From 0e72aae0a32a01797868055f7e68ac70fd75f6aa Mon Sep 17 00:00:00 2001 From: Joel Thomas Clemmer <=> Date: Wed, 8 Sep 2021 18:39:56 -0600 Subject: [PATCH] Adding examples and misc bug fixes --- doc/src/bond_bpm_rotational.rst | 34 +- examples/bpm/impact/impact_bpm.lmp | 52 + examples/bpm/impact/log.30Jul2021.pour.g++1.4 | 202 +++ examples/bpm/pour/log.30Jul2021.pour.g++.1 | 1090 +++++++++++++++++ examples/bpm/pour/pour_bpm.lmp | 36 + examples/bpm/pour/rect.mol | 568 +++++++++ src/BPM/bond_bpm_rotational.cpp | 54 +- src/GRANULAR/pair_gran_hertz_history.cpp | 1 + src/GRANULAR/pair_gran_hooke.cpp | 1 + src/GRANULAR/pair_gran_hooke_history.cpp | 1 + src/GRANULAR/pair_granular.cpp | 1 + src/Makefile | 6 +- src/fix_neigh_history.cpp | 6 +- src/fix_property_atom.cpp | 2 +- src/lmptype.h | 1 + 15 files changed, 2002 insertions(+), 53 deletions(-) create mode 100644 examples/bpm/impact/impact_bpm.lmp create mode 100644 examples/bpm/impact/log.30Jul2021.pour.g++1.4 create mode 100644 examples/bpm/pour/log.30Jul2021.pour.g++.1 create mode 100644 examples/bpm/pour/pour_bpm.lmp create mode 100644 examples/bpm/pour/rect.mol diff --git a/doc/src/bond_bpm_rotational.rst b/doc/src/bond_bpm_rotational.rst index 632e340da6..a88fa6f6bf 100644 --- a/doc/src/bond_bpm_rotational.rst +++ b/doc/src/bond_bpm_rotational.rst @@ -50,17 +50,17 @@ has a magnitude of .. math:: - F_r = K_r (r - r_0) + f_r = k_r (r - r_0) -where :math:`K_r` is a stiffness and :math:`r` is the current distance and +where :math:`k_r` is a stiffness and :math:`r` is the current distance and :math:`r_0` is the initial distance between the two particles. A tangential force is applied perpendicular to the normal direction which is proportional to the tangential shear displacement with a stiffness -of :math:`K_s`. This tangential force also induces a torque. +of :math:`k_s`. This tangential force also induces a torque. In addition, bending and twisting torques are also applied to particles which are proportional to angular bending and twisting displacements with -stiffnesses of :math`K_b` and :math:`K_t', respectively. +stiffnesses of :math`k_b` and :math:`k_t', respectively. Details on the calculations of shear displacements and angular displacements can be found in :ref:`(Wang) ` and :ref:`(Wang and Mora) `. @@ -68,13 +68,13 @@ Bonds will break under sufficient stress. A breaking criteria is calculated .. math:: - B = \alpha(r, r_0) \frac{F_r}{F_{r,c}} + \frac{F_s}{F_{s,c}} + - \frac{\tau_b}{\tau_{b,c}} + \frac{\tau_t}{\tau_{t,c}} + B = \alpha(r, r_0) \frac{f_r}{f_{r,c}} + \frac{|f_s|}{f_{s,c}} + + \frac{|\tau_b|}{\tau_{b,c}} + \frac{|\tau_t|}{\tau_{t,c}} -where :math:`F_s` is the magnitude of the shear force and -:math:`\tau_b` and :math:`\tau_t` are the magnitudes of the bending and -twisting forces, respectively. The corresponding variables :math:`F_{r,c}` -:math:`F_{s,c}`, :math:`\tau_{b,c}`, and :math:`\tau_{t,c}` are critical +where :math:`|f_s|` is the magnitude of the shear force and +:math:`|\tau_b|` and :math:`|\tau_t|` are the magnitudes of the bending and +twisting forces, respectively. The corresponding variables :math:`f_{r,c}` +:math:`f_{s,c}`, :math:`\tau_{b,c}`, and :math:`\tau_{t,c}` are critical limits to each force or torque. The term :math:`\alpha` is simply one in extension and zero in compression such that the normal force component does not contribute to the breaking criteria in compression. @@ -85,7 +85,7 @@ torques are no longer computed. After computing the base magnitudes of the forces and torques, they are all multiplied by an extra factor :math:`w` to smoothly interpolate forces and torques to zero as the bond breaks. This term is calculated -as :math:`w = (1.0 - B)^2`. +as :math:`w = (1.0 - B^4)`. Finally, additional damping forces and torques are applied to the two particles. A force is applied proportional to the difference in the @@ -110,12 +110,12 @@ The following coefficients must be defined for each bond type via the the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands: -* :math:`K_r` (force/distance units) -* :math:`K_s` (force/distance units) -* :math:`K_t` (force units) -* :math:`K_b` (force units) -* :math:`F_{r,c}` (force units) -* :math:`F_{s,c}` (force units) +* :math:`k_r` (force/distance units) +* :math:`k_s` (force/distance units) +* :math:`k_t` (force units) +* :math:`k_b` (force units) +* :math:`f_{r,c}` (force units) +* :math:`f_{s,c}` (force units) * :math:`\tau_{b,c}` (force*distance units) * :math:`\tau_{t,c}` (force*distance units) * :math:`\gamma_n` (force/velocity units) diff --git a/examples/bpm/impact/impact_bpm.lmp b/examples/bpm/impact/impact_bpm.lmp new file mode 100644 index 0000000000..9eb04829bb --- /dev/null +++ b/examples/bpm/impact/impact_bpm.lmp @@ -0,0 +1,52 @@ +units lj +dimension 3 +boundary m m m +atom_style sphere/bpm +special_bonds lj 0.0 1.0 1.0 coul 0.0 1.0 1.0 +newton on off +comm_modify vel yes cutoff 2.6 +lattice fcc 1.0 +region box block -5 15 -20 20 -20 20 +create_box 1 box bond/types 2 extra/bond/per/atom 20 extra/special/per/atom 50 + +region disk cylinder x 0.0 0.0 20.0 -0.5 0.5 +create_atoms 1 region disk +group plate region disk + +region ball sphere 8.0 0.0 0.0 6.0 +create_atoms 1 region ball +group projectile region ball + +displace_atoms all random 0.1 0.1 0.1 134598738 + +neighbor 1.0 bin +pair_style gran/hooke/history 1.0 NULL 0.5 NULL 0.1 1 +bond_style bpm/rotational store/local 2 time id1 id2 +pair_coeff 1 1 +bond_coeff 1 1.0 0.2 0.02 0.02 0.05 0.01 0.005 0.005 0.1 0.02 0.002 0.002 +bond_coeff 2 1.0 0.2 0.02 0.02 0.20 0.04 0.020 0.020 0.1 0.02 0.002 0.002 + +fix 1 all nve/sphere/bpm +fix 2 all store/local 100 3 +fix 3 all update/special/bonds + +create_bonds many plate plate 1 0.0 1.5 +create_bonds many projectile projectile 2 0.0 1.5 +change_box all boundary s s s + +neighbor 0.3 bin +special_bonds lj 0.0 1.0 1.0 coul 1.0 1.0 1.0 + +velocity projectile set -0.05 0.0 0.0 +compute nbond all nbond/atom +compute tbond all reduce sum c_nbond + +timestep 0.05 +thermo_style custom step ke pe pxx pyy pzz c_tbond +thermo 100 +#dump 1 all custom 100 atomDump id radius x y z c_nbond + +dump 2 all local 100 brokenDump f_2[1] f_2[2] f_2[3] +dump_modify 2 header no + +run 6000 diff --git a/examples/bpm/impact/log.30Jul2021.pour.g++1.4 b/examples/bpm/impact/log.30Jul2021.pour.g++1.4 new file mode 100644 index 0000000000..50d90788c6 --- /dev/null +++ b/examples/bpm/impact/log.30Jul2021.pour.g++1.4 @@ -0,0 +1,202 @@ +LAMMPS (30 Jul 2021) +units lj +dimension 3 +boundary m m m +atom_style sphere/bpm +special_bonds lj 0.0 1.0 1.0 coul 0.0 1.0 1.0 +newton on off +comm_modify vel yes cutoff 2.6 +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block -5 15 -20 20 -20 20 +create_box 1 box bond/types 2 extra/bond/per/atom 20 extra/special/per/atom 50 +Created orthogonal box = (-7.9370053 -31.748021 -31.748021) to (23.811016 31.748021 31.748021) + 1 by 2 by 2 MPI processor grid + +region disk cylinder x 0.0 0.0 20.0 -0.5 0.5 +create_atoms 1 region disk +Created 7527 atoms + using lattice units in orthogonal box = (-7.9370053 -31.748021 -31.748021) to (23.811016 31.748021 31.748021) + create_atoms CPU = 0.002 seconds +group plate region disk +7527 atoms in group plate + +region ball sphere 8.0 0.0 0.0 6.0 +create_atoms 1 region ball +Created 3589 atoms + using lattice units in orthogonal box = (-7.9370053 -31.748021 -31.748021) to (23.811016 31.748021 31.748021) + create_atoms CPU = 0.001 seconds +group projectile region ball +3589 atoms in group projectile + +displace_atoms all random 0.1 0.1 0.1 134598738 +Displacing atoms ... + +neighbor 1.0 bin +pair_style gran/hooke/history 1.0 NULL 0.5 NULL 0.1 1 +bond_style bpm/rotational store/local 2 time id1 id2 +pair_coeff 1 1 +bond_coeff 1 1.0 0.2 0.02 0.02 0.05 0.01 0.005 0.005 0.1 0.02 0.002 0.002 +bond_coeff 2 1.0 0.2 0.02 0.02 0.20 0.04 0.020 0.020 0.1 0.02 0.002 0.002 + +fix 1 all nve/sphere/bpm +fix 2 all store/local 100 3 +fix 3 all update/special/bonds + +create_bonds many plate plate 1 0.0 1.5 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2.6 + binsize = 1, bins = 32 64 64 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) command create_bonds, occasional + attributes: full, newton on + pair build: full/bin + stencil: full/bin/3d + bin: standard + (2) pair gran/hooke/history, perpetual + attributes: half, newton on, size, history + pair build: half/size/bin/newton + stencil: half/bin/3d + bin: standard +Added 38551 bonds, new total = 38551 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 1 1 + 15 = max # of 1-2 neighbors + 101 = max # of special neighbors + special bonds CPU = 0.001 seconds +create_bonds many projectile projectile 2 0.0 1.5 +Added 21869 bonds, new total = 60420 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 1 1 + 16 = max # of 1-2 neighbors + 101 = max # of special neighbors + special bonds CPU = 0.002 seconds +change_box all boundary s s s +Changing box ... + +neighbor 0.3 bin +special_bonds lj 0.0 1.0 1.0 coul 1.0 1.0 1.0 + +velocity projectile set -0.05 0.0 0.0 +compute nbond all nbond/atom +compute tbond all reduce sum c_nbond + +timestep 0.05 +thermo_style custom step ke pe pxx pyy pzz c_tbond +thermo 100 +dump 1 all custom 100 atomDump id radius x y z c_nbond + +dump 2 all local 100 brokenDump f_2[1] f_2[2] f_2[3] +dump_modify 2 header no + +run 6000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.3 + ghost atom cutoff = 2.6 + binsize = 0.65, bins = 36 97 97 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair gran/hooke/history, perpetual + attributes: half, newton on, size, history + pair build: half/size/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 34.27 | 34.28 | 34.28 Mbytes +Step KinEng PotEng Pxx Pyy Pzz c_tbond + 0 0.00053248439 -5.4354084 0.00012848545 -1.0639387e-19 1.5819554e-19 10.870817 + 100 0.00053248439 -5.4354084 0.00013017373 1.1334839e-12 1.784281e-12 10.870817 + 200 0.00053248439 -5.4354084 0.00013279102 1.6787387e-12 5.4953548e-13 10.870817 + 300 0.00053248439 -5.4354084 0.00013459514 3.0577302e-12 -1.2088316e-12 10.870817 + 400 0.00053248439 -5.4354084 0.00013739515 9.7326931e-13 1.1562543e-12 10.870817 + 500 0.0005311195 -5.4353511 0.00013532545 -1.8468866e-06 -1.6585907e-06 10.870817 + 600 0.00051833989 -5.4288362 7.1725873e-05 -1.6444182e-05 -1.9715516e-05 10.860022 + 700 0.00050552886 -5.3985398 -2.3212715e-05 -1.3937832e-05 -1.9091149e-05 10.805955 + 800 0.00050518224 -5.3616112 8.2515921e-05 2.6973287e-05 2.0513255e-05 10.735516 + 900 0.00050396335 -5.3458995 0.00019263348 -3.7564641e-05 -4.5902247e-05 10.699172 + 1000 0.00049399705 -5.3356803 8.3780211e-05 -3.900811e-05 -3.7974569e-05 10.677852 + 1100 0.00047949984 -5.3177445 -3.3039707e-05 7.3302691e-05 9.1425255e-05 10.645196 + 1200 0.0004778277 -5.2918722 2.5525662e-05 -7.3957522e-06 -1.0428816e-06 10.596168 + 1300 0.00047175855 -5.2622229 0.00016622071 -7.5895427e-05 -7.3668463e-05 10.536884 + 1400 0.00047346655 -5.2357068 0.00013088251 3.8629925e-05 4.7370005e-05 10.484257 + 1500 0.00047030222 -5.2110028 2.0138342e-05 0.00014344934 0.00014572537 10.43289 + 1600 0.00047120889 -5.1944302 8.0308725e-05 9.7652665e-05 9.2786939e-05 10.397265 + 1700 0.00046169345 -5.1800484 0.00015698427 -1.2415417e-05 -2.2822524e-05 10.370457 + 1800 0.00045838981 -5.1581008 6.4666951e-05 -2.044593e-05 -3.1699628e-05 10.327726 + 1900 0.00045723383 -5.1435986 7.4830972e-06 2.8528283e-05 9.5685497e-06 10.29615 + 2000 0.00045822947 -5.1339093 8.8355461e-05 2.4391936e-05 2.6856807e-06 10.276268 + 2100 0.00045635704 -5.123239 0.00014447351 -1.885824e-05 -2.5038419e-05 10.252789 + 2200 0.0004531016 -5.1193556 4.9062089e-05 -4.1290134e-05 -2.8125502e-05 10.245682 + 2300 0.00044750986 -5.1059583 -1.3106261e-05 -6.3125644e-05 -3.3287217e-05 10.221303 + 2400 0.00044828631 -5.08466 9.1580692e-05 -3.8583903e-05 -5.1373805e-05 10.177942 + 2500 0.00044674619 -5.0736124 0.00011856396 4.6266072e-06 -1.5907979e-05 10.153203 + 2600 0.00044727275 -5.0614096 5.295308e-05 6.0578952e-05 5.7167864e-05 10.128553 + 2700 0.00044110051 -5.0507956 1.8440804e-05 5.4883922e-05 6.3982178e-05 10.106153 + 2800 0.00043633042 -5.0426937 8.1816485e-05 -1.5431256e-06 -1.855006e-05 10.08996 + 2900 0.00043176823 -5.0356307 0.00012046457 4.4651701e-05 2.7620283e-06 10.075387 + 3000 0.00043218951 -5.027846 3.2574549e-05 7.4433525e-05 4.6834269e-05 10.059554 + 3100 0.00043256828 -5.0161104 3.3101063e-05 4.6551359e-05 5.6531167e-05 10.036164 + 3200 0.0004332929 -5.0068366 8.9512897e-05 -5.7060048e-06 -2.5891142e-06 10.018172 + 3300 0.00043157298 -5.0008275 8.4139723e-05 -3.6940688e-05 -5.1910847e-05 10.005218 + 3400 0.000431398 -4.9965161 2.5625084e-05 1.1433716e-05 6.4926012e-06 9.9965815 + 3500 0.00043011473 -4.9928073 2.7095736e-05 -7.7339585e-06 7.844574e-06 9.9891148 + 3600 0.00042888594 -4.9847529 7.7453653e-05 -4.6984476e-05 -3.5038838e-05 9.9747211 + 3700 0.00042753057 -4.9765311 6.8775078e-05 -3.1077337e-05 -3.3804378e-05 9.9585282 + 3800 0.00042500059 -4.9705379 1.4686991e-05 -2.1799517e-05 -1.2214392e-05 9.9471033 + 3900 0.00042443518 -4.9635965 2.9590319e-05 -7.5174838e-06 9.4138716e-06 9.9336092 + 4000 0.00042354431 -4.9575067 7.497612e-05 -2.241558e-05 -1.7795282e-05 9.9216445 + 4100 0.00042603308 -4.937097 4.8886365e-05 -1.065802e-05 -2.4723829e-05 9.8824217 + 4200 0.00042476916 -4.926145 1.9200413e-05 1.0927038e-05 3.1855248e-06 9.8600216 + 4300 0.00042485728 -4.918146 3.0086129e-05 -8.6292641e-06 2.1921266e-06 9.8440986 + 4400 0.00042494366 -4.9099091 6.2777705e-05 -5.4921818e-06 -7.6169646e-06 9.8263764 + 4500 0.0004275409 -4.8995178 4.7617152e-05 2.1335231e-06 1.1579137e-06 9.8055056 + 4600 0.00042662895 -4.8820208 1.084188e-05 -1.5696264e-06 1.1310734e-05 9.7706909 + 4700 0.00042734689 -4.8725198 3.7425941e-05 -4.439827e-06 1.13299e-05 9.7511695 + 4800 0.00042900821 -4.8540514 5.4751797e-05 -1.1417464e-05 -8.8084486e-06 9.7147355 + 4900 0.00043023872 -4.8363433 3.3053643e-05 3.2468406e-06 -6.4727375e-06 9.6776718 + 5000 0.00043199875 -4.8198092 1.8345516e-05 8.4946117e-06 5.6309681e-06 9.6456459 + 5100 0.00044223594 -4.7778052 3.0243074e-05 -5.0316681e-06 -3.9518237e-06 9.5634221 + 5200 0.00044479909 -4.7640293 4.8598154e-05 -6.7947105e-06 -1.5950295e-05 9.5343649 + 5300 0.0004454718 -4.755521 2.7021591e-05 4.8540854e-06 -5.1116404e-06 9.5168226 + 5400 0.00044509902 -4.7442744 1.5098441e-05 9.1872595e-06 1.0269456e-05 9.4952321 + 5500 0.00044706883 -4.7308865 3.2631779e-05 1.097946e-06 5.8901266e-06 9.4690536 + 5600 0.00045084112 -4.7115078 3.7164777e-05 -2.2594948e-06 -5.1676349e-06 9.4311803 + 5700 0.00045327828 -4.6989042 2.2566508e-05 2.2741586e-06 8.6663706e-07 9.404552 + 5800 0.00046103079 -4.6780119 1.4582664e-05 1.2169813e-06 8.2506998e-06 9.3626304 + 5900 0.00046315911 -4.6539134 2.7960455e-05 -5.7750919e-06 1.1483488e-08 9.313692 + 6000 0.00046381574 -4.6376345 3.2506838e-05 -1.1407228e-07 -5.8332064e-06 9.2804066 +Loop time of 26.8573 on 4 procs for 6000 steps with 11116 atoms + +Performance: 965099.761 tau/day, 223.403 timesteps/s +98.4% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.24862 | 0.26655 | 0.28715 | 3.1 | 0.99 +Bond | 18.756 | 20.055 | 21.432 | 25.3 | 74.67 +Neigh | 0.68191 | 0.68601 | 0.69029 | 0.4 | 2.55 +Comm | 1.6547 | 3.1706 | 4.5875 | 69.7 | 11.81 +Output | 0.3381 | 0.33879 | 0.34058 | 0.2 | 1.26 +Modify | 2.0658 | 2.1974 | 2.3512 | 7.6 | 8.18 +Other | | 0.1428 | | | 0.53 + +Nlocal: 2779.00 ave 3444 max 2189 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Nghost: 1160.25 ave 1335 max 985 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 10709.5 ave 13715 max 8243 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 42838 +Ave neighs/atom = 3.8537244 +Ave special neighs/atom = 9.2786974 +Neighbor list builds = 402 +Dangerous builds = 0 + +Total wall time: 0:00:26 diff --git a/examples/bpm/pour/log.30Jul2021.pour.g++.1 b/examples/bpm/pour/log.30Jul2021.pour.g++.1 new file mode 100644 index 0000000000..eec316e8ae --- /dev/null +++ b/examples/bpm/pour/log.30Jul2021.pour.g++.1 @@ -0,0 +1,1090 @@ +LAMMPS (30 Jul 2021) +units lj +dimension 3 +boundary m m m +atom_style sphere/bpm +special_bonds lj 0.0 1.0 1.0 coul 1.0 1.0 1.0 +newton on off +comm_modify vel yes cutoff 3.3 +region box block -15 15 -15 15 0 60.0 +create_box 1 box bond/types 1 extra/bond/per/atom 15 extra/special/per/atom 50 +Created orthogonal box = (-15.000000 -15.000000 0.0000000) to (15.000000 15.000000 60.000000) + 1 by 1 by 1 MPI processor grid + +molecule my_mol "rect.mol" +Read molecule template my_mol: + 1 molecules + 63 atoms with max type 1 + 297 bonds with max type 1 + 0 angles with max type 0 + 0 dihedrals with max type 0 + 0 impropers with max type 0 +region wall_cyl cylinder z 0.0 0.0 10.0 EDGE EDGE side in +region dropzone cylinder z 0.0 0.0 10.0 40.0 50.0 side in + +pair_style gran/hertz/history 1.0 NULL 0.5 NULL 0.1 1 +bond_style bpm/rotational +pair_coeff 1 1 +bond_coeff 1 1.0 0.2 0.01 0.01 2.0 0.4 0.02 0.02 0.2 0.04 0.002 0.002 + +compute nbond all nbond/atom +compute tbond all reduce sum c_nbond +compute_modify thermo_temp dynamic/dof yes + +fix 1 all wall/gran hertz/history 1.0 NULL 0.5 NULL 0.1 1 zplane 0.0 NULL +fix 2 all wall/gran/region hertz/history 1.0 NULL 0.5 NULL 0.1 1 region wall_cyl +fix 3 all gravity 1e-4 vector 0 0 -1 +fix 4 all deposit 40 0 1500 712511343 mol my_mol region dropzone near 2.0 vz -0.05 -0.05 +fix 5 all nve/sphere/bpm +fix 6 all update/special/bonds + +timestep 0.05 +thermo_style custom step ke pe pxx pyy pzz c_tbond +thermo 100 +dump 1 all custom 500 atomDump id radius x y z c_nbond mol + +run 100000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.3 + ghost atom cutoff = 3.3 + binsize = 0.65, bins = 47 47 93 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair gran/hertz/history, perpetual + attributes: half, newton on, size, history + pair build: half/size/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.510 | 7.510 | 7.510 Mbytes +Step KinEng PotEng Pxx Pyy Pzz c_tbond + 0 -0 0 0 0 0 0 + 100 0.0018350004 -4.7142847 -1.4952358e-05 -1.3419249e-05 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+ 99600 1.2026e-07 -4.7142857 -1.4783678e-05 -1.5936741e-05 -1.5045878e-05 9.4285714 + 99700 1.0682618e-07 -4.7142857 -1.4722651e-05 -1.6094168e-05 -1.5037704e-05 9.4285714 + 99800 1.0135835e-07 -4.7142857 -1.4653152e-05 -1.6166665e-05 -1.5083701e-05 9.4285714 + 99900 1.0408582e-07 -4.7142857 -1.4564358e-05 -1.6121388e-05 -1.5103438e-05 9.4285714 + 100000 1.0680034e-07 -4.7142857 -1.4507587e-05 -1.604874e-05 -1.5136253e-05 9.4285714 +Loop time of 290.919 on 1 procs for 100000 steps with 2520 atoms + +Performance: 1484950.148 tau/day, 343.738 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 | 5.4111 | 5.4111 | 5.4111 | 0.0 | 1.86 +Bond | 255.11 | 255.11 | 255.11 | 0.0 | 87.69 +Neigh | 4.7124 | 4.7124 | 4.7124 | 0.0 | 1.62 +Comm | 0.12616 | 0.12616 | 0.12616 | 0.0 | 0.04 +Output | 0.61128 | 0.61128 | 0.61128 | 0.0 | 0.21 +Modify | 24.262 | 24.262 | 24.262 | 0.0 | 8.34 +Other | | 0.6856 | | | 0.24 + +Nlocal: 2520.00 ave 2520 max 2520 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0.00000 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 9690.00 ave 9690 max 9690 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 9690 +Ave neighs/atom = 3.8452381 +Ave special neighs/atom = 36.317460 +Neighbor list builds = 5077 +Dangerous builds = 354 +Total wall time: 0:04:50 diff --git a/examples/bpm/pour/pour_bpm.lmp b/examples/bpm/pour/pour_bpm.lmp new file mode 100644 index 0000000000..bb582413c3 --- /dev/null +++ b/examples/bpm/pour/pour_bpm.lmp @@ -0,0 +1,36 @@ +units lj +dimension 3 +boundary m m m +atom_style sphere/bpm +special_bonds lj 0.0 1.0 1.0 coul 1.0 1.0 1.0 +newton on off +comm_modify vel yes cutoff 3.3 +region box block -15 15 -15 15 0 60.0 +create_box 1 box bond/types 1 extra/bond/per/atom 15 extra/special/per/atom 50 + +molecule my_mol "rect.mol" +region wall_cyl cylinder z 0.0 0.0 10.0 EDGE EDGE side in +region dropzone cylinder z 0.0 0.0 10.0 40.0 50.0 side in + +pair_style gran/hertz/history 1.0 NULL 0.5 NULL 0.1 1 +bond_style bpm/rotational +pair_coeff 1 1 +bond_coeff 1 1.0 0.2 0.01 0.01 2.0 0.4 0.02 0.02 0.2 0.04 0.002 0.002 + +compute nbond all nbond/atom +compute tbond all reduce sum c_nbond +compute_modify thermo_temp dynamic/dof yes + +fix 1 all wall/gran hertz/history 1.0 NULL 0.5 NULL 0.1 1 zplane 0.0 NULL +fix 2 all wall/gran/region hertz/history 1.0 NULL 0.5 NULL 0.1 1 region wall_cyl +fix 3 all gravity 1e-4 vector 0 0 -1 +fix 4 all deposit 40 0 1500 712511343 mol my_mol region dropzone near 2.0 vz -0.05 -0.05 +fix 5 all nve/sphere/bpm +fix 6 all update/special/bonds + +timestep 0.05 +thermo_style custom step ke pe pxx pyy pzz c_tbond +thermo 100 +#dump 1 all custom 500 atomDump id radius x y z c_nbond mol + +run 100000 diff --git a/examples/bpm/pour/rect.mol b/examples/bpm/pour/rect.mol new file mode 100644 index 0000000000..16edb17682 --- 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1 58 62 +291 1 59 60 +292 1 59 63 +293 1 60 62 +294 1 60 63 +295 1 61 62 +296 1 61 63 +297 1 62 63 diff --git a/src/BPM/bond_bpm_rotational.cpp b/src/BPM/bond_bpm_rotational.cpp index bee7a69b6a..4268655ca1 100644 --- a/src/BPM/bond_bpm_rotational.cpp +++ b/src/BPM/bond_bpm_rotational.cpp @@ -36,11 +36,6 @@ using namespace LAMMPS_NS; using namespace MathExtra; - - - - -#include "update.h" /* ---------------------------------------------------------------------- */ BondBPMRotational::BondBPMRotational(LAMMPS *lmp) : BondBPM(lmp) @@ -199,10 +194,10 @@ void BondBPMRotational::compute(int eflag, int vflag) int i1,i2,itmp,m,n,type,itype,jtype; double evdwl,fpair,rsq,ebond; double q1[4], q2[4], r[3], r0[3]; - double r0_mag, r_mag, r_mag_inv, Fr_mag, Fs_mag; + double r0_mag, r_mag, r_mag_inv, Fr, Fs_mag; double Tt_mag, Tb_mag; double force1on2[3], torque1on2[3], torque2on1[3]; - double breaking, smooth, smooth_sq; + double breaking, smooth; double rhat[3], wn1[3], wn2[3], wxn1[3], wxn2[3], vroll[3]; double w1dotr, w2dotr, v1dotr, v2dotr; double vn1[3], vn2[3], vt1[3], vt2[3], tmp[3], s1[3], s2[3], tdamp[3]; @@ -212,7 +207,8 @@ void BondBPMRotational::compute(int eflag, int vflag) double q21[4], qp21[4], Tbp[3], Ttp[3]; double Tsp[3], Fsp[3], Tt[3], Tb[3], Ts[3], F_rot[3], T_rot[3]; double mq[4], mqinv[4], Ttmp[3], Ftmp[3], qtmp[4]; - double r0_dot_rb, gamma, c, psi, theta, sin_phi, cos_phi, temp, mag_in_plane, mag_out_plane; + double r0_dot_rb, gamma, c, psi, theta, sin_phi, cos_phi, temp; + double mag_in_plane, mag_out_plane; ev_init(eflag,vflag); @@ -291,9 +287,9 @@ void BondBPMRotational::compute(int eflag, int vflag) // Calculate normal forces, rb = bond vector in particle 1's frame MathExtra::qconjugate(q2, q2inv); MathExtra::quatrotvec(q2inv, r, rb); - Fr_mag = Kr[type]*(r_mag - r0_mag); + Fr = Kr[type]*(r_mag - r0_mag); - MathExtra::scale3(Fr_mag*r_mag_inv, rb, F_rot); + MathExtra::scale3(Fr*r_mag_inv, rb, F_rot); // Calculate forces due to tangential displacements (no rotation) r0_dot_rb = dot3(r0, rb); @@ -435,10 +431,8 @@ void BondBPMRotational::compute(int eflag, int vflag) // Check if bond breaks // ------------------------------------------------------// - if (r_mag < r0_mag) - breaking = Fs_mag/Fcs[type] + Tb_mag/Tcb[type] + Tt_mag/Tct[type]; - else - breaking = Fr_mag/Fcr[type] + Fs_mag/Fcs[type] + Tb_mag/Tcb[type] + Tt_mag/Tct[type]; + breaking = Fs_mag/Fcs[type] + Tb_mag/Tcb[type] + Tt_mag/Tct[type]; + if (Fr > 0.0) breaking += Fr/Fcr[type]; if (breaking >= 1.0) { bondlist[n][2] = 0; @@ -446,11 +440,11 @@ void BondBPMRotational::compute(int eflag, int vflag) continue; } - smooth = 1.0 - breaking; - smooth_sq = smooth*smooth; + smooth = breaking*breaking; + smooth = 1.0 - smooth*smooth; // Not actual energy, just a handy metric - if (eflag) ebond = -smooth_sq; + if (eflag) ebond = -smooth; // ------------------------------------------------------// // Calculate damping using formulation in @@ -524,26 +518,26 @@ void BondBPMRotational::compute(int eflag, int vflag) // ------------------------------------------------------// if (newton_bond || i1 < nlocal) { - f[i1][0] -= force1on2[0]*smooth_sq; - f[i1][1] -= force1on2[1]*smooth_sq; - f[i1][2] -= force1on2[2]*smooth_sq; + f[i1][0] -= force1on2[0]*smooth; + f[i1][1] -= force1on2[1]*smooth; + f[i1][2] -= force1on2[2]*smooth; - torque[i1][0] += torque2on1[0]*smooth_sq; - torque[i1][1] += torque2on1[1]*smooth_sq; - torque[i1][2] += torque2on1[2]*smooth_sq; + torque[i1][0] += torque2on1[0]*smooth; + torque[i1][1] += torque2on1[1]*smooth; + torque[i1][2] += torque2on1[2]*smooth; } if (newton_bond || i2 < nlocal) { - f[i2][0] += force1on2[0]*smooth_sq; - f[i2][1] += force1on2[1]*smooth_sq; - f[i2][2] += force1on2[2]*smooth_sq; + f[i2][0] += force1on2[0]*smooth; + f[i2][1] += force1on2[1]*smooth; + f[i2][2] += force1on2[2]*smooth; - torque[i2][0] += torque1on2[0]*smooth_sq; - torque[i2][1] += torque1on2[1]*smooth_sq; - torque[i2][2] += torque1on2[2]*smooth_sq; + torque[i2][0] += torque1on2[0]*smooth; + torque[i2][1] += torque1on2[1]*smooth; + torque[i2][2] += torque1on2[2]*smooth; } - if (evflag) ev_tally(i1,i2,nlocal,newton_bond,ebond,Fr_mag,r[0],r[1],r[2]); + if (evflag) ev_tally(i1,i2,nlocal,newton_bond,ebond,Fr*smooth,r[0],r[1],r[2]); } } diff --git a/src/GRANULAR/pair_gran_hertz_history.cpp b/src/GRANULAR/pair_gran_hertz_history.cpp index c45b535d6f..85cbb51f90 100644 --- a/src/GRANULAR/pair_gran_hertz_history.cpp +++ b/src/GRANULAR/pair_gran_hertz_history.cpp @@ -89,6 +89,7 @@ void PairGranHertzHistory::compute(int eflag, int vflag) int *mask = atom->mask; int nlocal = atom->nlocal; int newton_pair = force->newton_pair; + double *special_lj = force->special_lj; inum = list->inum; ilist = list->ilist; diff --git a/src/GRANULAR/pair_gran_hooke.cpp b/src/GRANULAR/pair_gran_hooke.cpp index 11c867cd81..5efa43b03e 100644 --- a/src/GRANULAR/pair_gran_hooke.cpp +++ b/src/GRANULAR/pair_gran_hooke.cpp @@ -82,6 +82,7 @@ void PairGranHooke::compute(int eflag, int vflag) int *mask = atom->mask; int nlocal = atom->nlocal; int newton_pair = force->newton_pair; + double *special_lj = force->special_lj; inum = list->inum; ilist = list->ilist; diff --git a/src/GRANULAR/pair_gran_hooke_history.cpp b/src/GRANULAR/pair_gran_hooke_history.cpp index 5732619616..4dd2147d39 100644 --- a/src/GRANULAR/pair_gran_hooke_history.cpp +++ b/src/GRANULAR/pair_gran_hooke_history.cpp @@ -151,6 +151,7 @@ void PairGranHookeHistory::compute(int eflag, int vflag) int *mask = atom->mask; int nlocal = atom->nlocal; int newton_pair = force->newton_pair; + double *special_lj = force->special_lj; inum = list->inum; ilist = list->ilist; diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp index d82423b05e..ccfbea5b1f 100644 --- a/src/GRANULAR/pair_granular.cpp +++ b/src/GRANULAR/pair_granular.cpp @@ -222,6 +222,7 @@ void PairGranular::compute(int eflag, int vflag) double *rmass = atom->rmass; int *mask = atom->mask; int nlocal = atom->nlocal; + double *special_lj = force->special_lj; inum = list->inum; ilist = list->ilist; diff --git a/src/Makefile b/src/Makefile index 808476979a..cb0256167b 100644 --- a/src/Makefile +++ b/src/Makefile @@ -53,7 +53,7 @@ PACKAGE = \ awpmd \ bocs \ body \ - bpm \ + bpm \ brownian \ cg-dna \ cg-sdk \ @@ -148,8 +148,8 @@ PACKMOST = \ asphere \ bocs \ body \ - bpm - brownian \ + bpm \ + brownian \ cg-dna \ cg-sdk \ class2 \ diff --git a/src/fix_neigh_history.cpp b/src/fix_neigh_history.cpp index 2e5c15d7ba..6f35ea73e6 100644 --- a/src/fix_neigh_history.cpp +++ b/src/fix_neigh_history.cpp @@ -628,12 +628,14 @@ void FixNeighHistory::post_neighbor() if (use_bit_flag) { rflag = histmask(j) | pair->beyond_contact; - j &= NEIGHMASK; + j &= HISTMASK; jlist[jj] = j; } else { rflag = 1; - j &= NEIGHMASK; } + + // Remove special bond bits + j &= NEIGHMASK; // rflag = 1 if r < radsum in npair_size() method or if pair interactions extend further // preserve neigh history info if tag[j] is in old-neigh partner list diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp index 63023f110e..605e25525e 100644 --- a/src/fix_property_atom.cpp +++ b/src/fix_property_atom.cpp @@ -553,7 +553,7 @@ void FixPropertyAtom::copy_arrays(int i, int j, int /*delflag*/) else if (styles[nv] == IVEC) { atom->ivector[index[nv]][j] = atom->ivector[index[nv]][i]; atom->ivector[index[nv]][i] = 0; - } else if (styles[nv] == DVEC) + } else if (styles[nv] == DVEC) { atom->dvector[index[nv]][j] = atom->dvector[index[nv]][i]; atom->dvector[index[nv]][i] = 0.0; } else if (styles[nv] == IARRAY) { diff --git a/src/lmptype.h b/src/lmptype.h index b188e4b7e7..7cfa2d66ea 100644 --- a/src/lmptype.h +++ b/src/lmptype.h @@ -62,6 +62,7 @@ namespace LAMMPS_NS { #define SBBITS 30 #define HISTBITS 29 #define NEIGHMASK 0x1FFFFFFF +#define HISTMASK 0xDFFFFFFF // default to 32-bit smallint and other ints, 64-bit bigint