diff --git a/doc/src/Examples.rst b/doc/src/Examples.rst index 683cbd0500..d80fc8aa4c 100644 --- a/doc/src/Examples.rst +++ b/doc/src/Examples.rst @@ -54,7 +54,7 @@ Lowercase directories +-------------+------------------------------------------------------------------+ | body | body particles, 2d system | +-------------+------------------------------------------------------------------+ -| bpm | BPM simulations of pouring elastic grains and plate impact | +| bpm | simulations of solid elastic/plastic deformation and fracture | +-------------+------------------------------------------------------------------+ | cmap | CMAP 5-body contributions to CHARMM force field | +-------------+------------------------------------------------------------------+ diff --git a/doc/src/bond_bpm_spring.rst b/doc/src/bond_bpm_spring.rst index cde447825a..4d958a2a1e 100644 --- a/doc/src/bond_bpm_spring.rst +++ b/doc/src/bond_bpm_spring.rst @@ -141,7 +141,8 @@ calculated using bond lengths squared and the cube root in the above equation is accordingly replaced with a square root. This approximation assumes bonds are evenly distributed on a spherical surface and neglects constant prefactors which are irrelevant since only the ratio of volumes matters. This term may be -used to adjust the Poisson's ratio. +used to adjust the Poisson's ratio. See the simulation in the +examples/bpm/poissons_ratio directory for a demonstration of this effect. If a bond is broken (or created), :math:`V_{0,i}` is updated by subtracting (or adding) that bond's contribution. diff --git a/examples/bpm/poissons_ratio/in.bpm.poissons_ratio b/examples/bpm/poissons_ratio/in.bpm.poissons_ratio new file mode 100644 index 0000000000..4f31291a6a --- /dev/null +++ b/examples/bpm/poissons_ratio/in.bpm.poissons_ratio @@ -0,0 +1,90 @@ +# Squish three pillars with different Poisson's ratios +# going from nearly incompressible to auxetic +# from left to right, nu ~ 0.5, 0.25, 0, <0 +# calibration from DOI: 10.1039/d3sm01373a + +units lj +dimension 3 +boundary p p s +atom_style bond +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 1.41 +region box block 0 20 -10 10 -1 21 units box +create_box 4 box bond/types 4 extra/bond/per/atom 20 extra/special/per/atom 50 +mass * 1.0 + +# Create initial disordered geometry somewhat near jamming + +region pillar cylinder z 10.0 0.0 7.0 0.0 20.0 units box +region pillarw cylinder z 10.0 0.0 8.0 -1.0 21.0 units box +create_atoms 1 region pillar + +velocity all create 0.1 345910 + +pair_style bpm/spring +pair_coeff * * 1.0 1.0 1.0 + +fix 1 all nve +fix wtemp all wall/region pillarw harmonic 1.0 1.0 1.0 + +thermo_style custom step ke pe pxx pyy pzz +thermo 100 + +timestep 0.1 +run 20000 +unfix wtemp + +# Replicate cylinder and add bonds + +replicate 4 1 1 + +region r1 block 0.0 20.0 EDGE EDGE EDGE EDGE side in units box +region r2 block 20.0 40.0 EDGE EDGE EDGE EDGE side in units box +region r3 block 40.0 60.0 EDGE EDGE EDGE EDGE side in units box +region r4 block 60.0 80.0 EDGE EDGE EDGE EDGE side in units box + +group p1 region r1 +group p2 region r2 +group p3 region r3 +group p4 region r4 + +set group p2 type 2 +set group p3 type 3 +set group p4 type 4 + +velocity all set 0.0 0.0 0.0 +neighbor 1.0 bin + +create_bonds many p1 p1 1 0.0 1.5 +create_bonds many p2 p2 2 0.0 1.5 +create_bonds many p3 p3 3 0.0 1.5 +create_bonds many p4 p4 4 0.0 1.5 + +neighbor 0.3 bin +special_bonds lj 0.0 1.0 1.0 coul 1.0 1.0 1.0 + +bond_style bpm/spring break no smooth no volume/factor yes +bond_coeff 1 1.0 0 1.0 -0.8 +bond_coeff 2 1.0 0 1.0 0.0 +bond_coeff 3 1.0 0 1.0 2.0 +bond_coeff 4 1.0 0 1.0 10.0 + +# squish + +region b block EDGE EDGE EDGE EDGE -1.0 2.0 units box +region t block EDGE EDGE EDGE EDGE 18.0 21.0 units box +group bot region b +group top region t + +velocity top set 0.0 0.0 -0.0025 +fix 2 bot setforce 0.0 0.0 0.0 +fix 3 top setforce 0.0 0.0 0.0 + +compute zmax all reduce max z + +thermo_style custom step ke pe pxx pyy pzz c_zmax +#dump 1 all custom 100 atomDump id type x y z + +run 10000 diff --git a/examples/bpm/poissons_ratio/log.19Nov2024.bpm.poissons_ratio.g++.1 b/examples/bpm/poissons_ratio/log.19Nov2024.bpm.poissons_ratio.g++.1 new file mode 100644 index 0000000000..e4a95e2b70 --- /dev/null +++ b/examples/bpm/poissons_ratio/log.19Nov2024.bpm.poissons_ratio.g++.1 @@ -0,0 +1,635 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1028-g800a5f6310-modified) +# Squish three pillars with different Poisson's ratios +# from left to right, nu ~ 0.5, nu = 0.25 nu ~ 0, nu << 0 + +units lj +dimension 3 +boundary p p s +atom_style bond +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 1.41 +Lattice spacing in x,y,z = 1.4156209 1.4156209 1.4156209 +region box block 0 20 -10 10 -1 21 units box +create_box 4 box bond/types 4 extra/bond/per/atom 20 extra/special/per/atom 50 +Created orthogonal box = (0 -10 -1) to (20 10 21) + 1 by 1 by 1 MPI processor grid +mass * 1.0 + +# Create roughly jammed initial disordered geometry + +region pillar cylinder z 10.0 0.0 7.0 0.0 20.0 units box +region pillarw cylinder z 10.0 0.0 8.0 -1.0 21.0 units box +create_atoms 1 region pillar +Created 4348 atoms + using lattice units in orthogonal box = (0 -10 -1.0022) to (20 10 21.0022) + create_atoms CPU = 0.001 seconds + +velocity all create 0.1 345910 + +pair_style bpm/spring +pair_coeff * * 1.0 1.0 1.0 + +fix 1 all nve +fix wtemp all wall/region pillarw harmonic 1.0 1.0 1.0 + +thermo_style custom step ke pe pxx pyy pzz +thermo 100 + +timestep 0.1 +run 20000 +Generated 0 of 6 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 = 1.3 + ghost atom cutoff = 2.6 + binsize = 0.65, bins = 31 31 34 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair bpm/spring, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 9.863 | 9.863 | 9.863 Mbytes + Step KinEng PotEng Pxx Pyy Pzz + 0 0.1499655 0 0.055275974 0.054026613 0.05516469 + 100 0.0045460156 0.0041409796 0.020750379 0.02025897 0.02055488 + 200 0.0013178069 0.0013493823 0.011925094 0.011431479 0.012133526 + 300 0.00061239509 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6.6606975e-05 6.3318574e-05 5.3065953e-05 + 14700 2.2058311e-05 5.4197187e-08 6.5636138e-05 6.2862183e-05 5.1216722e-05 + 14800 2.2056992e-05 5.3753302e-08 6.4166876e-05 6.2347682e-05 5.1644619e-05 + 14900 2.2055144e-05 5.3731475e-08 6.2886449e-05 6.2665027e-05 5.1085737e-05 + 15000 2.2055534e-05 5.1421678e-08 6.3216438e-05 6.2497955e-05 4.9420052e-05 + 15100 2.2053654e-05 5.02402e-08 6.185253e-05 6.1020856e-05 4.8961501e-05 + 15200 2.2052236e-05 4.9076779e-08 6.1894516e-05 5.8658526e-05 4.9270802e-05 + 15300 2.2050986e-05 4.8464692e-08 6.1632248e-05 5.939126e-05 4.7954422e-05 + 15400 2.2050221e-05 4.7362506e-08 5.9932389e-05 5.8619584e-05 4.8571134e-05 + 15500 2.2049702e-05 4.5776499e-08 5.9343369e-05 5.6908271e-05 4.5799128e-05 + 15600 2.2046842e-05 4.6074337e-08 6.0035433e-05 5.8667997e-05 4.6172612e-05 + 15700 2.2046262e-05 4.542862e-08 5.8703316e-05 5.7704418e-05 4.6189812e-05 + 15800 2.204616e-05 4.3329814e-08 5.6689179e-05 5.6845301e-05 4.5918735e-05 + 15900 2.2044466e-05 4.3332045e-08 5.806419e-05 5.6030356e-05 4.5166944e-05 + 16000 2.2043425e-05 4.2921122e-08 5.6716404e-05 5.5927539e-05 4.5500189e-05 + 16100 2.2041966e-05 4.1774604e-08 5.6210966e-05 5.4580522e-05 4.4615956e-05 + 16200 2.2041126e-05 4.1198995e-08 5.6314084e-05 5.5538584e-05 4.3793702e-05 + 16300 2.2040394e-05 4.0405671e-08 5.6049147e-05 5.5461464e-05 4.1884999e-05 + 16400 2.2040538e-05 3.8384306e-08 5.4398726e-05 5.3601303e-05 4.2580325e-05 + 16500 2.2039103e-05 3.8153339e-08 5.46254e-05 5.3390447e-05 4.2089044e-05 + 16600 2.2036976e-05 3.8358477e-08 5.2955748e-05 5.3742853e-05 4.1975739e-05 + 16700 2.20354e-05 3.8227046e-08 5.3241934e-05 5.2684751e-05 4.1815545e-05 + 16800 2.2034486e-05 3.7612842e-08 5.3915367e-05 5.3101063e-05 3.9996576e-05 + 16900 2.2033757e-05 3.6901749e-08 5.324896e-05 5.2020981e-05 4.0209668e-05 + 17000 2.2032483e-05 3.631797e-08 5.2504044e-05 5.1532024e-05 4.1841265e-05 + 17100 2.2031907e-05 3.5761725e-08 5.2177113e-05 5.1853522e-05 4.0475234e-05 + 17200 2.2030622e-05 3.5615934e-08 5.2153967e-05 5.1680185e-05 4.0255138e-05 + 17300 2.2028906e-05 3.5769817e-08 5.3276095e-05 5.1713123e-05 3.9429947e-05 + 17400 2.2027982e-05 3.5279634e-08 5.1720769e-05 5.1071287e-05 3.946136e-05 + 17500 2.2027385e-05 3.4532852e-08 5.0897208e-05 5.0132128e-05 3.9770047e-05 + 17600 2.2025743e-05 3.4705869e-08 5.1921573e-05 4.9849618e-05 3.9250188e-05 + 17700 2.202442e-05 3.4664237e-08 5.1037538e-05 5.1309699e-05 3.8699028e-05 + 17800 2.2024041e-05 3.3230639e-08 5.0676543e-05 4.9676967e-05 3.6992319e-05 + 17900 2.2024009e-05 3.2185399e-08 4.9624741e-05 4.8805054e-05 3.8163917e-05 + 18000 2.2023291e-05 3.1901464e-08 4.9090832e-05 4.9184392e-05 3.7458065e-05 + 18100 2.202221e-05 3.1698456e-08 4.9178905e-05 4.8243736e-05 3.7166662e-05 + 18200 2.2021437e-05 3.1022506e-08 4.8457604e-05 4.8875433e-05 3.5824097e-05 + 18300 2.2020792e-05 3.0064688e-08 4.909522e-05 4.7180933e-05 3.5355876e-05 + 18400 2.2021113e-05 2.9279611e-08 4.7111226e-05 4.7747191e-05 3.4625046e-05 + 18500 2.2019843e-05 2.9077485e-08 4.7131195e-05 4.633375e-05 3.5061152e-05 + 18600 2.201863e-05 2.9334156e-08 4.7778742e-05 4.7369011e-05 3.4559728e-05 + 18700 2.2018219e-05 2.862088e-08 4.7260131e-05 4.5881586e-05 3.4305681e-05 + 18800 2.2018393e-05 2.7165913e-08 4.6456933e-05 4.5912824e-05 3.3022256e-05 + 18900 2.201532e-05 2.8873682e-08 4.7138874e-05 4.6487853e-05 3.5130117e-05 + 19000 2.2014497e-05 2.8430782e-08 4.7563112e-05 4.6760097e-05 3.3226263e-05 + 19100 2.2014081e-05 2.8050044e-08 4.6431839e-05 4.6219284e-05 3.4248177e-05 + 19200 2.2013576e-05 2.7201031e-08 4.5709989e-05 4.5916792e-05 3.3897641e-05 + 19300 2.2012609e-05 2.7374842e-08 4.561715e-05 4.5693439e-05 3.4284473e-05 + 19400 2.2010667e-05 2.8105102e-08 4.6663945e-05 4.6539017e-05 3.3608877e-05 + 19500 2.2010486e-05 2.6897595e-08 4.5576796e-05 4.6292499e-05 3.2656892e-05 + 19600 2.2010302e-05 2.6248669e-08 4.4996903e-05 4.3675939e-05 3.4540503e-05 + 19700 2.2009254e-05 2.6450724e-08 4.4868007e-05 4.5628545e-05 3.3413034e-05 + 19800 2.2007283e-05 2.721852e-08 4.5939302e-05 4.5327011e-05 3.3411556e-05 + 19900 2.2007538e-05 2.6295204e-08 4.5722301e-05 4.441743e-05 3.4023953e-05 + 20000 2.2006515e-05 2.6089093e-08 4.4621124e-05 4.5449725e-05 3.2126359e-05 +Loop time of 7.03939 on 1 procs for 20000 steps with 4348 atoms + +Performance: 24547586.015 tau/day, 2841.156 timesteps/s, 12.353 Matom-step/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.55 | 4.55 | 4.55 | 0.0 | 64.64 +Bond | 0.00067765 | 0.00067765 | 0.00067765 | 0.0 | 0.01 +Neigh | 0.3745 | 0.3745 | 0.3745 | 0.0 | 5.32 +Comm | 0.013687 | 0.013687 | 0.013687 | 0.0 | 0.19 +Output | 0.006889 | 0.006889 | 0.006889 | 0.0 | 0.10 +Modify | 1.9222 | 1.9222 | 1.9222 | 0.0 | 27.31 +Other | | 0.1715 | | | 2.44 + +Nlocal: 4348 ave 4348 max 4348 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: 23350 ave 23350 max 23350 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 23350 +Ave neighs/atom = 5.3702852 +Ave special neighs/atom = 0 +Neighbor list builds = 222 +Dangerous builds = 0 +unfix wtemp + +# Replicate cylinder and add bonds + +replicate 4 1 1 +Replication is creating a 4x1x1 = 4 times larger system... + orthogonal box = (0 -10 -0.0025658844) to (80 10 20.002511) + 1 by 1 by 1 MPI processor grid + 17392 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 1 1 + 0 = max # of 1-2 neighbors + 101 = max # of special neighbors + special bonds CPU = 0.001 seconds + replicate CPU = 0.003 seconds + +region r1 block 0.0 20.0 EDGE EDGE EDGE EDGE side in units box +region r2 block 20.0 40.0 EDGE EDGE EDGE EDGE side in units box +region r3 block 40.0 60.0 EDGE EDGE EDGE EDGE side in units box +region r4 block 60.0 80.0 EDGE EDGE EDGE EDGE side in units box + +group p1 region r1 +4348 atoms in group p1 +group p2 region r2 +4348 atoms in group p2 +group p3 region r3 +4348 atoms in group p3 +group p4 region r4 +4348 atoms in group p4 + +set group p2 type 2 +Setting atom values ... + 4348 settings made for type +set group p3 type 3 +Setting atom values ... + 4348 settings made for type +set group p4 type 4 +Setting atom values ... + 4348 settings made for type + +velocity all set 0.0 0.0 0.0 +neighbor 1.0 bin + +create_bonds many p1 p1 1 0.0 1.5 +Generated 0 of 6 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 + ghost atom cutoff = 2.6 + binsize = 1, bins = 80 20 21 + 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 bpm/spring, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Added 29229 bonds, new total = 29229 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 1 1 + 19 = max # of 1-2 neighbors + 101 = max # of special neighbors + special bonds CPU = 0.002 seconds +create_bonds many p2 p2 2 0.0 1.5 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +WARNING: Bonds are defined but no bond style is set (../force.cpp:197) +WARNING: Likewise 1-2 special neighbor interactions != 1.0 (../force.cpp:199) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2.6 + binsize = 1, bins = 80 20 21 + 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 bpm/spring, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Added 29229 bonds, new total = 58458 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 1 1 + 19 = max # of 1-2 neighbors + 101 = max # of special neighbors + special bonds CPU = 0.003 seconds +create_bonds many p3 p3 3 0.0 1.5 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +WARNING: Bonds are defined but no bond style is set (../force.cpp:197) +WARNING: Likewise 1-2 special neighbor interactions != 1.0 (../force.cpp:199) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2.6 + binsize = 1, bins = 80 20 21 + 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 bpm/spring, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Added 29229 bonds, new total = 87687 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 1 1 + 19 = max # of 1-2 neighbors + 101 = max # of special neighbors + special bonds CPU = 0.004 seconds +create_bonds many p4 p4 4 0.0 1.5 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +WARNING: Bonds are defined but no bond style is set (../force.cpp:197) +WARNING: Likewise 1-2 special neighbor interactions != 1.0 (../force.cpp:199) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2.6 + binsize = 1, bins = 80 20 21 + 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 bpm/spring, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Added 29229 bonds, new total = 116916 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 1 1 + 19 = max # of 1-2 neighbors + 101 = max # of special neighbors + special bonds CPU = 0.005 seconds + +neighbor 0.3 bin +special_bonds lj 0.0 1.0 1.0 coul 1.0 1.0 1.0 + +bond_style bpm/spring break no smooth no volume/factor yes +bond_coeff 1 1.0 0 1.0 -0.8 +bond_coeff 2 1.0 0 1.0 0.0 +bond_coeff 3 1.0 0 1.0 2.0 +bond_coeff 4 1.0 0 1.0 10.0 + +# squish + +region b block EDGE EDGE EDGE EDGE -1.0 2.0 units box +region t block EDGE EDGE EDGE EDGE 18.0 21.0 units box +group bot region b +2040 atoms in group bot +group top region t +2036 atoms in group top + +velocity top set 0.0 0.0 -0.0025 +fix 2 bot setforce 0.0 0.0 0.0 +fix 3 top setforce 0.0 0.0 0.0 + +compute zmax all reduce max z + +thermo_style custom step ke pe pxx pyy pzz c_zmax +dump 1 all custom 100 atomDump id type x y z + +run 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- BPM bond style: doi:10.1039/D3SM01373A + +@Article{Clemmer2024, + author = {Clemmer, Joel T. and Monti, Joseph M. and Lechman, Jeremy B.}, + title = {A soft departure from jamming: the compaction of deformable + granular matter under high pressures}, + journal = {Soft Matter}, + year = 2024, + volume = 20, + number = 8, + pages = {1702--1718} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 6 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 = 1.3 + ghost atom cutoff = 2.6 + binsize = 0.65, bins = 124 31 31 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair bpm/spring, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 33.55 | 33.55 | 33.55 Mbytes + Step KinEng PotEng Pxx Pyy Pzz c_zmax + 20000 7.3311514e-07 0 5.5082149e-05 5.6035691e-05 0.00016879881 20.000342 + 20100 3.1226194e-06 4.1766539e-06 -0.00013996263 -0.00014393529 0.0029331928 19.964952 + 20200 2.5567295e-06 1.4988852e-05 -0.00027674096 -0.00027610139 0.0056641847 19.929561 + 20300 2.5665365e-06 3.3513395e-05 -0.00042198157 -0.0004191815 0.0083802213 19.894171 + 20400 2.4143831e-06 5.9638373e-05 -0.00055373017 -0.00055236369 0.011083701 19.85878 + 20500 2.2440232e-06 9.3155125e-05 -0.00070411826 -0.00070166982 0.013871936 19.82339 + 20600 2.3036882e-06 0.00013415012 -0.00084108079 -0.00084004876 0.016564858 19.787999 + 20700 2.4894579e-06 0.00018252868 -0.00098164122 -0.00097848101 0.019243173 19.752609 + 20800 2.3533488e-06 0.0002383092 -0.0011196916 -0.0011163409 0.021906836 19.717218 + 20900 2.3312562e-06 0.000301439 -0.0012662271 -0.0012625903 0.024743687 19.681828 + 21000 2.3806649e-06 0.00037188609 -0.0014035798 -0.0013992731 0.02739958 19.646437 + 21100 2.3212779e-06 0.00044964779 -0.0015396059 -0.0015348733 0.030041098 19.611047 + 21200 2.3908442e-06 0.00053469194 -0.001674797 -0.0016694993 0.03266844 19.575656 + 21300 2.3622478e-06 0.00062699617 -0.001822934 -0.0018167895 0.035552232 19.540266 + 21400 2.349964e-06 0.00072653051 -0.0019569691 -0.0019503123 0.038170924 19.504875 + 21500 2.3567592e-06 0.00083327134 -0.0020899915 -0.0020827032 0.040775314 19.469484 + 21600 2.3616263e-06 0.00094719631 -0.0022220661 -0.0022140075 0.043365368 19.434094 + 21700 2.353721e-06 0.0010682808 -0.0023711759 -0.0023623886 0.046296241 19.398703 + 21800 2.3646799e-06 0.0011965 -0.0025021157 -0.0024925265 0.048877326 19.363313 + 21900 2.3550746e-06 0.0013318277 -0.0026319662 -0.0026215842 0.051443901 19.327922 + 22000 2.3552825e-06 0.0014742397 -0.0027607166 -0.0027495396 0.053995979 19.292532 + 22100 2.3588762e-06 0.0016237112 -0.0028884164 -0.0028763855 0.05653356 19.257141 + 22200 2.3566445e-06 0.0017802179 -0.0030385388 -0.0030255211 0.05951687 19.221751 + 22300 2.3569128e-06 0.0019437341 -0.0031650443 -0.0031511287 0.062044959 19.18636 + 22400 2.3573615e-06 0.0021142342 -0.0032904648 -0.0032756057 0.064558413 19.15097 + 22500 2.3556792e-06 0.0022916926 -0.003414791 -0.0033989599 0.067057238 19.115579 + 22600 2.3559622e-06 0.0024760839 -0.0035658051 -0.0035488398 0.070087637 19.080189 + 22700 2.3565188e-06 0.0026673826 -0.0036888874 -0.0036708796 0.072576558 19.044798 + 22800 2.3554654e-06 0.0028655631 -0.0038108556 -0.0037917743 0.075050709 19.009408 + 22900 2.3556755e-06 0.0030705996 -0.0039317038 -0.0039115206 0.07751008 18.974017 + 23000 2.3553906e-06 0.0032824663 -0.0040835075 -0.0040620186 0.080587643 18.938627 + 23100 2.3549893e-06 0.0035011372 -0.0042030492 -0.0041803845 0.08303667 18.903236 + 23200 2.3549869e-06 0.0037265864 -0.0043214571 -0.004297582 0.085470779 18.867846 + 23300 2.3548674e-06 0.0039587875 -0.0044387217 -0.004413608 0.087889956 18.832455 + 23400 2.3544804e-06 0.0041977141 -0.0045911895 -0.0045645946 0.091014737 18.797065 + 23500 2.3543814e-06 0.0044433399 -0.0047070844 -0.0046791718 0.093423108 18.761674 + 23600 2.3541461e-06 0.0046956382 -0.0048218198 -0.0047925569 0.09581641 18.726284 + 23700 2.3539051e-06 0.0049545823 -0.0049353928 -0.0049047458 0.098194634 18.690893 + 23800 2.3537612e-06 0.0052201456 -0.0050478006 -0.0050157354 0.10055777 18.655502 + 23900 2.3535618e-06 0.0054923012 -0.0052005398 -0.0051667526 0.10373359 18.620112 + 24000 2.353333e-06 0.005771022 -0.0053114912 -0.0052762067 0.10608529 18.584721 + 24100 2.3531619e-06 0.006056281 -0.0054212598 -0.0053844406 0.10842176 18.549331 + 24200 2.3529697e-06 0.0063480511 -0.0055298409 -0.0054914515 0.11074298 18.51394 + 24300 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2.3481132e-06 0.0214591 -0.0093611327 -0.0092261226 0.20028558 17.204491 + 28000 2.3481132e-06 0.02197668 -0.0094270316 -0.0092884939 0.20215126 17.169101 + 28100 2.3481274e-06 0.02249959 -0.0095745512 -0.0094311779 0.20578425 17.13371 + 28200 2.348157e-06 0.023027794 -0.0096381809 -0.0094911175 0.20763145 17.09832 + 28300 2.3482036e-06 0.023561259 -0.0097003831 -0.0095495617 0.20946119 17.062929 + 28400 2.3482687e-06 0.024099949 -0.0097611548 -0.0096065059 0.21127344 17.027538 + 28500 2.3480319e-06 0.024643805 -0.0099071195 -0.0097471709 0.21494867 16.992148 + 28600 2.3475123e-06 0.025192783 -0.0099654368 -0.0098014823 0.21674185 16.956757 + 28700 2.3465283e-06 0.02574682 -0.010022297 -0.0098542782 0.21851751 16.921367 + 28800 2.3462245e-06 0.026305935 -0.010077643 -0.0099055665 0.2202753 16.885976 + 28900 2.3465001e-06 0.026870106 -0.010131548 -0.0099553377 0.22201519 16.850586 + 29000 2.3468383e-06 0.027439281 -0.010274668 -0.010092595 0.22572932 16.815195 + 29100 2.3470511e-06 0.028013406 -0.010326047 -0.010139547 0.22744875 16.779805 + 29200 2.3477211e-06 0.02859243 -0.010375939 -0.01018496 0.22915025 16.744414 + 29300 2.348195e-06 0.029176333 -0.010424252 -0.010228763 0.23083364 16.709024 + 29400 2.3486217e-06 0.02976508 -0.010565133 -0.010363233 0.2345875 16.673633 + 29500 2.3494547e-06 0.030358578 -0.010610824 -0.010404093 0.2362499 16.638243 + 29600 2.350246e-06 0.030956806 -0.010654741 -0.010443743 0.23789521 16.602852 + 29700 2.350645e-06 0.031559783 -0.010697062 -0.01048188 0.23952237 16.567462 + 29800 2.3513205e-06 0.032167468 -0.010835186 -0.010613742 0.24331694 16.532071 + 29900 2.3500682e-06 0.03277985 -0.010874694 -0.010649336 0.2449217 16.496681 + 30000 2.348814e-06 0.033396866 -0.010912585 -0.010683036 0.24650812 16.46129 +Loop time of 96.3898 on 1 procs for 10000 steps with 17392 atoms + +Performance: 896360.661 tau/day, 103.745 timesteps/s, 1.804 Matom-step/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.4048 | 2.4048 | 2.4048 | 0.0 | 2.49 +Bond | 89.472 | 89.472 | 89.472 | 0.0 | 92.82 +Neigh | 0.25526 | 0.25526 | 0.25526 | 0.0 | 0.26 +Comm | 0.0489 | 0.0489 | 0.0489 | 0.0 | 0.05 +Output | 1.6355 | 1.6355 | 1.6355 | 0.0 | 1.70 +Modify | 1.8578 | 1.8578 | 1.8578 | 0.0 | 1.93 +Other | | 0.7153 | | | 0.74 + +Nlocal: 17392 ave 17392 max 17392 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 77 ave 77 max 77 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 102662 ave 102662 max 102662 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 102662 +Ave neighs/atom = 5.9028289 +Ave special neighs/atom = 13.444802 +Neighbor list builds = 23 +Dangerous builds = 0 + 10000 +ERROR: Unknown command: 10000 (../input.cpp:314) +Last input line: 10000