinside2 sphere 0 ${yloc} ${zloc} ${radius2} +region mysphereinside2 sphere 0 3 ${zloc} ${radius2} +region mysphereinside2 sphere 0 3 9.5 ${radius2} +region mysphereinside2 sphere 0 3 9.5 1 + +variable n_nodes_S_2 equal "(round(v_more*2.0*(2*v_radius2^2/v_dx^2)))" +create_atoms 10 random ${n_nodes_S_2} 1234 mysphereinside2 units box +create_atoms 10 random 12 1234 mysphereinside2 units box +Created 12 atoms + using box units in orthogonal box = (-48 -90 -9) to (48 630 87) + create_atoms CPU = 0.000 seconds +variable radius2_2 equal "v_radius2 + v_rcutlj93" +region mysphere2 sphere ${xloc} ${yloc} ${zloc} ${radius2_2} +region mysphere2 sphere 0 ${yloc} ${zloc} ${radius2_2} +region mysphere2 sphere 0 3 ${zloc} ${radius2_2} +region mysphere2 sphere 0 3 9.5 ${radius2_2} +region mysphere2 sphere 0 3 9.5 2.5450735940786 +group gball2 region mysphere2 +12 atoms in group gball2 + +#-------------------------------------------------------------------------# +# Creating the rear wing side +#-------------------------------------------------------------------------# +variable xlo5 equal 12.0 +variable xhi5 equal 14.25 +variable ylo5 equal 14.0 +variable yhi5 equal 22.0 +variable zlo5 equal 10.0 +variable zhi5 equal 14.0 + +region myprisminside6 block ${xlo5} ${xhi5} ${ylo5} ${yhi5} ${zlo5} ${zhi5} +region myprisminside6 block 12 ${xhi5} ${ylo5} ${yhi5} ${zlo5} ${zhi5} +region myprisminside6 block 12 14.25 ${ylo5} ${yhi5} ${zlo5} ${zhi5} +region myprisminside6 block 12 14.25 14 ${yhi5} ${zlo5} ${zhi5} +region myprisminside6 block 12 14.25 14 22 ${zlo5} ${zhi5} +region myprisminside6 block 12 14.25 14 22 10 ${zhi5} +region myprisminside6 block 12 14.25 14 22 10 14 +variable n_nodes_P_6 equal "(round(v_more*1.0*(6*(3.0)^2)/(PI*v_dx^2)))" +create_atoms 11 random ${n_nodes_P_6} 1234 myprisminside6 units box +create_atoms 11 random 50 1234 myprisminside6 units box +Created 50 atoms + using box units in orthogonal box = (-48 -90 -9) to (48 630 87) + create_atoms CPU = 0.000 seconds + +variable xlo5_2 equal "v_xlo5 - v_rcutlj93/2" +variable xhi5_2 equal "v_xhi5 + v_rcutlj93/2" +variable ylo5_2 equal "v_ylo5 - v_rcutlj93/2" +variable yhi5_2 equal "v_yhi5 + v_rcutlj93/2" +variable zlo5_2 equal "v_zlo5 - v_rcutlj93/2" +variable zhi5_2 equal "v_zhi5 + v_rcutlj93/2" + +region myprism6 block ${xlo5_2} ${xhi5_2} ${ylo5_2} ${yhi5_2} ${zlo5_2} ${zhi5_2} +region myprism6 block 11.2274632029607 ${xhi5_2} ${ylo5_2} ${yhi5_2} ${zlo5_2} ${zhi5_2} +region myprism6 block 11.2274632029607 15.0225367970393 ${ylo5_2} ${yhi5_2} ${zlo5_2} ${zhi5_2} +region myprism6 block 11.2274632029607 15.0225367970393 13.2274632029607 ${yhi5_2} ${zlo5_2} ${zhi5_2} +region myprism6 block 11.2274632029607 15.0225367970393 13.2274632029607 22.7725367970393 ${zlo5_2} ${zhi5_2} +region myprism6 block 11.2274632029607 15.0225367970393 13.2274632029607 22.7725367970393 9.2274632029607 ${zhi5_2} +region myprism6 block 11.2274632029607 15.0225367970393 13.2274632029607 22.7725367970393 9.2274632029607 14.7725367970393 +group gprism6 region myprism6 +50 atoms in group gprism6 + +#-------------------------------------------------------------------------# +# Creating the rear wing side +#-------------------------------------------------------------------------# +variable xlo5 equal -14.25 +variable xhi5 equal -12.0 +variable ylo5 equal 14.0 +variable yhi5 equal 22.0 +variable zlo5 equal 10.0 +variable zhi5 equal 14.0 + +region myprisminside7 block ${xlo5} ${xhi5} ${ylo5} ${yhi5} ${zlo5} ${zhi5} +region myprisminside7 block -14.25 ${xhi5} ${ylo5} ${yhi5} ${zlo5} ${zhi5} +region myprisminside7 block -14.25 -12 ${ylo5} ${yhi5} ${zlo5} ${zhi5} +region myprisminside7 block -14.25 -12 14 ${yhi5} ${zlo5} ${zhi5} +region myprisminside7 block -14.25 -12 14 22 ${zlo5} ${zhi5} +region myprisminside7 block -14.25 -12 14 22 10 ${zhi5} +region myprisminside7 block -14.25 -12 14 22 10 14 +variable n_nodes_P_7 equal "(round(v_more*1.0*(6*(3.0)^2)/(PI*v_dx^2)))" +create_atoms 12 random ${n_nodes_P_7} 1234 myprisminside7 units box +create_atoms 12 random 50 1234 myprisminside7 units box +Created 50 atoms + using box units in orthogonal box = (-48 -90 -9) to (48 630 87) + create_atoms CPU = 0.000 seconds + +variable xlo5_2 equal "v_xlo5 - v_rcutlj93/2" +variable xhi5_2 equal "v_xhi5 + v_rcutlj93/2" +variable ylo5_2 equal "v_ylo5 - v_rcutlj93/2" +variable yhi5_2 equal "v_yhi5 + v_rcutlj93/2" +variable zlo5_2 equal "v_zlo5 - v_rcutlj93/2" +variable zhi5_2 equal "v_zhi5 + v_rcutlj93/2" + +region myprism7 block ${xlo5_2} ${xhi5_2} ${ylo5_2} ${yhi5_2} ${zlo5_2} ${zhi5_2} +region myprism7 block -15.0225367970393 ${xhi5_2} ${ylo5_2} ${yhi5_2} ${zlo5_2} ${zhi5_2} +region myprism7 block -15.0225367970393 -11.2274632029607 ${ylo5_2} ${yhi5_2} ${zlo5_2} ${zhi5_2} +region myprism7 block -15.0225367970393 -11.2274632029607 13.2274632029607 ${yhi5_2} ${zlo5_2} ${zhi5_2} +region myprism7 block -15.0225367970393 -11.2274632029607 13.2274632029607 22.7725367970393 ${zlo5_2} ${zhi5_2} +region myprism7 block -15.0225367970393 -11.2274632029607 13.2274632029607 22.7725367970393 9.2274632029607 ${zhi5_2} +region myprism7 block -15.0225367970393 -11.2274632029607 13.2274632029607 22.7725367970393 9.2274632029607 14.7725367970393 +group gprism7 region myprism7 +50 atoms in group gprism7 + +#-------------------------------------------------------------------------# +# Creating the front wing side +#-------------------------------------------------------------------------# +variable xlo5 equal 12.0 +variable xhi5 equal 14.25 +variable ylo5 equal -26.0 +variable yhi5 equal -20.0 +variable zlo5 equal -5.0 +variable zhi5 equal -1.0 + +region myprisminside8 block ${xlo5} ${xhi5} ${ylo5} ${yhi5} ${zlo5} ${zhi5} +region myprisminside8 block 12 ${xhi5} ${ylo5} ${yhi5} ${zlo5} ${zhi5} +region myprisminside8 block 12 14.25 ${ylo5} ${yhi5} ${zlo5} ${zhi5} +region myprisminside8 block 12 14.25 -26 ${yhi5} ${zlo5} ${zhi5} +region myprisminside8 block 12 14.25 -26 -20 ${zlo5} ${zhi5} +region myprisminside8 block 12 14.25 -26 -20 -5 ${zhi5} +region myprisminside8 block 12 14.25 -26 -20 -5 -1 +variable n_nodes_P_8 equal "(round(v_more*1.8*(6*(2.0)^2)/(PI*v_dx^2)))" +create_atoms 11 random ${n_nodes_P_8} 1234 myprisminside8 units box +create_atoms 11 random 40 1234 myprisminside8 units box +Created 40 atoms + using box units in orthogonal box = (-48 -90 -9) to (48 630 87) + create_atoms CPU = 0.000 seconds + +variable xlo5_2 equal "v_xlo5 - v_rcutlj93/2" +variable xhi5_2 equal "v_xhi5 + v_rcutlj93/2" +variable ylo5_2 equal "v_ylo5 - v_rcutlj93/2" +variable yhi5_2 equal "v_yhi5 + v_rcutlj93/2" +variable zlo5_2 equal "v_zlo5 - v_rcutlj93/2" +variable zhi5_2 equal "v_zhi5 + v_rcutlj93/2" + +region myprism8 block ${xlo5_2} ${xhi5_2} ${ylo5_2} ${yhi5_2} ${zlo5_2} ${zhi5_2} +region myprism8 block 11.2274632029607 ${xhi5_2} ${ylo5_2} ${yhi5_2} ${zlo5_2} ${zhi5_2} +region myprism8 block 11.2274632029607 15.0225367970393 ${ylo5_2} ${yhi5_2} ${zlo5_2} ${zhi5_2} +region myprism8 block 11.2274632029607 15.0225367970393 -26.7725367970393 ${yhi5_2} ${zlo5_2} ${zhi5_2} +region myprism8 block 11.2274632029607 15.0225367970393 -26.7725367970393 -19.2274632029607 ${zlo5_2} ${zhi5_2} +region myprism8 block 11.2274632029607 15.0225367970393 -26.7725367970393 -19.2274632029607 -5.7725367970393 ${zhi5_2} +region myprism8 block 11.2274632029607 15.0225367970393 -26.7725367970393 -19.2274632029607 -5.7725367970393 -0.2274632029607 +group gprism8 region myprism8 +40 atoms in group gprism8 + +#-------------------------------------------------------------------------# +# Creating the front wing side +#-------------------------------------------------------------------------# +variable xlo5 equal -14.25 +variable xhi5 equal -12.0 +variable ylo5 equal -26.0 +variable yhi5 equal -20.0 +variable zlo5 equal -5.0 +variable zhi5 equal -1.0 + +region myprisminside9 block ${xlo5} ${xhi5} ${ylo5} ${yhi5} ${zlo5} ${zhi5} +region myprisminside9 block -14.25 ${xhi5} ${ylo5} ${yhi5} ${zlo5} ${zhi5} +region myprisminside9 block -14.25 -12 ${ylo5} ${yhi5} ${zlo5} ${zhi5} +region myprisminside9 block -14.25 -12 -26 ${yhi5} ${zlo5} ${zhi5} +region myprisminside9 block -14.25 -12 -26 -20 ${zlo5} ${zhi5} +region myprisminside9 block -14.25 -12 -26 -20 -5 ${zhi5} +region myprisminside9 block -14.25 -12 -26 -20 -5 -1 +variable n_nodes_P_9 equal "(round(v_more*1.8*(6*(2.0)^2)/(PI*v_dx^2)))" +create_atoms 12 random ${n_nodes_P_9} 1234 myprisminside9 units box +create_atoms 12 random 40 1234 myprisminside9 units box +Created 40 atoms + using box units in orthogonal box = (-48 -90 -9) to (48 630 87) + create_atoms CPU = 0.000 seconds + +variable xlo5_2 equal "v_xlo5 - v_rcutlj93/2" +variable xhi5_2 equal "v_xhi5 + v_rcutlj93/2" +variable ylo5_2 equal "v_ylo5 - v_rcutlj93/2" +variable yhi5_2 equal "v_yhi5 + v_rcutlj93/2" +variable zlo5_2 equal "v_zlo5 - v_rcutlj93/2" +variable zhi5_2 equal "v_zhi5 + v_rcutlj93/2" + +region myprism9 block ${xlo5_2} ${xhi5_2} ${ylo5_2} ${yhi5_2} ${zlo5_2} ${zhi5_2} +region myprism9 block -15.0225367970393 ${xhi5_2} ${ylo5_2} ${yhi5_2} ${zlo5_2} ${zhi5_2} +region myprism9 block -15.0225367970393 -11.2274632029607 ${ylo5_2} ${yhi5_2} ${zlo5_2} ${zhi5_2} +region myprism9 block -15.0225367970393 -11.2274632029607 -26.7725367970393 ${yhi5_2} ${zlo5_2} ${zhi5_2} +region myprism9 block -15.0225367970393 -11.2274632029607 -26.7725367970393 -19.2274632029607 ${zlo5_2} ${zhi5_2} +region myprism9 block -15.0225367970393 -11.2274632029607 -26.7725367970393 -19.2274632029607 -5.7725367970393 ${zhi5_2} +region myprism9 block -15.0225367970393 -11.2274632029607 -26.7725367970393 -19.2274632029607 -5.7725367970393 -0.2274632029607 +group gprism9 region myprism9 +40 atoms in group gprism9 + +#------------------------------------------------------------------------# +# creating the union between the regions +#------------------------------------------------------------------------# + +group wheels union gcylinder1 gcylinder2 gcylinder3 gcylinder4 +2472 atoms in group wheels +group not_wheels union gprism1 gprism2 gprism3 gprism4 gprism5 gball2 gprism6 gprism7 gprism8 gprism9 +2620 atoms in group not_wheels + +group aero_group union gprism2 gprism3 gprism4 gprism5 gball2 gprism6 gprism7 gprism8 gprism9 +744 atoms in group aero_group +region aero union 9 myprism2 myprism3 myprism4 myprism5 mysphere2 myprism6 myprism7 myprism8 myprism9 +group chassis_group union gcylinder1 gcylinder2 gcylinder3 gcylinder4 gprism1 +4348 atoms in group chassis_group +region chassis union 5 mycylinder1 mycylinder2 mycylinder3 mycylinder4 myprism1 + +group surge_group union aero_group chassis_group +5092 atoms in group surge_group +region surge union 2 aero chassis + +#------------------------------------------------------------------------# +# Soft Potential +#------------------------------------------------------------------------# +variable softlength equal "0.5*v_rcutlj" +pair_style soft ${softlength} +pair_style soft 1.01021584347843 +pair_coeff * * 0.0 +variable prefactor equal ramp(0,4.14e-8) +fix 1 all adapt 1 pair soft a * * v_prefactor + +#------------------------------------------------------------------------# +# Run parameters and set up dump +#------------------------------------------------------------------------# +timestep 0.2 +mass * 1.0e-6 + +variable nbin equal "v_rcutlj / (4/3)" +neighbor ${nbin} bin +neighbor 1.51532376521765 bin +neigh_modify delay 0 every 1 check yes +#variable commcutoff equal "v_dx*2" +#comm_modify cutoff ${commcutoff} + +#dump mydump all atom 10000 out.lammpstrj +thermo 5000 + +#------------------------------------------------------------------------# +# Computes initial interaction +#------------------------------------------------------------------------# +variable epsilon equal 10.0e-10 +variable cutofflj93 equal 7.0 + +fix wall surge_group wall/region surge lj93 ${epsilon} ${sigma} ${cutofflj93} +fix wall surge_group wall/region surge lj93 1e-09 ${sigma} ${cutofflj93} +fix wall surge_group wall/region surge lj93 1e-09 1.8 ${cutofflj93} +fix wall surge_group wall/region surge lj93 1e-09 1.8 7 + +fix 3 all langevin 31000000.0 50000.0 100.0 5678 + +fix 2 all nve + +#restart 100000 ParticleRestart + +run 100000 + generated 0 of 91 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.5255396 + ghost atom cutoff = 2.5255396 + binsize = 1.2627698, bins = 77 571 77 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair soft, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.245 | 5.007 | 7.291 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 0 0 0 0 + 5000 29877588 4.6948567e-06 0 3.6195804e-05 3.987621e-12 + 10000 27827776 7.2619763e-06 0 3.6601737e-05 4.407525e-12 + 15000 26336751 8.3045873e-06 0 3.6072311e-05 4.7591238e-12 + 20000 25052655 8.3618019e-06 0 3.477566e-05 5.0138704e-12 + 25000 23854604 8.149944e-06 0 3.3300657e-05 5.1772301e-12 + 30000 21629039 8.0369285e-06 0 3.0841153e-05 5.3056994e-12 + 35000 20550367 7.0527369e-06 0 2.8719681e-05 5.253199e-12 + 40000 18310227 6.4085866e-06 0 2.5713675e-05 5.1263402e-12 + 45000 16963286 5.9460113e-06 0 2.3830975e-05 5.0913287e-12 + 50000 15639408 5.1326227e-06 0 2.1621777e-05 4.8649712e-12 + 55000 14004560 4.550004e-06 0 1.9315483e-05 4.6920784e-12 + 60000 12777371 3.941146e-06 0 1.7412759e-05 4.4574594e-12 + 65000 10919170 3.3361501e-06 0 1.4848599e-05 4.1051819e-12 + 70000 9469421.4 2.7031575e-06 0 1.2687087e-05 3.7302586e-12 + 75000 7926062.4 2.054775e-06 0 1.0411489e-05 3.3099123e-12 + 80000 6314071.7 1.5118865e-06 0 8.169025e-06 2.8050899e-12 + 85000 4847441.7 1.0803078e-06 0 6.1911288e-06 2.3005982e-12 + 90000 3260324.1 6.858841e-07 0 4.1233536e-06 1.7789287e-12 + 95000 1724645.4 3.1351302e-07 0 2.1318647e-06 1.1211538e-12 + 100000 218390.81 4.4631827e-08 0 2.7488861e-07 3.8685559e-13 +Loop time of 647.752 on 4 procs for 100000 steps with 5092 atoms + +100.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.036284 | 19.922 | 79.572 | 771.6 | 3.08 +Neigh | 10.175 | 17.392 | 38.739 | 295.5 | 2.69 +Comm | 0.97616 | 1.0979 | 1.2312 | 8.6 | 0.17 +Output | 0.0043794 | 0.098646 | 0.13021 | 17.3 | 0.02 +Modify | 1.2262 | 132.11 | 524.58 |1971.4 | 20.39 +Other | | 477.1 | | | 73.66 + +Nlocal: 1273 ave 5092 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 19856 ave 79424 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 79424 +Ave neighs/atom = 15.5978 +Neighbor list builds = 4946 +Dangerous builds = 0 + +unfix 1 +unfix 2 +unfix 3 +unfix wall + +#------------------------------------------------------------------------# +# Phase 2 : annealing +#------------------------------------------------------------------------# + + +#------------------------------------------------------------------------# +# Soft Potential +#------------------------------------------------------------------------# +variable softlength equal "0.475*v_rcutlj" +pair_style soft ${softlength} +pair_style soft 0.959705051304513 +pair_coeff * * 4.14e-8 + +#------------------------------------------------------------------------# +# Computes initial interaction +#------------------------------------------------------------------------# +variable epsilon equal 20.0e-10 +variable cutofflj93 equal 7.0 + +fix wall surge_group wall/region surge lj93 ${epsilon} ${sigma} ${cutofflj93} +fix wall surge_group wall/region surge lj93 2e-09 ${sigma} ${cutofflj93} +fix wall surge_group wall/region surge lj93 2e-09 1.8 ${cutofflj93} +fix wall surge_group wall/region surge lj93 2e-09 1.8 7 + +fix 3 all langevin 100000.0 5000.0 100.0 5678 + +fix 2 all nve + +run 200000 + generated 0 of 91 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 4.418 | 5.179 | 7.463 Mbytes +Step Temp E_pair E_mol TotEng Press + 100000 218390.81 0 0 2.3025679e-07 2.3133759e-14 + 105000 103860.18 6.708614e-08 0 1.7658943e-07 6.9220989e-13 + 110000 97287.339 7.0116647e-08 0 1.7268996e-07 7.4104867e-13 + 115000 92211.102 6.7456604e-08 0 1.6467788e-07 7.2196879e-13 + 120000 91577.119 6.8360083e-08 0 1.6491292e-07 7.3664397e-13 + 125000 89670.176 6.7876707e-08 0 1.6241899e-07 7.29547e-13 + 130000 87135.819 6.6698539e-08 0 1.5856877e-07 7.296178e-13 + 135000 84795.008 6.3054439e-08 0 1.5245667e-07 7.1371044e-13 + 140000 81222.266 6.4732255e-08 0 1.5036763e-07 7.2429578e-13 + 145000 78548.301 6.3633278e-08 0 1.464494e-07 7.1795316e-13 + 150000 76597.034 6.3093645e-08 0 1.4385248e-07 7.1457515e-13 + 155000 73820.896 6.0685032e-08 0 1.3851689e-07 7.1093329e-13 + 160000 71360.569 6.2615029e-08 0 1.3785288e-07 7.2019292e-13 + 165000 67879.165 5.9691015e-08 0 1.3125831e-07 7.0403501e-13 + 170000 66641.482 5.9273104e-08 0 1.2953546e-07 7.0719355e-13 + 175000 65623.831 6.011737e-08 0 1.2930679e-07 7.1498836e-13 + 180000 63627.376 5.8380162e-08 0 1.2546465e-07 7.0457247e-13 + 185000 60865.93 5.8039489e-08 0 1.2221249e-07 7.1190327e-13 + 190000 57329.276 5.8432616e-08 0 1.188768e-07 7.1940596e-13 + 195000 54829.503 5.6354458e-08 0 1.1416305e-07 7.0364147e-13 + 200000 52720.064 5.4124289e-08 0 1.0970883e-07 6.935829e-13 + 205000 50368.95 5.4872306e-08 0 1.0797799e-07 7.0426031e-13 + 210000 47452.093 5.3729225e-08 0 1.0375956e-07 6.994635e-13 + 215000 45119.016 5.4481066e-08 0 1.0205156e-07 7.1418206e-13 + 220000 43023.929 5.2752651e-08 0 9.8114229e-08 6.9834508e-13 + 225000 40153.742 5.1097395e-08 0 9.3432837e-08 6.9738856e-13 + 230000 39369.117 5.0504151e-08 0 9.2012337e-08 6.894872e-13 + 235000 36113.296 4.9984145e-08 0 8.8059609e-08 6.9525606e-13 + 240000 33557.343 4.74199e-08 0 8.2800537e-08 6.782253e-13 + 245000 31543.784 4.6897571e-08 0 8.0155245e-08 6.7496202e-13 + 250000 29448.798 4.5972171e-08 0 7.702103e-08 6.6988749e-13 + 255000 26258.805 4.522174e-08 0 7.2907283e-08 6.7773348e-13 + 260000 24024.155 4.4693255e-08 0 7.002273e-08 6.7584518e-13 + 265000 22118.293 4.3984189e-08 0 6.730425e-08 6.7927214e-13 + 270000 20024.409 4.2544987e-08 0 6.3657396e-08 6.8136681e-13 + 275000 17107.549 4.1072236e-08 0 5.9109301e-08 6.666371e-13 + 280000 14749.603 4.0000425e-08 0 5.5551428e-08 6.613669e-13 + 285000 12500.706 4.0279102e-08 0 5.3459018e-08 6.8142024e-13 + 290000 10030.224 3.8370444e-08 0 4.8945647e-08 6.7352743e-13 + 295000 7601.7068 3.723413e-08 0 4.5248866e-08 6.6989317e-13 + 300000 5231.1956 3.5917594e-08 0 4.143302e-08 6.6679331e-13 +Loop time of 1070.02 on 4 procs for 200000 steps with 5092 atoms + +100.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.057981 | 36.178 | 144.53 |1040.0 | 3.38 +Neigh | 0.25871 | 0.37261 | 0.69124 | 30.2 | 0.03 +Comm | 0.47965 | 0.49514 | 0.51697 | 2.1 | 0.05 +Output | 0.0064233 | 0.16356 | 0.21598 | 22.4 | 0.02 +Modify | 0.21709 | 229.82 | 918.61 |2623.2 | 21.48 +Other | | 803 | | | 75.04 + +Nlocal: 1273 ave 5092 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 19214.5 ave 76858 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 76858 +Ave neighs/atom = 15.093873 +Neighbor list builds = 116 +Dangerous builds = 0 + +minimize 0.0 1.0e-8 1000 100000 + generated 0 of 91 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 4.418 | 5.461 | 8.588 Mbytes +Step Temp E_pair E_mol TotEng Press + 300000 5231.1956 3.5917594e-08 0 4.143302e-08 6.6679331e-13 + 301000 5231.1956 3.591074e-08 0 4.1426165e-08 6.6674716e-13 +Loop time of 5.73822 on 4 procs for 1000 steps with 5092 atoms + +100.0% CPU use with 4 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + 3.59175937800124e-08 3.59107465269502e-08 3.59107396814365e-08 + Force two-norm initial, final = 8.3566626e-08 8.3465615e-08 + Force max component initial, final = 3.1363101e-09 3.1301201e-09 + Final line search alpha, max atom move = 1 3.1301201e-09 + Iterations, force evaluations = 1000 1000 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0003564 | 0.3119 | 1.2465 | 96.6 | 5.44 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0007532 | 0.00080708 | 0.000957 | 0.0 | 0.01 +Output | 4.88e-05 | 6.4775e-05 | 0.0001121 | 0.0 | 0.00 +Modify | 0.0004412 | 1.0758 | 4.3017 | 179.6 | 18.75 +Other | | 4.35 | | | 75.80 + +Nlocal: 1273 ave 5092 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 19216 ave 76864 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 76864 +Ave neighs/atom = 15.095051 +Neighbor list builds = 0 +Dangerous builds = 0 + +unfix wall +unfix 2 +unfix 3 + + +#-------------------------------------------------------------------------# +# The lb/fluid simulation +# +# The sphere travels through the simulation, being pushed by the fluid +#-------------------------------------------------------------------------# + +variable number_all equal count(all) +variable node_mass equal "500000 / v_number_all" +mass 5* ${node_mass} +mass 5* 98.1932443047918 +variable wheel_mass equal "v_node_mass/1000" +mass *4 ${wheel_mass} +mass *4 0.0981932443047918 + +variable dx equal 1.0 +variable density equal 0.001184 + +neighbor 0.5 bin +neigh_modify delay 0 every 1 check yes +comm_modify cutoff 3.0 + +pair_style lj/cut 1.2 +pair_coeff * * 0.0 0.0 + +timestep 0.025 + +reset_timestep 0 + +#variable total_force equal 0.2 +#variable node_force equal "v_total_force / 178" +#fix drag all addforce 0.0 0.0 0.0 + +velocity all set 0.0 -7.5.0 0.0 units box + +# viscosity of air is 0.0001847 + +fix FL all lb/fluid 1 0.0002 ${density} stencil 2 dx ${dx} zwall_velocity 0 0 # dumpxdmf 1000 sflow 0 +fix FL all lb/fluid 1 0.0002 0.001184 stencil 2 dx ${dx} zwall_velocity 0 0 +fix FL all lb/fluid 1 0.0002 0.001184 stencil 2 dx 1 zwall_velocity 0 0 +Using a lattice-Boltzmann grid of 96 by 720 by 97 total grid points. (../fix_lb_fluid.cpp:486) +Local Grid Geometry created. (../fix_lb_fluid.cpp:1018) + +variable vx equal vcm(all,x) +variable vy equal vcm(all,y) +variable vz equal vcm(all,z) + +#dump mydumpvtk all vtk 1000 out*.vtp vx vy vz + +fix 2 all lb/viscous + +fix 4 not_wheels nve + +fix 3 wheels rigid group 4 gcylinder1 gcylinder2 gcylinder3 gcylinder4 force * off off off torque * on off off + 4 rigid bodies with 2472 atoms + +fix 5 not_wheels setforce 0.0 0.0 0.0 + +thermo_style custom step v_number_all v_node_mass f_FL[2] f_5[1] f_5[2] f_5[3] +thermo 100 + +run 5000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix lb/fluid command: + +@Article{Denniston et al., + author = {C. Denniston, N. Afrasiabian, M.G. Cole-Andre,F.E. Mackay, S.T.T. Ollila, T. Whitehead}, + title = {LAMMPS lb/fluid fix version 2: Improved Hydrodynamic Forces Implemented into LAMMPS through a lattice-Boltzmann fluid}, journal = {Comp.~Phys.~Comm.}, + year = 2022, + volume = 275, + pages = {108318} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + + generated 0 of 91 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.7 + ghost atom cutoff = 3 + binsize = 0.85, bins = 113 848 113 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 13.03 | 14.01 | 16.94 Mbytes +Step v_number_all v_node_mass f_FL[2] f_5[1] f_5[2] f_5[3] + 0 5092 98.193244 265447.33 0 0 0 + 100 5092 98.193244 265447.33 -0.62398934 11.636864 -1.4385266 + 200 5092 98.193244 265447.33 -0.0067390379 12.774129 0.77152356 + 300 5092 98.193244 265447.33 -0.016866727 11.816838 0.164604 + 400 5092 98.193244 265447.33 -0.099751559 14.292633 3.5403419 + 500 5092 98.193244 265447.33 0.020826826 12.371064 3.4680188 + 600 5092 98.193244 265447.33 -0.12187023 10.702747 0.7831029 + 700 5092 98.193244 265447.33 -0.075493864 10.829418 0.98211649 + 800 5092 98.193244 265447.33 -0.11468917 12.399304 1.7926202 + 900 5092 98.193244 265447.33 -0.068927619 11.055182 2.4723876 + 1000 5092 98.193244 265447.33 -0.069248548 10.39473 1.5087726 + 1100 5092 98.193244 265447.33 0.065523336 9.4891653 1.3947719 + 1200 5092 98.193244 265447.33 -0.044004235 11.847192 2.5397604 + 1300 5092 98.193244 265447.33 0.040137088 10.997654 2.8832378 + 1400 5092 98.193244 265447.33 0.067812628 10.154351 3.4014094 + 1500 5092 98.193244 265447.33 0.026101525 10.034855 2.5467227 + 1600 5092 98.193244 265447.33 0.023101669 11.834913 2.9961902 + 1700 5092 98.193244 265447.33 -0.016678555 11.057297 1.1303356 + 1800 5092 98.193244 265447.33 0.038804941 9.2005261 3.2383612 + 1900 5092 98.193244 265447.33 0.045475707 8.592855 2.7327399 + 2000 5092 98.193244 265447.33 0.0029052791 11.37239 1.650534 + 2100 5092 98.193244 265447.33 0.0021721335 10.534175 1.4627128 + 2200 5092 98.193244 265447.33 0.033545767 9.6499738 1.7555886 + 2300 5092 98.193244 265447.33 0.037477935 10.604272 2.6811451 + 2400 5092 98.193244 265447.33 0.013734867 9.5032009 3.4535601 + 2500 5092 98.193244 265447.33 -0.074779755 10.655833 2.4798429 + 2600 5092 98.193244 265447.33 -0.03912509 9.9731913 1.3805939 + 2700 5092 98.193244 265447.33 0.084748343 9.6155874 1.9680204 + 2800 5092 98.193244 265447.33 0.004716293 11.060178 2.3097572 + 2900 5092 98.193244 265447.33 -0.01716838 10.851167 1.2315357 + 3000 5092 98.193244 265447.33 0.0089978545 10.101686 1.6655875 + 3100 5092 98.193244 265447.33 0.10214007 9.8489205 1.3991661 + 3200 5092 98.193244 265447.33 0.030416619 10.303674 2.8620249 + 3300 5092 98.193244 265447.33 -0.080891033 10.665193 1.6805084 + 3400 5092 98.193244 265447.33 0.011781712 10.916621 0.79341262 + 3500 5092 98.193244 265447.33 0.050815855 9.5573732 0.40493186 + 3600 5092 98.193244 265447.33 -0.017225395 10.438887 2.303509 + 3700 5092 98.193244 265447.33 0.0042521202 9.8119963 3.1057822 + 3800 5092 98.193244 265447.33 0.037295562 9.3673981 2.2084367 + 3900 5092 98.193244 265447.33 0.053448378 8.9799381 1.9075618 + 4000 5092 98.193244 265447.33 0.039518888 10.999985 2.2441035 + 4100 5092 98.193244 265447.33 -0.022548252 10.07084 1.7986935 + 4200 5092 98.193244 265447.33 0.093070808 8.8837865 1.8491384 + 4300 5092 98.193244 265447.33 0.16605392 10.080625 2.3851261 + 4400 5092 98.193244 265447.33 0.071707012 11.041363 1.3512251 + 4500 5092 98.193244 265447.33 -0.044985642 10.590977 0.89464128 + 4600 5092 98.193244 265447.33 0.010801743 9.745945 1.3254718 + 4700 5092 98.193244 265447.33 0.11301693 9.8629299 1.2450238 + 4800 5092 98.193244 265447.33 0.29083508 10.35163 1.6481913 + 4900 5092 98.193244 265447.33 0.274316 9.7650593 1.6979411 + 5000 5092 98.193244 265447.33 -0.041118665 9.9508487 1.7688687 +Loop time of 5880.47 on 4 procs for 5000 steps with 5092 atoms + +100.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.8823 | 1.2112 | 1.6656 | 29.1 | 0.02 +Neigh | 22.261 | 23.161 | 24.045 | 15.0 | 0.39 +Comm | 1.1838 | 1.3636 | 1.6084 | 14.2 | 0.02 +Output | 0.99304 | 0.99848 | 1.0061 | 0.5 | 0.02 +Modify | 5850 | 5851.7 | 5853.1 | 1.6 | 99.51 +Other | | 2.046 | | | 0.03 + +Nlocal: 1273 ave 5092 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 8835 ave 35340 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 35340 +Ave neighs/atom = 6.9402985 +Neighbor list builds = 2500 +Dangerous builds = 0 + + +#-------------------------------------------------------------------------# +Total wall time: 2:06:45 diff --git a/examples/PACKAGES/latboltz/toycar/toycar.out b/examples/PACKAGES/latboltz/toycar/toycar.out deleted file mode 100644 index 5db2afae63..0000000000 --- a/examples/PACKAGES/latboltz/toycar/toycar.out +++ /dev/null @@ -1,346 +0,0 @@ -LAMMPS (29 Sep 2021 - Update 1) -Created orthogonal box = (-48.000000 -90.000000 -9.0000000) to (48.000000 630.00000 87.000000) - 1 by 8 by 2 MPI processor grid -Created 618 atoms - using box units in orthogonal box = (-48.000000 -90.000000 -9.0000000) to (48.000000 630.00000 87.000000) - create_atoms CPU = 0.002 seconds -618 atoms in group gcylinder1 -Created 618 atoms - using box units in orthogonal box = (-48.000000 -90.000000 -9.0000000) to (48.000000 630.00000 87.000000) - create_atoms CPU = 0.000 seconds -618 atoms in group gcylinder2 -Created 618 atoms - using box units in orthogonal box = (-48.000000 -90.000000 -9.0000000) to (48.000000 630.00000 87.000000) - create_atoms CPU = 0.000 seconds -618 atoms in group gcylinder3 -Created 618 atoms - using box units in orthogonal box = (-48.000000 -90.000000 -9.0000000) to (48.000000 630.00000 87.000000) - create_atoms CPU = 0.000 seconds -618 atoms in group gcylinder4 -Created 1876 atoms - using box units in orthogonal box = (-48.000000 -90.000000 -9.0000000) to (48.000000 630.00000 87.000000) - create_atoms CPU = 0.000 seconds -1876 atoms in group gprism1 -Created 251 atoms - using box units in orthogonal box = (-48.000000 -90.000000 -9.0000000) to (48.000000 630.00000 87.000000) - create_atoms CPU = 0.000 seconds -251 atoms in group gprism2 -Created 64 atoms - using box units in orthogonal box = (-48.000000 -90.000000 -9.0000000) to (48.000000 630.00000 87.000000) - create_atoms CPU = 0.000 seconds -64 atoms in group gprism3 -Created 130 atoms - using box units in orthogonal box = (-48.000000 -90.000000 -9.0000000) to (48.000000 630.00000 87.000000) - create_atoms CPU = 0.000 seconds -130 atoms in group gprism4 -Created 107 atoms - using box units in orthogonal box = (-48.000000 -90.000000 -9.0000000) to (48.000000 630.00000 87.000000) - create_atoms CPU = 0.000 seconds -107 atoms in group gprism5 -Created 12 atoms - using box units in orthogonal box = (-48.000000 -90.000000 -9.0000000) to (48.000000 630.00000 87.000000) - create_atoms CPU = 0.000 seconds -12 atoms in group gball2 -Created 50 atoms - using box units in orthogonal box = (-48.000000 -90.000000 -9.0000000) to (48.000000 630.00000 87.000000) - create_atoms CPU = 0.000 seconds -50 atoms in group gprism6 -Created 50 atoms - using box units in orthogonal box = (-48.000000 -90.000000 -9.0000000) to (48.000000 630.00000 87.000000) - create_atoms CPU = 0.000 seconds -50 atoms in group gprism7 -Created 40 atoms - using box units in orthogonal box = (-48.000000 -90.000000 -9.0000000) to (48.000000 630.00000 87.000000) - create_atoms CPU = 0.000 seconds -40 atoms in group gprism8 -Created 40 atoms - using box units in orthogonal box = (-48.000000 -90.000000 -9.0000000) to (48.000000 630.00000 87.000000) - create_atoms CPU = 0.000 seconds -40 atoms in group gprism9 -2472 atoms in group wheels -2620 atoms in group not_wheels -744 atoms in group aero_group -4348 atoms in group chassis_group -5092 atoms in group surge_group -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.5255396 - ghost atom cutoff = 2.5255396 - binsize = 1.2627698, bins = 77 571 77 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair soft, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d - bin: standard -Setting up Verlet run ... - Unit style : cgs - Current step : 0 - Time step : 0.2 -Per MPI rank memory allocation (min/avg/max) = 1.689 | 2.134 | 5.251 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 0 0 0 0 - 5000 29653357 4.7734395e-06 0 3.6037973e-05 3.9588004e-12 - 10000 27574618 7.2702735e-06 0 3.6343122e-05 4.3745405e-12 - 15000 26623925 8.3820954e-06 0 3.6452596e-05 4.8194698e-12 - 20000 25215034 8.4921576e-06 0 3.5077217e-05 5.063101e-12 - 25000 23697715 8.1953844e-06 0 3.3180683e-05 5.2366712e-12 - 30000 21932332 7.7249763e-06 0 3.0848972e-05 5.2459369e-12 - 35000 20053097 7.4020494e-06 0 2.8544705e-05 5.3033614e-12 - 40000 18850984 6.6058004e-06 0 2.6481028e-05 5.2482481e-12 - 45000 16878277 5.732186e-06 0 2.3527521e-05 5.0022257e-12 - 50000 15969329 5.4014349e-06 0 2.2238436e-05 4.9694943e-12 - 55000 14332838 4.6078293e-06 0 1.9719423e-05 4.7358656e-12 - 60000 12797460 3.8856372e-06 0 1.737843e-05 4.4893714e-12 - 65000 11185599 3.3207593e-06 0 1.5114113e-05 4.1387741e-12 - 70000 9354337.4 2.6757523e-06 0 1.2538345e-05 3.7235349e-12 - 75000 7853652.1 2.1282565e-06 0 1.0408626e-05 3.3014585e-12 - 80000 6406387 1.6177406e-06 0 8.3722101e-06 2.8929882e-12 - 85000 4908480.7 1.0936224e-06 0 6.2687989e-06 2.3307841e-12 - 90000 3240017.2 7.1493728e-07 0 4.1309966e-06 1.8051168e-12 - 95000 1767252.1 3.3323177e-07 0 2.1965051e-06 1.1574583e-12 - 100000 214990.95 4.3210787e-08 0 2.6988298e-07 3.7669124e-13 -Loop time of 224.453 on 16 procs for 100000 steps with 5092 atoms - -99.5% CPU use with 16 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0041508 | 3.2305 | 26.286 | 475.0 | 1.44 -Neigh | 0.48891 | 1.7037 | 10.24 | 245.1 | 0.76 -Comm | 0.14989 | 0.36541 | 2.0492 | 80.6 | 0.16 -Output | 0.029068 | 0.071852 | 0.077982 | 5.9 | 0.03 -Modify | 0.19877 | 22.782 | 185.72 |1252.2 | 10.15 -Other | | 196.3 | | | 87.46 - -Nlocal: 318.250 ave 2599 max 0 min -Histogram: 14 0 0 0 0 0 0 0 0 2 -Nghost: 19.6250 ave 160 max 0 min -Histogram: 14 0 0 0 0 0 0 0 0 2 -Neighs: 4980.25 ave 40336 max 0 min -Histogram: 14 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 79684 -Ave neighs/atom = 15.648861 -Neighbor list builds = 4955 -Dangerous builds = 0 -Setting up Verlet run ... - Unit style : cgs - Current step : 100000 - Time step : 0.2 -Per MPI rank memory allocation (min/avg/max) = 1.741 | 2.195 | 5.326 Mbytes -Step Temp E_pair E_mol TotEng Press - 100000 214990.95 0 0 2.266722e-07 2.2773618e-14 - 105000 103970.88 6.6908938e-08 0 1.7652894e-07 7.0362091e-13 - 110000 97146.949 6.4681094e-08 0 1.6710639e-07 7.0498855e-13 - 115000 93498.926 6.6281932e-08 0 1.64861e-07 7.159638e-13 - 120000 90495.811 6.4208007e-08 0 1.5962079e-07 7.1712077e-13 - 125000 87959.045 6.5517546e-08 0 1.5825573e-07 7.2366609e-13 - 130000 86381.625 6.1168787e-08 0 1.5224384e-07 6.9916073e-13 - 135000 83153.956 6.2250238e-08 0 1.4992225e-07 7.04846e-13 - 140000 80984.294 6.3000049e-08 0 1.4838452e-07 7.1539396e-13 - 145000 79533.597 5.9676346e-08 0 1.435313e-07 6.9841788e-13 - 150000 77000.73 6.1523884e-08 0 1.4270835e-07 7.120063e-13 - 155000 73683.759 5.9946159e-08 0 1.3763343e-07 7.0660837e-13 - 160000 72974.826 6.0724099e-08 0 1.3766392e-07 7.1071605e-13 - 165000 69691.128 6.0460845e-08 0 1.3393855e-07 7.180638e-13 - 170000 67189.78 5.9914539e-08 0 1.3075499e-07 7.2033578e-13 - 175000 65055.667 5.6825296e-08 0 1.2541568e-07 6.9616887e-13 - 180000 61592.611 5.5166561e-08 0 1.2010573e-07 6.8759774e-13 - 185000 60089.16 5.308612e-08 0 1.1644015e-07 6.8210284e-13 - 190000 56806.407 5.2255502e-08 0 1.1214841e-07 6.7415401e-13 - 195000 55413.919 5.2741451e-08 0 1.1116621e-07 6.7996563e-13 - 200000 52455.282 5.1001789e-08 0 1.0630716e-07 6.7516294e-13 - 205000 49276.345 5.0081869e-08 0 1.0203558e-07 6.7176307e-13 - 210000 47382.758 4.9770319e-08 0 9.9727556e-08 6.6796671e-13 - 215000 45468.582 4.8494832e-08 0 9.6433889e-08 6.640538e-13 - 220000 43747.344 4.9228162e-08 0 9.5352459e-08 6.7748697e-13 - 225000 39986.728 4.6849936e-08 0 8.9009291e-08 6.6080957e-13 - 230000 38695.786 4.7036406e-08 0 8.7834676e-08 6.704184e-13 - 235000 35860.086 4.5515831e-08 0 8.3324328e-08 6.6254084e-13 - 240000 33134.143 4.3643806e-08 0 7.8578249e-08 6.4337478e-13 - 245000 31499.136 4.3700119e-08 0 7.691072e-08 6.5695058e-13 - 250000 29235.08 4.1903104e-08 0 7.2726633e-08 6.4670433e-13 - 255000 26534.656 3.990631e-08 0 6.7882692e-08 6.2974614e-13 - 260000 24003.589 4.0601032e-08 0 6.5908824e-08 6.4499768e-13 - 265000 21943.577 3.8935897e-08 0 6.2071749e-08 6.3562405e-13 - 270000 19653.579 3.7402165e-08 0 5.8123595e-08 6.3432146e-13 - 275000 17275.037 3.6209636e-08 0 5.442329e-08 6.2936445e-13 - 280000 14732.579 3.5846593e-08 0 5.1379647e-08 6.2971704e-13 - 285000 12342.93 3.4985594e-08 0 4.7999161e-08 6.3361065e-13 - 290000 9958.5787 3.3757377e-08 0 4.4257042e-08 6.3251877e-13 - 295000 7752.6563 3.2166604e-08 0 4.0340491e-08 6.2435198e-13 - 300000 5153.3153 3.1185774e-08 0 3.6619088e-08 6.2358439e-13 -Loop time of 428.577 on 16 procs for 200000 steps with 5092 atoms - -99.5% CPU use with 16 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0078672 | 7.2993 | 59.383 | 714.2 | 1.70 -Neigh | 0.013027 | 0.032544 | 0.16934 | 27.9 | 0.01 -Comm | 0.054276 | 0.37785 | 3.5462 | 147.8 | 0.09 -Output | 0.06532 | 0.14529 | 0.1567 | 7.7 | 0.03 -Modify | 0.025902 | 44.512 | 365.8 |1764.9 | 10.39 -Other | | 376.2 | | | 87.78 - -Nlocal: 318.250 ave 2602 max 0 min -Histogram: 14 0 0 0 0 0 0 0 0 2 -Nghost: 17.5625 ave 143 max 0 min -Histogram: 14 0 0 0 0 0 0 0 0 2 -Neighs: 4789.38 ave 38883 max 0 min -Histogram: 14 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 76630 -Ave neighs/atom = 15.049097 -Neighbor list builds = 118 -Dangerous builds = 0 -Setting up cg style minimization ... - Unit style : cgs - Current step : 300000 -Per MPI rank memory allocation (min/avg/max) = 1.741 | 2.335 | 6.451 Mbytes -Step Temp E_pair E_mol TotEng Press - 300000 5153.3153 3.1185774e-08 0 3.6619088e-08 6.2358439e-13 - 301000 5153.3153 3.1178966e-08 0 3.661228e-08 6.2353588e-13 -Loop time of 2.19014 on 16 procs for 1000 steps with 5092 atoms - -99.5% CPU use with 16 MPI tasks x no OpenMP threads - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 3.11857740502293e-08 3.11789729919519e-08 3.11789661924564e-08 - Force two-norm initial, final = 8.1990455e-08 8.1892870e-08 - Force max component initial, final = 3.0741586e-09 3.0685608e-09 - Final line search alpha, max atom move = 1.0000000 3.0685608e-09 - Iterations, force evaluations = 1000 1000 - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 5.1437e-05 | 0.056621 | 0.4634 | 62.9 | 2.59 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0001289 | 0.0024177 | 0.028614 | 14.3 | 0.11 -Output | 3.6288e-05 | 3.7468e-05 | 3.8983e-05 | 0.0 | 0.00 -Modify | 4.4937e-05 | 0.20167 | 1.6571 | 118.8 | 9.21 -Other | | 1.929 | | | 88.09 - -Nlocal: 318.250 ave 2602 max 0 min -Histogram: 14 0 0 0 0 0 0 0 0 2 -Nghost: 17.5625 ave 143 max 0 min -Histogram: 14 0 0 0 0 0 0 0 0 2 -Neighs: 4789.38 ave 38883 max 0 min -Histogram: 14 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 76630 -Ave neighs/atom = 15.049097 -Neighbor list builds = 0 -Dangerous builds = 0 -Using a lattice-Boltzmann grid of 96 by 720 by 97 total grid points. (../fix_lb_fluid.cpp:477) -Local Grid Geometry created. (../fix_lb_fluid.cpp:1023) -First Run initialized - 4 rigid bodies with 2472 atoms -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.7 - ghost atom cutoff = 3 - binsize = 0.85, bins = 113 848 113 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d - bin: standard -Setting up Verlet run ... - Unit style : cgs - Current step : 0 - Time step : 0.025 -Per MPI rank memory allocation (min/avg/max) = 4.238 | 4.872 | 9.308 Mbytes -Step v_number_all v_node_mass f_FL[2] f_5[1] f_5[2] f_5[3] - 0 5092 98.193244 265447.33 0 0 0 - 100 5092 98.193244 265447.33 0.21831855 10.819389 -2.3665527 - 200 5092 98.193244 265447.33 0.081352555 13.33314 0.24750908 - 300 5092 98.193244 265447.33 -0.13723109 12.179202 0.35802438 - 400 5092 98.193244 265447.33 -0.057588432 14.508288 3.3901771 - 500 5092 98.193244 265447.33 -0.05026018 11.590396 3.3204264 - 600 5092 98.193244 265447.33 0.0092174774 10.829799 0.55313683 - 700 5092 98.193244 265447.33 -0.20861033 10.801467 1.5288445 - 800 5092 98.193244 265447.33 -0.17761042 12.668514 1.8746262 - 900 5092 98.193244 265447.33 -0.046957187 10.410009 2.5061791 - 1000 5092 98.193244 265447.33 0.017637786 10.502295 1.4603753 - 1100 5092 98.193244 265447.33 -0.1992929 9.5275081 1.926958 - 1200 5092 98.193244 265447.33 -0.10276752 12.112636 2.6301022 - 1300 5092 98.193244 265447.33 0.055577062 10.390509 2.8449094 - 1400 5092 98.193244 265447.33 0.13383948 10.283919 3.2933858 - 1500 5092 98.193244 265447.33 -0.10521833 9.9952804 3.0181533 - 1600 5092 98.193244 265447.33 -0.045015836 12.123929 3.0026447 - 1700 5092 98.193244 265447.33 0.035497645 10.360672 1.0635496 - 1800 5092 98.193244 265447.33 0.08147355 9.3665483 3.0104928 - 1900 5092 98.193244 265447.33 -0.14473824 8.5432989 2.9728625 - 2000 5092 98.193244 265447.33 -0.041564059 11.63113 1.5867575 - 2100 5092 98.193244 265447.33 0.0045129003 9.9456671 1.436601 - 2200 5092 98.193244 265447.33 -0.0096402369 9.8767813 1.6785458 - 2300 5092 98.193244 265447.33 -0.10765247 10.631171 3.1290797 - 2400 5092 98.193244 265447.33 -0.12241137 9.8917039 3.56271 - 2500 5092 98.193244 265447.33 0.017303567 10.134216 2.5224533 - 2600 5092 98.193244 265447.33 -0.093777044 10.200634 1.3519144 - 2700 5092 98.193244 265447.33 -0.15578186 9.6684009 2.5384049 - 2800 5092 98.193244 265447.33 -0.094570471 11.481058 2.5282483 - 2900 5092 98.193244 265447.33 0.089970872 10.289575 1.3841899 - 3000 5092 98.193244 265447.33 0.041066985 10.330879 1.6643933 - 3100 5092 98.193244 265447.33 -0.088145926 9.8790269 1.9878739 - 3200 5092 98.193244 265447.33 -0.021810579 10.686768 3.0303691 - 3300 5092 98.193244 265447.33 0.015098791 10.043207 1.6937351 - 3400 5092 98.193244 265447.33 0.031969826 11.142544 0.63633496 - 3500 5092 98.193244 265447.33 -0.10691176 9.6246461 0.81948178 - 3600 5092 98.193244 265447.33 -0.082628312 10.739668 2.3316856 - 3700 5092 98.193244 265447.33 0.062856304 9.2410456 2.8655012 - 3800 5092 98.193244 265447.33 0.035815853 9.5050341 2.073665 - 3900 5092 98.193244 265447.33 -0.11890515 8.9851356 2.3096977 - 4000 5092 98.193244 265447.33 -0.088669613 11.336617 2.2657778 - 4100 5092 98.193244 265447.33 0.22672389 9.4970608 1.8177659 - 4200 5092 98.193244 265447.33 0.12883496 9.1661101 1.8263211 - 4300 5092 98.193244 265447.33 0.058908552 10.145263 2.904343 - 4400 5092 98.193244 265447.33 -0.14535243 11.420664 1.3192619 - 4500 5092 98.193244 265447.33 0.16208072 10.039004 0.83706642 - 4600 5092 98.193244 265447.33 0.29778162 9.8285181 1.1165466 - 4700 5092 98.193244 265447.33 0.20330429 9.7335442 1.6344298 - 4800 5092 98.193244 265447.33 0.035461857 10.651313 1.7290641 - 4900 5092 98.193244 265447.33 0.079871784 8.9574124 1.5475086 - 5000 5092 98.193244 265447.33 -0.34561831 9.7951232 2.004021 -Loop time of 593.648 on 16 procs for 5000 steps with 5092 atoms - -98.8% CPU use with 16 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0028639 | 0.15264 | 0.46504 | 41.8 | 0.03 -Neigh | 1.5874 | 2.0111 | 2.8263 | 25.2 | 0.34 -Comm | 0.13471 | 0.27155 | 0.52658 | 25.6 | 0.05 -Output | 0.25503 | 0.25532 | 0.25559 | 0.0 | 0.04 -Modify | 571.75 | 581.55 | 590.84 | 26.3 | 97.96 -Other | | 9.407 | | | 1.58 - -Nlocal: 318.250 ave 5092 max 0 min -Histogram: 15 0 0 0 0 0 0 0 0 1 -Nghost: 0.00000 ave 0 max 0 min -Histogram: 16 0 0 0 0 0 0 0 0 0 -Neighs: 2221.19 ave 35539 max 0 min -Histogram: 15 0 0 0 0 0 0 0 0 1 - -Total # of neighbors = 35539 -Ave neighs/atom = 6.9793794 -Neighbor list builds = 2500 -Dangerous builds = 0 - -LB equilibriumDist time: 95.366086 -LB update time: 209.233008 -LB PCalc time: 163.998163 -LB fluidForce time: 60.986279 -LB CorrectU time: 45.025690 -Total wall time: 0:20:49 diff --git a/examples/PACKAGES/latboltz/translocation/translocation.data b/examples/PACKAGES/latboltz/translocation/data.translocation similarity index 100% rename from examples/PACKAGES/latboltz/translocation/translocation.data rename to examples/PACKAGES/latboltz/translocation/data.translocation diff --git a/examples/PACKAGES/latboltz/translocation/translocation.in b/examples/PACKAGES/latboltz/translocation/in.translocation similarity index 94% rename from examples/PACKAGES/latboltz/translocation/translocation.in rename to examples/PACKAGES/latboltz/translocation/in.translocation index c75c8a2ff5..653c6c0d21 100644 --- a/examples/PACKAGES/latboltz/translocation/translocation.in +++ b/examples/PACKAGES/latboltz/translocation/in.translocation @@ -6,11 +6,12 @@ # under pressure-driven lattice-Boltzmann fluid flow # # # # To run this example, LAMMPS needs to be compiled with a the following # -# packages: MOLECULE, RIGID, USER-LB, USER-VTK # +# packages: MOLECULE, RIGID, LATBOLTZ, USER-VTK # # # #To run this example on N cores, use command: # -# mpirun -n N /LAMMPS/EXE/FILE -in polymer.in > output.out # +# mpirun -n N /LAMMPS/EXE/FILE -in in.polymer > output.out # # # +# If uncommented: # # Sample output for polymer from this run can be found in the file: # # 'translocationdump.lammpstrj' # # and viewed using, the VMD software. # @@ -28,7 +29,7 @@ dimension 3 boundary p p p atom_style hybrid molecular special_bonds fene -read_data translocation.data +read_data data.translocation #--------------------------------------------------------------------------- #Creating a atomistic wall on an FCC lattice and removing the block from the @@ -104,7 +105,7 @@ group WallAtoms type 3 # increases the diffusive dynamics by a corresponding factor of 10. # lattice spacing dx=1.0, and mass unit, dm=0.00009982071 (makes density 1) # Use a thermal lattice-Boltzmann fluid (temperature 300K, random number -# seed=15003). This enables the particles to undergo Brownian motion in +# seed=5252). This enables the particles to undergo Brownian motion in # the fluid. # In this case we use the scaleGamma argument to set the mass of the WallAtoms # to infinity. @@ -112,7 +113,7 @@ group WallAtoms type 3 # which should be similar to the average flow field in the case with noise. #---------------------------------------------------------------------------- fix 1 FluidAtoms lb/fluid 1 0.1 0.00009982071 dx 1.0 scaleGamma 3 -1 stencil 2 pressurebcx 1200 noise 300.0 5252 -#fix 1 FluidAtoms lb/fluid 1 0.1 0.00009982071 dx 1.0 scaleGamma 3 -1 stencil 2 pressurebcx 1200 dumpxdmf 1000 flow5252 +#fix 1 FluidAtoms lb/fluid 1 0.1 0.00009982071 dx 1.0 scaleGamma 3 -1 stencil 2 pressurebcx 1200 dumpxdmf 1000 flow 0 #---------------------------------------------------------------------------- # Apply the force from the fluid to the particles, and integrate their @@ -172,9 +173,9 @@ thermo 1000 # trajectory and vtk format (commented out here). Write xyz dump file #-------------------------------------------------------------------------------- variable numofsteps equal 400001 -dump 1 ForceAtoms custom 500 translocationdump.lammpstrj id xu yu zu vx vy vz +#dump 1 ForceAtoms custom 500 translocationdump.lammpstrj id xu yu zu vx vy vz #dump 2 ForceAtoms vtk 1000 dump*.translocation.vtk id xu yu zu vx vy vz -dump 4 WallAtoms xyz $(v_numofsteps-1) walldump.xyz +#dump 4 WallAtoms xyz $(v_numofsteps-1) walldump.xyz #restart 50000 4nmrestart.* diff --git a/examples/PACKAGES/latboltz/translocation/log.09Mar22.translocation.g++.4 b/examples/PACKAGES/latboltz/translocation/log.09Mar22.translocation.g++.4 new file mode 100644 index 0000000000..a74482e020 --- /dev/null +++ b/examples/PACKAGES/latboltz/translocation/log.09Mar22.translocation.g++.4 @@ -0,0 +1,678 @@ +LAMMPS (17 Feb 2022) +#===========================================================================# +# Immersed Boundary Wall # +# # +# Run consists of a 32-bead coarse-grained polymer # +# translocating through a solid-state atomistic wall # +# under pressure-driven lattice-Boltzmann fluid flow # +# # +# To run this example, LAMMPS needs to be compiled with a the following # +# packages: MOLECULE, RIGID, LATBOLTZ, USER-VTK # +# # +#To run this example on N cores, use command: # +# mpirun -n N /LAMMPS/EXE/FILE -in in.polymer > output.out # +# # +# If uncommented: # +# Sample output for polymer from this run can be found in the file: # +# 'translocationdump.lammpstrj' # +# and viewed using, the VMD software. # +# OR # +# 'dump.translocation.vtk' # +# and viewed using the Paraview software. # +# # +# Sample output for the wall from this run can be found in the file: # +# 'walldump.xyz' # +# and can be viewed using the VMD or Paraview Software. # +#===========================================================================# + +units nano +dimension 3 +boundary p p p +atom_style hybrid molecular +special_bonds fene +read_data data.translocation +Reading data file ... + orthogonal box = (0 0 0) to (48 32 32) + 2 by 1 by 2 MPI processor grid + reading atoms ... + 992 atoms + scanning bonds ... + 1 = max bonds/atom + reading bonds ... + 31 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 1 1 + 2 = max # of 1-2 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.044 seconds + +#--------------------------------------------------------------------------- +#Creating a atomistic wall on an FCC lattice and removing the block from the +#middle to create the nanopore +#--------------------------------------------------------------------------- +lattice fcc 1.0 +Lattice spacing in x,y,z = 1 1 1 +region wall block 28 38 0 32 0 32 +create_atoms 3 region wall +Created 43008 atoms + using lattice units in orthogonal box = (0 0 0) to (48 32 32) + create_atoms CPU = 0.011 seconds + +region hole block 28 38 14 18 14 18 +delete_atoms region hole compress no +Deleted 851 atoms, new total = 43149 + +#---------------------------------------------------------------------------- +# Need a neighbor bin size smaller than the lattice-Boltzmann grid spacing +# to ensure that the particles belonging to a given processor remain inside +# that processors lattice-Boltzmann grid. +# The communcation cutoff is set to 2.5 dx to ensure that all particles in the +# processor ghost fluid region (of width 2dx) are known to local processor. +#---------------------------------------------------------------------------- +neighbor 0.5 bin +neigh_modify delay 0 every 1 check yes +neigh_modify exclude type 2 2 +neigh_modify exclude type 2 1 +neigh_modify exclude type 2 3 +neigh_modify exclude type 3 3 +comm_modify cutoff 2.5 + +#---------------------------------------------------------------------------- +# Implement a hard-sphere interaction between the particles at the center of +# each monomer with each other and the wall atoms +# (use a truncated and shifted Lennard-Jones potential). +#---------------------------------------------------------------------------- +bond_style fene +bond_coeff 1 60.0 2.25 4.14195 1.5 +pair_style lj/cut 1.68369 +pair_coeff * * 0 1.5 +pair_coeff 1 1 4.14195 1.5 1.68369 +pair_coeff 1 3 4.14195 1.5 1.68369 + +#----------------------------------------------------------------------------- +# The mass is set 4/3 PI r^3 fluid_density/31 , where r=0.617, 31 is number of +# nodes in a single monomer. The mass of wall atoms is chosen heavy as they +# are fixed. +# ---------------------------------------------------------------------------- +mass * 0.00000318 + +#----------------------------------------------------------------------------- +timestep 0.00005 + +#---------------------------------------------------------------------------- +# ForceAtoms are the particles at the center of each monomer which +# do not interact with the fluid, but are used to implement the hard-sphere +# interactions. +# FluidAtoms are the particles representing the surface of the monomer +# which do interact with the fluid. The nanopore particles are also included +# in this group as they interact with the fluid. +# Polymer is the entire set of monomers of the composite polymer chain. +# WallAtoms are the particles of the nanopore. +#---------------------------------------------------------------------------- +group ForceAtoms type 1 +32 atoms in group ForceAtoms +group FluidAtoms type 2 3 +43117 atoms in group FluidAtoms +group Polymer type 1 2 +992 atoms in group Polymer +group WallAtoms type 3 +42157 atoms in group WallAtoms + +#--------------------------------------------------------------------------- +# Create a lattice-Boltzmann fluid covering the simulation domain. +# This fluid feels a force due to the particles specified through FluidAtoms +# (however, this fix does not explicity apply a force back on to these +# particles. This is accomplished through the use of the lb/viscous fix). +# We set fluid viscosity = 0.1 and fluid density = 0.00009982071 which +# means the kinematic viscosity is idential to that of water but the +# dynamic viscosity is a factor of 10 less than that of water which +# increases the diffusive dynamics by a corresponding factor of 10. +# lattice spacing dx=1.0, and mass unit, dm=0.00009982071 (makes density 1) +# Use a thermal lattice-Boltzmann fluid (temperature 300K, random number +# seed=5252). This enables the particles to undergo Brownian motion in +# the fluid. +# In this case we use the scaleGamma argument to set the mass of the WallAtoms +# to infinity. +# The commented out line can be substituted to look at the flow without noise +# which should be similar to the average flow field in the case with noise. +#---------------------------------------------------------------------------- +fix 1 FluidAtoms lb/fluid 1 0.1 0.00009982071 dx 1.0 scaleGamma 3 -1 stencil 2 pressurebcx 1200 noise 300.0 5252 +Using a lattice-Boltzmann grid of 48 by 32 by 32 total grid points. (../fix_lb_fluid.cpp:486) +Local Grid Geometry created. (../fix_lb_fluid.cpp:1018) +#fix 1 FluidAtoms lb/fluid 1 0.1 0.00009982071 dx 1.0 scaleGamma 3 -1 stencil 2 pressurebcx 1200 dumpxdmf 1000 flow 0 + +#---------------------------------------------------------------------------- +# Apply the force from the fluid to the particles, and integrate their +# motion, constraining each monomer to move and rotate as a single rigid +# spherical object. +# Since both the ForceAtoms (central atoms), and the FluidAtoms (spherical +# shell) should move and rotate together, this fix is applied to all Polymer +# of atoms in the system. +# The wall atoms are frozen in space and all the calculated forces on the atoms +# are set to zero at each timestep. +#----------------------------------------------------------------------------# +fix 2 FluidAtoms lb/viscous +fix 3 Polymer rigid/small molecule + create bodies CPU = 0.001 seconds + 32 rigid bodies with 992 atoms + 0.70019686 = max distance from body owner to body atom +fix freeze WallAtoms setforce 0 0 0 + +#---------------------------------------------------------------------------- +# Write position and velocity coordinates into a file every 2000 time steps. +#---------------------------------------------------------------------------- +#variable x1 equal x[1] +#variable y1 equal y[1] +#variable z1 equal z[1] +#variable vx1 equal vx[1] +#variable vy1 equal vy[1] +#variable vz1 equal vz[1] +#variable x2 equal x[249] +#variable y2 equal y[249] +#variable z2 equal z[249] +#variable vx2 equal vx[249] +#variable vy2 equal vy[249] +#variable vz2 equal vz[249] +#variable x3 equal x[497] +#variable y3 equal y[497] +#variable z3 equal z[497] +#variable vx3 equal vx[497] +#variable vy3 equal vy[497] +#variable vz3 equal vz[497] +#variable x4 equal x[745] +#variable y4 equal y[745] +#variable z4 equal z[745] +#variable vx4 equal vx[745] +#variable vy4 equal vy[745] +#variable vz4 equal vz[745] + +#thermo_style custom v_x1 v_y1 v_z1 v_vx1 v_vy1 v_vz1 v_x2 v_y2 v_z2 v_vx2 v_vy2 v_vz2 v_x3 v_y3 v_z3 v_vx3 v_vy3 v_vz3 v_x4 v_y4 v_z4 v_x4 v_y4 v_z4 +#thermo 10 + +#--------------------------------------------------------------------------------- +# Write coordinates of the centre of mass and radius of gyration tensor components +#--------------------------------------------------------------------------------- +compute centre ForceAtoms com +compute rg ForceAtoms gyration +thermo_style custom c_rg c_rg[1] c_rg[2] c_rg[3] c_rg[4] c_rg[5] c_rg[6] c_centre[1] c_centre[2] c_centre[3] +thermo 1000 + +#-------------------------------------------------------------------------------- +# Define number of steps variable. Write dump files for the polymer in both LAMMPS +# trajectory and vtk format (commented out here). Write xyz dump file +#-------------------------------------------------------------------------------- +variable numofsteps equal 400001 +#dump 1 ForceAtoms custom 500 translocationdump.lammpstrj id xu yu zu vx vy vz +#dump 2 ForceAtoms vtk 1000 dump*.translocation.vtk id xu yu zu vx vy vz +#dump 4 WallAtoms xyz $(v_numofsteps-1) walldump.xyz + +#restart 50000 4nmrestart.* + +run ${numofsteps} # For 250001 steps without noise, 16 minutes on AMD Ryzen Threadripper 1950X 16-Core, 41 mintues on Intel(R) Core(TM) i7-10510U CPU @ 1.80GHz 4-core +run 400001 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix lb/fluid command: + +@Article{Denniston et al., + author = {C. Denniston, N. Afrasiabian, M.G. Cole-Andre,F.E. Mackay, S.T.T. Ollila, T. Whitehead}, + title = {LAMMPS lb/fluid fix version 2: Improved Hydrodynamic Forces Implemented into LAMMPS through a lattice-Boltzmann fluid}, journal = {Comp.~Phys.~Comm.}, + year = 2022, + volume = 275, + pages = {108318} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + + generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.18369 + ghost atom cutoff = 2.5 + binsize = 1.091845, bins = 44 30 30 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +WARNING: Communication cutoff 2.5 is shorter than a bond length based estimate of 2.6825. This may lead to errors. (../comm.cpp:723) +Per MPI rank memory allocation (min/avg/max) = 11.44 | 20.02 | 30.41 Mbytes +c_rg c_rg[1] c_rg[2] c_rg[3] c_rg[4] c_rg[5] c_rg[6] c_centre[1] c_centre[2] c_centre[3] + 5.6791248 22.61273 5.110682 4.5290465 6.700106 3.8164024 3.4765595 12.000543 11.573384 10.635513 + 5.5867637 21.257084 5.1321825 4.822662 5.634175 3.7281301 3.6276614 11.962266 11.452708 10.387815 + 5.668832 21.596665 5.6165458 4.9224455 5.647044 4.0344015 4.0048875 11.821122 11.451665 10.569963 + 5.6598062 20.600614 6.0567785 5.3760133 6.6053545 4.0554069 4.415185 11.9427 11.557594 10.571476 + 5.8889045 23.387471 6.0242487 5.2674768 7.6894041 4.652066 4.2066414 11.8858 11.664507 10.642731 + 6.1002855 26.57562 5.2572121 5.3806503 7.2669892 5.4963641 3.9022322 12.020013 11.658221 10.555459 + 6.3802913 30.250297 4.3928513 6.0649685 7.4030928 6.8471704 3.7581107 11.942494 11.656142 10.62799 + 6.4211512 30.052916 4.0869264 7.0913409 6.4493764 7.3015592 4.274762 11.983282 11.552276 10.499697 + 6.4029294 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+ 4.9251997 7.5655071 11.081228 5.610857 -6.3320091 -2.1481047 -1.5093486 53.793445 9.7713313 12.221771 + 4.8304168 7.0698238 10.038672 6.2244307 -5.0756276 -2.9001352 -1.4313228 53.859149 9.7696343 12.172882 + 4.7501946 7.6420634 8.8240346 6.0982512 -4.983994 -2.7043286 -1.3804654 53.836157 10.006061 12.283256 + 4.7494587 8.0630304 8.6152981 5.879029 -5.1608283 -2.6103501 -1.0780193 53.72011 10.254128 12.239037 + 4.7488472 8.0743919 8.6038151 5.8733427 -5.1682417 -2.6109895 -1.0859021 53.721404 10.254774 12.239811 +Loop time of 13125.6 on 4 procs for 400001 steps with 43149 atoms + +Performance: 131.651 ns/day, 0.182 hours/ns, 30.475 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 | 2.1325 | 53.155 | 102.87 | 679.4 | 0.40 +Bond | 1.1958 | 1.5762 | 2.4077 | 38.6 | 0.01 +Neigh | 546.84 | 548 | 549.18 | 4.6 | 4.18 +Comm | 186.71 | 228.91 | 309.92 | 321.6 | 1.74 +Output | 0.13475 | 0.18939 | 0.30625 | 16.1 | 0.00 +Modify | 12088 | 12129 | 12174 | 27.8 | 92.41 +Other | | 164.7 | | | 1.25 + +Nlocal: 10787.2 ave 21162 max 24 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 6082.25 ave 11981 max 60 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 3 ave 12 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 12 +Ave neighs/atom = 0.0002781061 +Ave special neighs/atom = 0.0014368815 +Neighbor list builds = 7486 +Dangerous builds = 0 +Total wall time: 3:38:45 diff --git a/examples/PACKAGES/latboltz/translocation/translocation.out b/examples/PACKAGES/latboltz/translocation/translocation.out deleted file mode 100644 index 0a2487596c..0000000000 --- a/examples/PACKAGES/latboltz/translocation/translocation.out +++ /dev/null @@ -1,488 +0,0 @@ -LAMMPS (29 Sep 2021 - Update 1) -Reading data file ... - orthogonal box = (0.0000000 0.0000000 0.0000000) to (48.000000 32.000000 32.000000) - 4 by 4 by 4 MPI processor grid - reading atoms ... - 992 atoms - scanning bonds ... - 1 = max bonds/atom - reading bonds ... - 31 bonds -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 1 1 - special bond factors coul: 0 1 1 - 2 = max # of 1-2 neighbors - 2 = max # of special neighbors - special bonds CPU = 0.007 seconds - read_data CPU = 0.053 seconds -Lattice spacing in x,y,z = 1.0000000 1.0000000 1.0000000 -Created 43008 atoms - using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (48.000000 32.000000 32.000000) - create_atoms CPU = 0.004 seconds -Deleted 851 atoms, new total = 43149 -32 atoms in group ForceAtoms -43117 atoms in group FluidAtoms -992 atoms in group Polymer -42157 atoms in group WallAtoms -Using a lattice-Boltzmann grid of 48 by 32 by 32 total grid points. (../fix_lb_fluid.cpp:477) -Local Grid Geometry created. (../fix_lb_fluid.cpp:1023) -First Run initialized - create bodies CPU = 0.002 seconds - 32 rigid bodies with 992 atoms - 0.70019686 = max distance from body owner to body atom -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.18369 - ghost atom cutoff = 2.5 - binsize = 1.091845, bins = 44 30 30 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d - bin: standard -Setting up Verlet run ... - Unit style : nano - Current step : 0 - Time step : 5e-05 -WARNING: Communication cutoff 2.5 is shorter than a bond length based estimate of 2.6825. This may lead to errors. (../comm.cpp:730) -Per MPI rank memory allocation (min/avg/max) = 9.696 | 13.21 | 19.34 Mbytes -c_rg c_rg[1] c_rg[2] c_rg[3] c_rg[4] c_rg[5] c_rg[6] c_centre[1] c_centre[2] c_centre[3] - 5.6791248 22.61273 5.110682 4.5290465 6.700106 3.8164024 3.4765595 12.000543 11.573384 10.635513 - 5.5296724 22.405009 4.4498228 3.7224454 5.5008707 3.032453 3.0465034 11.827904 11.74858 10.838698 - 5.5203014 23.097359 3.8320444 3.5443241 4.0898642 3.6212497 2.5439412 11.733889 11.623028 10.74456 - 5.5743173 23.418282 3.5662245 4.0885075 2.5599966 3.831838 2.6389438 11.802165 11.600249 10.548378 - 5.4710145 22.69495 3.2918761 3.9451736 2.4523656 3.8066778 2.2693201 11.9393 11.855376 10.432584 - 5.7249197 25.10717 3.3525382 4.3149979 3.2367275 5.3139646 2.5816744 12.062877 11.866058 10.517373 - 5.6029865 23.932976 3.1579223 4.3025592 3.6696865 5.2925377 2.4574798 11.702614 11.719522 10.694965 - 5.8584265 25.726803 3.591555 5.0028025 4.3743183 6.3872181 3.0561159 11.952428 11.484249 10.689449 - 5.9031743 26.839358 3.4117665 4.5963428 4.7974775 5.8755164 2.8253733 12.10545 11.305079 10.99087 - 5.871274 25.566645 3.9526358 4.9525777 4.5955534 6.0483781 3.4112111 12.411365 11.160128 11.127671 - 5.971686 26.102288 3.6365256 5.9222201 4.2634774 6.5495138 3.6764429 12.391364 11.066566 11.116462 - 5.8409377 26.194249 3.0926214 4.8296833 3.7115072 6.099581 2.8849802 12.313864 11.045442 11.115979 - 5.7364744 25.925302 2.6150435 4.366793 2.82037 5.4514289 2.2321838 12.289131 11.219661 11.147242 - 5.7564899 25.275185 3.3789897 4.483002 2.7279122 5.2027203 2.3538567 12.684248 11.16195 11.369676 - 5.8534787 27.157326 3.5165098 3.5893769 2.3556605 5.3231652 1.7070055 12.565231 11.069269 11.337457 - 5.9408552 27.966349 3.3982116 3.9291994 1.8322283 6.180127 1.8538634 12.278692 11.177211 11.039221 - 5.9991641 28.500275 3.4480936 4.0416007 1.4369922 6.2844053 2.1097089 12.235666 11.132757 10.904201 - 5.9827547 28.122241 3.6720826 3.99903 1.6442854 6.5053103 2.1950703 12.375314 10.984735 11.141669 - 5.7242437 24.434905 3.648822 4.6832392 1.821415 6.4501646 2.4028702 12.670431 10.977806 11.410258 - 5.9013116 26.357569 3.0063195 5.4615893 2.0091238 7.228626 2.3442628 12.493765 11.119713 11.390818 - 5.9102199 26.680495 3.3358499 4.9143549 1.9055918 6.4412945 2.276014 12.436401 11.018703 11.296939 - 5.7574386 25.75443 3.5724979 3.8211712 1.1599229 5.4240531 1.9894834 12.410879 10.842471 11.538406 - 5.7962483 26.429288 3.5017822 3.6654244 1.351938 5.3252517 2.0282575 12.612201 10.893438 11.631667 - 5.8025098 26.466059 3.5624898 3.6405708 1.133526 5.0789389 1.9460322 12.544642 10.689038 11.643796 - 5.7641125 25.654408 3.5345151 4.0360697 -0.83109583 5.2108762 1.6905126 12.397222 10.493385 11.696253 - 5.8072019 25.679442 3.7582386 4.2859131 -1.1772031 4.1938521 2.2160298 12.296673 10.42008 11.579109 - 5.7001985 24.189016 3.4982895 4.8049581 -0.79453271 5.1362216 2.1827354 12.429957 10.390496 11.673153 - 5.6941506 24.093688 3.7459033 4.5837599 0.3856992 4.4633959 2.3263501 12.627162 10.503343 11.82833 - 5.7372955 23.890143 4.118775 4.9076412 0.38805722 5.2566643 2.4772406 12.606965 10.572847 11.676506 - 5.7428616 23.766824 3.8880982 5.3255366 -0.33675724 5.3218988 2.2539972 12.572964 10.534064 11.764667 - 5.6499731 23.349011 3.8192146 4.7539703 -0.53788179 5.0455279 2.0044363 12.757771 10.584261 11.688338 - 5.561088 22.635914 3.2874113 5.0023747 -0.95881516 4.9526458 1.9768975 12.886108 10.648817 11.470577 - 5.5065659 22.592866 2.7699655 4.9594365 -1.0429502 4.9746672 1.8842364 12.735278 10.699875 11.654034 - 5.5460253 23.096944 3.142451 4.5190012 -1.1377029 4.83551 1.9918703 12.593307 10.943414 11.675934 - 5.6481034 23.145496 3.9046837 4.8508926 -0.91586514 5.3258558 2.0990811 12.351415 11.054151 11.919751 - 5.5866973 22.272242 4.165557 4.7733879 0.18094082 5.5362212 2.2702355 12.209321 11.022481 12.234607 - 5.6750688 22.935992 4.2668031 5.0036106 0.72144434 6.2570228 2.2604028 12.463617 11.080389 12.412865 - 5.534307 22.260525 3.8054072 4.5626216 1.2420249 5.5967501 2.1125147 12.276273 10.798486 12.715741 - 5.4350673 21.62159 3.3869298 4.5314364 0.28258213 5.392389 1.4911895 12.089432 10.737925 12.813536 - 5.4001425 20.624748 3.7570393 4.7797519 -0.34050458 5.0506345 1.5269124 12.371365 10.573888 13.11618 - 5.2688943 20.156887 3.1510052 4.4533547 -0.24239841 3.7818288 1.6612474 12.609371 10.459128 13.266976 - 5.2982505 20.253797 2.7325109 5.0851506 0.97176123 4.4929627 1.8231597 12.327457 10.618473 13.130165 - 5.4414697 21.984831 2.4606178 5.1641442 1.5740444 3.9075737 1.8170722 12.373628 10.567596 13.222471 - 5.5707319 23.29693 2.6131294 5.1229945 2.0993935 4.6052431 1.8168365 12.240404 10.428094 13.196731 - 5.5618536 23.293232 2.6635368 4.9774466 2.0107618 4.729051 2.1105567 11.893503 10.441165 13.520945 - 5.3824015 21.722018 2.1221208 5.1261065 0.086745541 5.2274385 1.4581085 11.959975 10.242092 13.763089 - 5.3110156 21.58712 2.1313837 4.4883826 -0.069494245 4.791078 1.0062878 11.779291 10.464336 13.80227 - 5.3948376 22.671798 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14.704461 - 5.5242184 21.143401 2.0891642 7.2844237 1.7135288 8.0100956 0.59126903 10.506463 10.30514 14.635687 - 5.5952383 21.713905 2.0822735 7.5105131 1.6848721 8.6683589 0.54607641 10.848528 10.178865 14.6756 - 5.5494815 20.976489 2.0002402 7.8200161 1.633579 8.7917235 0.60145161 10.95957 10.169286 14.679937 - 5.5616629 21.359332 1.9394845 7.6332784 2.0304456 8.7008645 0.85295196 11.170357 10.225827 14.726124 - 5.6176306 22.10284 1.6565778 7.7983556 1.2753605 9.1860905 0.35574937 11.390344 10.161072 14.54684 - 5.5537535 21.585125 1.4320902 7.8269629 1.1066814 8.7054995 0.72662158 11.542937 9.9223535 14.301885 - 5.685951 21.825553 1.3045643 9.1999215 0.33328854 9.2073799 0.16513891 11.603972 10.087952 14.327977 - 5.6552814 21.351832 1.2558199 9.3745555 0.18161186 9.369701 -0.28214349 11.321008 10.189685 14.154392 - 5.4788891 20.267569 1.4414745 8.309182 0.50179204 8.4903356 0.32130214 11.529341 10.149143 14.035217 - 5.5277185 19.960184 1.3683852 9.2271027 0.64182784 8.9620672 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-Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.023708 | 0.79185 | 2.8291 | 113.7 | 0.11 -Bond | 0.022931 | 0.049119 | 0.10765 | 10.6 | 0.01 -Neigh | 18.159 | 20.016 | 22.121 | 39.2 | 2.72 -Comm | 0.48376 | 85.357 | 168.32 | 840.8 | 11.62 -Output | 0.20377 | 0.23043 | 0.2857 | 2.8 | 0.03 -Modify | 536.61 | 611.99 | 690.61 | 296.2 | 83.31 -Other | | 16.12 | | | 2.19 - -Nlocal: 674.203 ave 2048 max 0 min -Histogram: 32 0 1 13 1 1 0 0 0 16 -Nghost: 2113.72 ave 5607 max 0 min -Histogram: 32 0 0 0 2 14 0 0 4 12 -Neighs: 0.218750 ave 10 max 0 min -Histogram: 61 1 0 1 0 0 0 0 0 1 - -Total # of neighbors = 14 -Ave neighs/atom = 0.00032445711 -Ave special neighs/atom = 0.0014368815 -Neighbor list builds = 7140 -Dangerous builds = 0 - -LB equilibriumDist time: 137.365442 -LB update time: 54.652305 -LB PCalc time: 105.068066 -LB fluidForce time: 237.915672 -LB CorrectU time: 50.912956 -Total wall time: 0:12:14 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