update ASPHERE/line example to follow conventions and avoid crashes.
This commit is contained in:
Axel Kohlmeyer
@ -13,11 +13,11 @@ neigh_modify delay 0 every 1 check yes
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neigh_modify exclude molecule/intra all
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pair_style line/lj 2.5
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pair_coeff * * 1.0 1.0 1.0 0.25 2.5
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pair_coeff * * 0.25 0.25 1.0 0.25 2.5
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fix 2 all rigid molecule langevin 2.0 2.0 1.0 492983
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fix 3 all deform 1 x scale 0.3 y scale 0.3
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fix 3 all deform 5 x scale 0.8 y scale 0.8
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fix 4 all enforce2d
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compute 10 all property/atom end1x end1y end2x end2y
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@ -26,7 +26,7 @@ compute 10 all property/atom end1x end1y end2x end2y
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#dump 2 all custom 500 dump1.line id type &
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# c_10[1] c_10[2] c_10[3] c_10[4]
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timestep 0.004
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timestep 0.001
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compute 1 all erotate/asphere
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compute 2 all ke
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@ -21,10 +21,10 @@ set group small mass 0.01
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# delete overlaps
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# must set 1-2 cutoff to non-zero value
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pair_style lj/cut 1.5
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pair_style lj/cut 1.5
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pair_coeff 1 1 1.0 1.0
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pair_coeff 2 2 0.0 1.0 0.0
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pair_coeff 1 2 0.0 1.0
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pair_coeff 1 2 1.0 1.0
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delete_atoms overlap 1.5 small big
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@ -34,7 +34,7 @@ reset_timestep 0
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velocity small create 1.44 87287 loop geom
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neighbor 0.3 multi
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neighbor 0.8 multi
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neigh_modify delay 0 every 1 check yes
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neigh_modify exclude molecule/intra big include big
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@ -44,21 +44,21 @@ neigh_modify include big
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# no pairwise interactions with small particles
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pair_style line/lj 2.5
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pair_coeff 1 1 1.0 1.0 1.0 1.0 2.5
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pair_coeff 2 2 0.0 0.0 0.0 1.0 0.0
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pair_coeff 1 2 1.0 0.0 0.0 1.0 0.0
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pair_coeff 1 1 1.0 1.0 1.0 1.0 2.5
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pair_coeff 2 2 0.0 0.0 0.0 1.0 0.0
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pair_coeff 1 2 1.0 0.2 1.0 0.2 2.5
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# use fix SRD to push small particles out from inside big ones
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# if comment out, big particles won't see SRD particles
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timestep 0.001
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timestep 0.0001
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fix 1 big rigid molecule
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fix 2 small srd 20 big 1.0 0.25 49894 &
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search 0.2 cubic warn 0.0001 shift yes 49829 &
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overlap yes collision noslip
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fix 3 all deform 1 x scale 0.35 y scale 0.35
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fix 3 all deform 1 x scale 1.25 y scale 1.25
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fix 4 all enforce2d
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# diagnostics
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@ -96,12 +96,12 @@ change_box all triclinic
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fix 2 small srd 20 big 1.0 0.25 49894 &
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search 0.2 cubic warn 0.0001 shift yes 49829 &
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overlap yes collision noslip tstat yes
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overlap yes collision noslip #tstat yes
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#dump 1 all custom 500 dump2.atom.srd id type x y z ix iy iz
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#dump 2 all custom 500 dump2.line.srd id type &
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# c_10[1] c_10[2] c_10[3] c_10[4]
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fix 3 all deform 1 xy erate 0.05 units box remap v
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fix 3 all deform 1 xy erate 0.0002 units box remap v
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run 40000
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run 30000
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@ -1,213 +0,0 @@
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LAMMPS (1 Feb 2014)
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# Aspherical shear demo - 2d line box and triangle mixture, implicit solvent
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units lj
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atom_style line
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dimension 2
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read_data data.line
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orthogonal box = (-22.5539 -22.5539 -0.5) to (22.5539 22.5539 0.5)
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4 by 2 by 1 MPI processor grid
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reading atoms ...
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350 atoms
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350 lines
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velocity all create 1.44 320984 loop geom
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
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neigh_modify exclude molecule all
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pair_style line/lj 2.5
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pair_coeff * * 1.0 0.25
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fix 2 all rigid molecule langevin 2.0 2.0 1.0 492983
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100 rigid bodies with 350 atoms
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fix 3 all deform 1 x scale 0.3 y scale 0.3
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fix 4 all enforce2d
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compute 10 all property/atom end1x end1y end2x end2y
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#dump 1 all custom 500 dump1.atom id type x y z ix iy iz
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#dump 2 all custom 500 dump1.line id type # c_10[1] c_10[2] c_10[3] c_10[4]
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timestep 0.004
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compute 1 all erotate/asphere
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compute 2 all ke
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compute 3 all pe
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variable toteng equal (c_1+c_2+c_3)/atoms
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thermo 1000
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thermo_style custom step temp f_2 pe ke c_1 c_2 c_3 v_toteng
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run 10000
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Memory usage per processor = 2.6072 Mbytes
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Step Temp 2 PotEng KinEng 1 2 3 toteng
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0 0 1.2780105 0 -0 0.037823677 0.50989511 0 0.54771879
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1000 0 1.9896906 -0.13333756 -0 0.12630626 0.72641827 -0.13333756 0.71938697
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2000 0 2.0408541 -0.24906647 -0 0.13199238 0.74265938 -0.24906647 0.62558529
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3000 0 1.9921323 -0.39759798 -0 0.11671173 0.73705927 -0.39759798 0.45617302
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4000 0 2.1392159 -0.36475197 -0 0.11923802 0.7975688 -0.36475197 0.55205485
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5000 0 2.139715 -0.52582091 -0 0.15846417 0.75855653 -0.52582091 0.39119979
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6000 0 2.1313904 -0.65532027 -0 0.11090422 0.80254883 -0.65532027 0.25813278
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7000 0 1.9416614 -0.81322598 -0 0.11722471 0.71491587 -0.81322598 0.018914608
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8000 0 1.9388183 -1.0581149 -0 0.10142762 0.72949452 -1.0581149 -0.22719275
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9000 0 2.2830265 -1.583347 -0 0.14583927 0.83260066 -1.583347 -0.60490709
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10000 0 4.1416666 -2.6034045 -0 0.18839177 1.5866082 -2.6034045 -0.82840455
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Loop time of 2.84713 on 8 procs for 10000 steps with 350 atoms
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Pair time (%) = 1.26607 (44.4682)
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Neigh time (%) = 0.0163046 (0.572669)
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Comm time (%) = 0.786148 (27.612)
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Outpt time (%) = 0.000368953 (0.0129588)
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Other time (%) = 0.778241 (27.3342)
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Nlocal: 43.75 ave 51 max 39 min
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Histogram: 1 2 0 2 0 1 1 0 0 1
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Nghost: 170.25 ave 180 max 160 min
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Histogram: 2 1 0 0 0 0 2 0 1 2
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Neighs: 963.125 ave 1209 max 767 min
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Histogram: 2 0 2 0 1 0 1 0 1 1
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Total # of neighbors = 7705
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Ave neighs/atom = 22.0143
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Neighbor list builds = 987
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Dangerous builds = 0
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#undump 1
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#undump 2
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unfix 3
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change_box all triclinic
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triclinic box = (-6.76616 -6.76616 -0.5) to (6.76616 6.76616 0.5) with tilt (0 0 0)
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#dump 1 all custom 500 dump2.atom id type x y z ix iy iz
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#dump 2 all custom 500 dump2.line id type # c_10[1] c_10[2] c_10[3] c_10[4]
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fix 3 all deform 1 xy erate 0.01 units box
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run 100000
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Memory usage per processor = 2.75978 Mbytes
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Step Temp 2 PotEng KinEng 1 2 3 toteng
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10000 0 4.1416666 -2.6024092 -0 0.18839177 1.5866082 -2.6024092 -0.82740923
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11000 0 1.8408319 -3.1031477 -0 0.12073234 0.66819561 -3.1031477 -2.3142198
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12000 0 2.0793172 -3.0329681 -0 0.086927592 0.80420833 -3.0329681 -2.1418322
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13000 0 2.2022136 -2.99776 -0 0.14309291 0.8007129 -2.99776 -2.0539542
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14000 0 1.9510757 -3.094649 -0 0.09482969 0.74134559 -3.094649 -2.2584737
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15000 0 1.9874689 -3.1431753 -0 0.1083061 0.7434663 -3.1431753 -2.2914029
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16000 0 1.8484778 -2.9491537 -0 0.079102883 0.71310191 -2.9491537 -2.1569489
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17000 0 2.1978438 -2.9675694 -0 0.11677634 0.82515673 -2.9675694 -2.0256363
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18000 0 2.0293397 -2.9860257 -0 0.1287845 0.7409325 -2.9860257 -2.1163087
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19000 0 2.0077219 -3.005622 -0 0.12697603 0.7334762 -3.005622 -2.1451698
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20000 0 2.1806369 -3.0622132 -0 0.11066657 0.82389212 -3.0622132 -2.1276545
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21000 0 1.8156509 -3.1031481 -0 0.10227614 0.67585994 -3.1031481 -2.325012
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22000 0 2.1028516 -3.0861182 -0 0.098877162 0.80234493 -3.0861182 -2.1848961
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23000 0 1.8994891 -3.0110243 -0 0.10961187 0.70445488 -3.0110243 -2.1969576
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24000 0 1.9305389 -3.0057136 -0 0.11735151 0.7100223 -3.0057136 -2.1783398
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25000 0 1.9553918 -3.0848948 -0 0.13217467 0.70585039 -3.0848948 -2.2468697
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26000 0 1.8903754 -2.9543658 -0 0.099925113 0.71023579 -2.9543658 -2.1442049
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27000 0 2.2624684 -3.2416154 -0 0.11398815 0.85564117 -3.2416154 -2.2719861
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28000 0 2.0335234 -3.1795174 -0 0.10291986 0.76859015 -3.1795174 -2.3080074
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29000 0 1.7056403 -3.1198739 -0 0.076174496 0.65481419 -3.1198739 -2.3888853
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30000 0 2.1203465 -3.0863113 -0 0.11355683 0.79516311 -3.0863113 -2.1775914
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31000 0 1.8446708 -3.2764357 -0 0.11006455 0.68050865 -3.2764357 -2.4858625
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32000 0 1.7947968 -3.081031 -0 0.087540776 0.68165784 -3.081031 -2.3118324
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33000 0 2.2576228 -3.1042222 -0 0.15666855 0.81088407 -3.1042222 -2.1366696
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34000 0 1.8522306 -3.0037311 -0 0.08276626 0.71104684 -3.0037311 -2.209918
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35000 0 2.0611686 -2.9877406 -0 0.10822003 0.77513794 -2.9877406 -2.1043826
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36000 0 2.0739798 -2.981184 -0 0.11784198 0.77100651 -2.981184 -2.0923355
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37000 0 2.2120215 -2.8961216 -0 0.13172943 0.8162798 -2.8961216 -1.9481124
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38000 0 2.1097357 -2.9746777 -0 0.11881736 0.78535507 -2.9746777 -2.0705053
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39000 0 1.8928127 -2.9482169 -0 0.10915752 0.70204792 -2.9482169 -2.1370115
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40000 0 1.8515483 -3.003524 -0 0.096981256 0.69653943 -3.003524 -2.2100033
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41000 0 1.8569065 -3.0834675 -0 0.10562739 0.6901897 -3.0834675 -2.2876504
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42000 0 2.2638459 -3.0577224 -0 0.10896442 0.86125524 -3.0577224 -2.0875027
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43000 0 2.0992151 -3.1219185 -0 0.13280434 0.76685929 -3.1219185 -2.2222548
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44000 0 2.3479986 -3.0702445 -0 0.14438131 0.86190379 -3.0702445 -2.0639594
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45000 0 2.0295235 -2.9619688 -0 0.13726365 0.73253213 -2.9619688 -2.092173
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46000 0 2.0597998 -3.1282569 -0 0.10139093 0.7813804 -3.1282569 -2.2454856
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47000 0 1.8173541 -3.1122647 -0 0.10380346 0.67506259 -3.1122647 -2.3333986
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48000 0 1.9650208 -3.22153 -0 0.10115952 0.74099226 -3.22153 -2.3793782
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49000 0 1.8836303 -3.0781944 -0 0.10561306 0.70165705 -3.0781944 -2.2709243
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50000 0 1.7799289 -3.1090208 -0 0.10522105 0.65760561 -3.1090208 -2.3461941
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51000 0 1.7270244 -2.894789 -0 0.079316066 0.66083727 -2.894789 -2.1546357
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52000 0 2.1036512 -3.0708266 -0 0.11762021 0.7839446 -3.0708266 -2.1692618
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53000 0 2.1749106 -3.043193 -0 0.11908953 0.81301499 -3.043193 -2.1110885
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54000 0 1.7245018 -3.1528646 -0 0.11118993 0.62788226 -3.1528646 -2.4137924
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55000 0 1.7599209 -3.0543405 -0 0.098996756 0.65525507 -3.0543405 -2.3000886
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56000 0 1.9085953 -3.1072383 -0 0.10931083 0.70865859 -3.1072383 -2.2892689
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57000 0 1.9682028 -3.131335 -0 0.094973379 0.74854212 -3.131335 -2.2878195
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58000 0 1.7813545 -3.167275 -0 0.085523136 0.6779145 -3.167275 -2.4038374
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59000 0 2.0324497 -3.1103534 -0 0.13343285 0.73761703 -3.1103534 -2.2393035
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60000 0 1.697349 -3.152831 -0 0.086035815 0.64139945 -3.152831 -2.4253957
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61000 0 2.061537 -3.0730484 -0 0.12753143 0.75598441 -3.0730484 -2.1895325
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62000 0 1.8186587 -3.1590894 -0 0.096701457 0.68272371 -3.1590894 -2.3796643
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63000 0 1.9692063 -3.1053354 -0 0.094864849 0.7490807 -3.1053354 -2.2613899
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64000 0 2.0113722 -3.0898117 -0 0.12640828 0.73560838 -3.0898117 -2.227795
|
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65000 0 1.9350085 -3.2290712 -0 0.11850297 0.71078638 -3.2290712 -2.3997819
|
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66000 0 2.0569306 -3.0489252 -0 0.12731012 0.75423156 -3.0489252 -2.1673835
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67000 0 2.0119071 -3.10894 -0 0.099142151 0.76310375 -3.10894 -2.2466941
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68000 0 2.0615321 -3.167552 -0 0.11066625 0.77284751 -3.167552 -2.2840383
|
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69000 0 1.8731077 -3.1864825 -0 0.12982742 0.672933 -3.1864825 -2.3837221
|
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70000 0 2.109088 -3.1787326 -0 0.13107619 0.77281866 -3.1787326 -2.2748377
|
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71000 0 1.9764202 -3.0731116 -0 0.12035585 0.72668137 -3.0731116 -2.2260744
|
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72000 0 1.6460591 -3.0865952 -0 0.09486718 0.61058673 -3.0865952 -2.3811413
|
||||
73000 0 1.9756864 -3.0431747 -0 0.1041775 0.74254526 -3.0431747 -2.196452
|
||||
74000 0 2.0553658 -3.1290715 -0 0.12267262 0.75819842 -3.1290715 -2.2482004
|
||||
75000 0 1.550997 -2.9813403 -0 0.094350599 0.57036238 -2.9813403 -2.3166273
|
||||
76000 0 1.9824851 -3.0057088 -0 0.11621875 0.73341774 -3.0057088 -2.1560723
|
||||
77000 0 1.8451505 -3.0063772 -0 0.12602143 0.66475735 -3.0063772 -2.2155984
|
||||
78000 0 1.934755 -3.0603773 -0 0.11800375 0.71117696 -3.0603773 -2.2311966
|
||||
79000 0 2.1982093 -3.095224 -0 0.12840585 0.81368383 -3.095224 -2.1531343
|
||||
80000 0 1.7547828 -3.0620364 -0 0.092552269 0.65949751 -3.0620364 -2.3099866
|
||||
81000 0 2.1064588 -3.1631358 -0 0.11415036 0.78861768 -3.1631358 -2.2603677
|
||||
82000 0 2.0039288 -3.1190532 -0 0.13374009 0.72508654 -3.1190532 -2.2602266
|
||||
83000 0 1.7749465 -3.2172309 -0 0.11017601 0.65051537 -3.2172309 -2.4565396
|
||||
84000 0 1.7865147 -3.1433093 -0 0.086859958 0.67878922 -3.1433093 -2.3776602
|
||||
85000 0 1.4541199 -3.0123872 -0 0.096301993 0.52689225 -3.0123872 -2.3891929
|
||||
86000 0 2.0345567 -2.9577061 -0 0.11756878 0.7543841 -2.9577061 -2.0857532
|
||||
87000 0 1.9655671 -3.0235755 -0 0.13068174 0.71170417 -3.0235755 -2.1811896
|
||||
88000 0 2.1238733 -3.0972095 -0 0.15660293 0.75362848 -3.0972095 -2.1869781
|
||||
89000 0 1.93413 -3.0018414 -0 0.11736651 0.71154634 -3.0018414 -2.1729285
|
||||
90000 0 2.0106701 -3.0778989 -0 0.1150105 0.74670527 -3.0778989 -2.2161831
|
||||
91000 0 1.9700224 -3.0072749 -0 0.1200151 0.72428023 -3.0072749 -2.1629796
|
||||
92000 0 2.3062898 -3.1245149 -0 0.16045862 0.82795128 -3.1245149 -2.136105
|
||||
93000 0 1.9977984 -3.1072212 -0 0.098381856 0.75781746 -3.1072212 -2.2510219
|
||||
94000 0 1.9684844 -3.0923519 -0 0.11228362 0.73135255 -3.0923519 -2.2487157
|
||||
95000 0 1.8913269 -3.1044766 -0 0.088944817 0.72162386 -3.1044766 -2.293908
|
||||
96000 0 2.139258 -2.9032081 -0 0.12122357 0.7956013 -2.9032081 -1.9863833
|
||||
97000 0 2.1549839 -3.0073823 -0 0.14177897 0.78178555 -3.0073823 -2.0838178
|
||||
98000 0 2.001084 -3.0411655 -0 0.16549603 0.69211139 -3.0411655 -2.1835581
|
||||
99000 0 2.269108 -3.0749812 -0 0.11370514 0.85876972 -3.0749812 -2.1025064
|
||||
100000 0 2.0270482 -3.0802101 -0 0.098599302 0.77013563 -3.0802101 -2.2114752
|
||||
101000 0 1.9412796 -3.1543623 -0 0.11953004 0.71244692 -3.1543623 -2.3223853
|
||||
102000 0 2.0146461 -3.0140006 -0 0.10152606 0.7618937 -3.0140006 -2.1505808
|
||||
103000 0 1.7377282 -3.1862597 -0 0.082111131 0.66262952 -3.1862597 -2.441519
|
||||
104000 0 1.7973897 -3.1055088 -0 0.093370304 0.67693958 -3.1055088 -2.3351989
|
||||
105000 0 2.2615194 -2.9636424 -0 0.12584102 0.84338157 -2.9636424 -1.9944198
|
||||
106000 0 1.8974182 -2.9505576 -0 0.085928679 0.72725057 -2.9505576 -2.1373783
|
||||
107000 0 2.0691161 -3.0804349 -0 0.12411017 0.76265389 -3.0804349 -2.1936708
|
||||
108000 0 2.0457472 -2.981702 -0 0.09308074 0.78366806 -2.981702 -2.1049532
|
||||
109000 0 1.6610604 -3.1463569 -0 0.066318676 0.64556436 -3.1463569 -2.4344738
|
||||
110000 0 1.9606721 -3.080013 -0 0.13164067 0.70864736 -3.080013 -2.2397249
|
||||
Loop time of 62.2251 on 8 procs for 100000 steps with 350 atoms
|
||||
|
||||
Pair time (%) = 43.4946 (69.8987)
|
||||
Neigh time (%) = 0.395421 (0.635469)
|
||||
Comm time (%) = 10.3551 (16.6414)
|
||||
Outpt time (%) = 0.00358662 (0.00576394)
|
||||
Other time (%) = 7.97644 (12.8187)
|
||||
|
||||
Nlocal: 43.75 ave 51 max 33 min
|
||||
Histogram: 1 0 1 0 0 2 0 1 2 1
|
||||
Nghost: 168.375 ave 180 max 155 min
|
||||
Histogram: 1 1 0 0 1 0 2 2 0 1
|
||||
Neighs: 971 ave 1278 max 631 min
|
||||
Histogram: 1 1 0 1 0 1 2 1 0 1
|
||||
|
||||
Total # of neighbors = 7768
|
||||
Ave neighs/atom = 22.1943
|
||||
Neighbor list builds = 7621
|
||||
Dangerous builds = 0
|
||||
@ -1,244 +0,0 @@
|
||||
LAMMPS (1 Feb 2014)
|
||||
# Aspherical shear demo - 2d line boxes, solvated by SRD particles
|
||||
|
||||
units lj
|
||||
atom_style line
|
||||
atom_modify first big
|
||||
dimension 2
|
||||
|
||||
read_data data.line.srd
|
||||
orthogonal box = (-28.7968 -28.7968 -0.5) to (28.7968 28.7968 0.5)
|
||||
4 by 2 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
400 atoms
|
||||
400 lines
|
||||
|
||||
# add small particles as hi density lattice
|
||||
|
||||
lattice sq 0.4
|
||||
Lattice spacing in x,y,z = 1.58114 1.58114 1.58114
|
||||
region plane block INF INF INF INF -0.001 0.001
|
||||
lattice sq 10.0
|
||||
Lattice spacing in x,y,z = 0.316228 0.316228 0.316228
|
||||
create_atoms 2 region plane
|
||||
Created 33489 atoms
|
||||
|
||||
group big type 1
|
||||
400 atoms in group big
|
||||
group small type 2
|
||||
33489 atoms in group small
|
||||
set group small mass 0.01
|
||||
33489 settings made for mass
|
||||
|
||||
# delete overlaps
|
||||
# must set 1-2 cutoff to non-zero value
|
||||
|
||||
pair_style lj/cut 1.5
|
||||
pair_coeff 1 1 1.0 1.0
|
||||
pair_coeff 2 2 0.0 1.0 0.0
|
||||
pair_coeff 1 2 0.0 1.0
|
||||
|
||||
delete_atoms overlap 1.5 small big
|
||||
Deleted 13605 atoms, new total = 20284
|
||||
|
||||
# SRD run
|
||||
|
||||
reset_timestep 0
|
||||
|
||||
velocity small create 1.44 87287 loop geom
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
neigh_modify exclude molecule big include big
|
||||
|
||||
communicate multi group big vel yes
|
||||
neigh_modify include big
|
||||
|
||||
# no pairwise interactions with small particles
|
||||
|
||||
pair_style line/lj 2.5
|
||||
pair_coeff 1 1 1.0 1.0
|
||||
pair_coeff 2 2 0.0 1.0 0.0
|
||||
pair_coeff 1 2 0.0 1.0 0.0
|
||||
|
||||
# use fix SRD to push small particles out from inside big ones
|
||||
# if comment out, big particles won't see SRD particles
|
||||
|
||||
timestep 0.001
|
||||
|
||||
fix 1 big rigid molecule
|
||||
100 rigid bodies with 400 atoms
|
||||
fix 2 small srd 20 big 1.0 0.25 49894 search 0.2 cubic warn 0.0001 shift yes 49829 overlap yes collision noslip
|
||||
|
||||
fix 3 all deform 1 x scale 0.35 y scale 0.35
|
||||
fix 4 all enforce2d
|
||||
|
||||
# diagnostics
|
||||
|
||||
compute tsmall small temp/deform
|
||||
compute tbig big temp
|
||||
variable pebig equal pe*atoms/count(big)
|
||||
variable ebig equal etotal*atoms/count(big)
|
||||
|
||||
compute 1 big erotate/asphere
|
||||
compute 2 all ke
|
||||
compute 3 all pe
|
||||
variable toteng equal (c_1+c_2+c_3)/atoms
|
||||
|
||||
thermo 1000
|
||||
thermo_style custom step temp c_tsmall f_2[9] c_1 etotal v_pebig v_ebig press
|
||||
thermo_modify temp tbig
|
||||
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:439)
|
||||
|
||||
compute 10 big property/atom end1x end1y end2x end2y
|
||||
|
||||
#dump 1 all custom 500 dump1.atom.srd id type x y z ix iy iz
|
||||
#dump 2 all custom 500 dump1.line.srd id type # c_10[1] c_10[2] c_10[3] c_10[4]
|
||||
|
||||
run 10000
|
||||
WARNING: Using fix srd with box deformation but no SRD thermostat (../fix_srd.cpp:385)
|
||||
SRD info:
|
||||
SRD/big particles = 19884 400
|
||||
big particle diameter max/min = 1.99882 0.503306
|
||||
SRD temperature & lamda = 1 0.2
|
||||
SRD max distance & max velocity = 0.8 40
|
||||
SRD grid counts: 230 230 1
|
||||
SRD grid size: request, actual (xyz) = 0.25, 0.250407 0.250407 1
|
||||
SRD per actual grid cell = 0.444963
|
||||
SRD viscosity = 4.2356
|
||||
big/SRD mass density ratio = 14.0918
|
||||
WARNING: SRD bin size for fix srd differs from user request (../fix_srd.cpp:2853)
|
||||
WARNING: Fix srd grid size > 1/4 of big particle diameter (../fix_srd.cpp:2875)
|
||||
# of rescaled SRD velocities = 0
|
||||
ave/max small velocity = 15.906 29.1054
|
||||
ave/max big velocity = 0 0
|
||||
WARNING: Using compute temp/deform with inconsistent fix deform remap option (../compute_temp_deform.cpp:76)
|
||||
Memory usage per processor = 7.79007 Mbytes
|
||||
Step Temp tsmall 2[9] 1 TotEng pebig ebig Press
|
||||
0 0 1.4528554 0 0 0 0 0 0
|
||||
1000 0 1.1122612 1.1071958 0.00058011072 0 0 0 0.32625408
|
||||
2000 0 1.0254475 1.0231236 0.00072347646 -2.3144253e-06 -0.00011736451 -0.00011736451 0.44526308
|
||||
3000 0 1.0089214 0.99966408 0.00061511441 -0.00023298189 -0.011814512 -0.011814512 0.87208025
|
||||
4000 0 1.0066185 0.99391102 0.00079065587 -0.0021630644 -0.10968899 -0.10968899 1.3901494
|
||||
5000 0 1.0109003 1.0009124 0.00071588733 -0.0040023493 -0.20295913 -0.20295913 1.2736445
|
||||
6000 0 1.0119642 1.0105049 0.00080741361 -0.0067908165 -0.34436231 -0.34436231 2.5492857
|
||||
7000 0 1.0048989 0.98912274 0.00098851463 -0.010933999 -0.55446309 -0.55446309 3.5707613
|
||||
8000 0 1.0021597 0.99377939 0.0008405671 -0.015690841 -0.79568252 -0.79568252 6.685381
|
||||
9000 0 1.0197546 1.00114 0.0012645557 -0.021124602 -1.0712286 -1.0712286 18.907993
|
||||
10000 0 1.0401079 1.0184189 0.0036111452 0.0099395852 0.50403637 0.50403637 96.909257
|
||||
Loop time of 3.93391 on 8 procs for 10000 steps with 20284 atoms
|
||||
|
||||
Pair time (%) = 0.110261 (2.80284)
|
||||
Neigh time (%) = 0.32853 (8.35124)
|
||||
Comm time (%) = 0.199613 (5.07416)
|
||||
Outpt time (%) = 0.00108692 (0.0276295)
|
||||
Other time (%) = 3.29442 (83.7441)
|
||||
|
||||
Nlocal: 2535.5 ave 2850 max 2226 min
|
||||
Histogram: 1 0 1 1 1 1 1 0 1 1
|
||||
Nghost: 109.25 ave 117 max 102 min
|
||||
Histogram: 1 0 2 0 1 1 1 1 0 1
|
||||
Neighs: 526 ave 665 max 407 min
|
||||
Histogram: 1 2 0 1 0 1 1 1 0 1
|
||||
|
||||
Total # of neighbors = 4208
|
||||
Ave neighs/atom = 0.207454
|
||||
Neighbor list builds = 522
|
||||
Dangerous builds = 0
|
||||
|
||||
#undump 1
|
||||
#undump 2
|
||||
unfix 3
|
||||
|
||||
change_box all triclinic
|
||||
triclinic box = (-10.0789 -10.0789 -0.5) to (10.0789 10.0789 0.5) with tilt (0 0 0)
|
||||
|
||||
fix 2 small srd 20 big 1.0 0.25 49894 search 0.2 cubic warn 0.0001 shift yes 49829 overlap yes collision noslip tstat yes
|
||||
|
||||
#dump 1 all custom 500 dump2.atom.srd id type x y z ix iy iz
|
||||
#dump 2 all custom 500 dump2.line.srd id type # c_10[1] c_10[2] c_10[3] c_10[4]
|
||||
|
||||
fix 3 all deform 1 xy erate 0.05 units box remap v
|
||||
|
||||
run 40000
|
||||
SRD info:
|
||||
SRD/big particles = 19884 400
|
||||
big particle diameter max/min = 1.99882 0.503306
|
||||
SRD temperature & lamda = 1 0.2
|
||||
SRD max distance & max velocity = 0.8 40
|
||||
SRD grid counts: 81 81 1
|
||||
SRD grid size: request, actual (xyz) = 0.25, 0.248861 0.248861 1
|
||||
SRD per actual grid cell = -11.3331
|
||||
SRD viscosity = -1920.36
|
||||
big/SRD mass density ratio = -0.546468
|
||||
WARNING: SRD bin size for fix srd differs from user request (../fix_srd.cpp:2853)
|
||||
WARNING: Fix srd grid size > 1/4 of big particle diameter (../fix_srd.cpp:2875)
|
||||
WARNING: Fix srd viscosity < 0.0 due to low SRD density (../fix_srd.cpp:2877)
|
||||
# of rescaled SRD velocities = 1
|
||||
ave/max small velocity = 12.724 40
|
||||
ave/max big velocity = 1.54523 5.36901
|
||||
Memory usage per processor = 4.23847 Mbytes
|
||||
Step Temp tsmall 2[9] 1 TotEng pebig ebig Press
|
||||
10000 0 1.0277413 0 0.0036111452 0.010135973 0.51399517 0.51399517 60.794865
|
||||
11000 0 1.0024742 1 0.00040482851 -0.031643325 -1.604633 -1.604633 55.531632
|
||||
12000 0 1.0036177 1 0.00036416993 -0.030844063 -1.5641024 -1.5641024 56.694788
|
||||
13000 0 1.0043067 1 0.00068862721 -0.030673787 -1.5554677 -1.5554677 56.852537
|
||||
14000 0 1.0042533 1 0.00050997053 -0.035967153 -1.8238943 -1.8238943 51.254109
|
||||
15000 0 1.003956 1 0.00048458218 -0.038060147 -1.9300301 -1.9300301 50.346943
|
||||
16000 0 1.0059929 1 0.0004740426 -0.037433402 -1.8982478 -1.8982478 49.82532
|
||||
17000 0 1.0042401 1 0.00039855238 -0.034314446 -1.7400855 -1.7400855 48.430648
|
||||
18000 0 1.0025952 1 0.00046207703 -0.034166102 -1.732563 -1.732563 53.883613
|
||||
19000 0 1.0025881 1 0.00034818943 -0.037341367 -1.8935807 -1.8935807 48.90662
|
||||
20000 0 1.0009932 1 0.00031244041 -0.035274728 -1.7887814 -1.7887814 47.665935
|
||||
21000 0 1.0025603 1 0.0005514826 -0.034350221 -1.7418997 -1.7418997 63.290704
|
||||
22000 0 1.0038575 1 0.00034453716 -0.03576596 -1.8136918 -1.8136918 49.805726
|
||||
23000 0 1.0030321 1 0.00049535709 -0.035873083 -1.819124 -1.819124 48.973244
|
||||
24000 0 1.0048593 1 0.00034225992 -0.03322158 -1.6846663 -1.6846663 52.557383
|
||||
25000 0 1.0024423 1 0.00059157362 -0.030152319 -1.5290241 -1.5290241 56.733821
|
||||
26000 0 1.0022703 1 0.00047512976 -0.029563064 -1.499143 -1.499143 56.271943
|
||||
27000 0 1.0024537 1 0.00054158319 -0.02957039 -1.4995145 -1.4995145 55.246787
|
||||
28000 0 1.0023325 1 0.00051129428 -0.035115211 -1.7806924 -1.7806924 49.718172
|
||||
29000 0 1.002865 1 0.00056728135 -0.035484703 -1.7994293 -1.7994293 48.387401
|
||||
30000 0 1.0022693 1 0.00040284402 -0.033844303 -1.7162446 -1.7162446 50.486676
|
||||
31000 0 1.0037106 1 0.00056291948 -0.036529699 -1.852421 -1.852421 52.011803
|
||||
32000 0 1.0022542 1 0.00041877447 -0.036903458 -1.8713743 -1.8713743 52.712289
|
||||
33000 0 1.0021364 1 0.00040871451 -0.033616728 -1.7047043 -1.7047043 55.199593
|
||||
34000 0 1.003779 1 0.00040667148 -0.031745412 -1.6098098 -1.6098098 51.055261
|
||||
35000 0 1.0015547 1 0.00042509365 -0.033603064 -1.7040114 -1.7040114 53.887389
|
||||
36000 0 1.0024849 1 0.00040589851 -0.032151258 -1.6303903 -1.6303903 55.673615
|
||||
37000 0 1.0038204 1 0.00040542177 -0.033643242 -1.7060488 -1.7060488 51.834694
|
||||
38000 0 1.0031777 1 0.00040237126 -0.034711811 -1.7602359 -1.7602359 56.275778
|
||||
39000 0 1.002777 1 0.00051021239 -0.034375104 -1.7431615 -1.7431615 48.461145
|
||||
40000 0 1.0053762 1 0.00041566465 -0.036016384 -1.8263908 -1.8263908 48.937456
|
||||
41000 0 1.0039078 1 0.00049726673 -0.036481888 -1.8499966 -1.8499966 49.290465
|
||||
42000 0 1.0033408 1 0.00045236191 -0.034254524 -1.7370469 -1.7370469 52.146603
|
||||
43000 0 1.0039893 1 0.00048362351 -0.032519474 -1.6490625 -1.6490625 53.320599
|
||||
44000 0 1.0036667 1 0.00046834006 -0.031099875 -1.5770747 -1.5770747 55.907531
|
||||
45000 0 1.0035765 1 0.0005195031 -0.029559708 -1.4989728 -1.4989728 56.191165
|
||||
46000 0 1.004514 1 0.00050134348 -0.028852909 -1.463131 -1.463131 57.547696
|
||||
47000 0 1.003864 1 0.00038963389 -0.031339229 -1.5892123 -1.5892123 55.775764
|
||||
48000 0 1.003145 1 0.00035436452 -0.032390682 -1.6425315 -1.6425315 55.233354
|
||||
49000 0 1.0042615 1 0.00053161075 -0.029960468 -1.5192953 -1.5192953 54.611685
|
||||
50000 0 1.0037096 1 0.00031191389 -0.02942011 -1.4918938 -1.4918938 58.653762
|
||||
Loop time of 27.1275 on 8 procs for 40000 steps with 20284 atoms
|
||||
|
||||
Pair time (%) = 1.54277 (5.68709)
|
||||
Neigh time (%) = 1.26864 (4.67658)
|
||||
Comm time (%) = 1.19871 (4.4188)
|
||||
Outpt time (%) = 0.00421953 (0.0155544)
|
||||
Other time (%) = 23.1132 (85.202)
|
||||
|
||||
Nlocal: 2535.5 ave 2670 max 2406 min
|
||||
Histogram: 1 1 1 0 0 2 1 1 0 1
|
||||
Nghost: 114.5 ave 124 max 103 min
|
||||
Histogram: 1 0 1 0 2 1 0 1 0 2
|
||||
Neighs: 521.5 ave 692 max 442 min
|
||||
Histogram: 3 1 1 1 0 0 0 1 0 1
|
||||
|
||||
Total # of neighbors = 4172
|
||||
Ave neighs/atom = 0.205679
|
||||
Neighbor list builds = 2002
|
||||
Dangerous builds = 0
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
189
examples/ASPHERE/line/log.21Sep24.line.g++.1
Normal file
189
examples/ASPHERE/line/log.21Sep24.line.g++.1
Normal file
@ -0,0 +1,189 @@
|
||||
LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-296-g061c80104a-modified)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# Aspherical shear demo - 2d line box and triangle mixture, implicit solvent
|
||||
|
||||
units lj
|
||||
atom_style line
|
||||
dimension 2
|
||||
|
||||
read_data data.line
|
||||
Reading data file ...
|
||||
orthogonal box = (-22.553882 -22.553882 -0.5) to (22.553882 22.553882 0.5)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
350 atoms
|
||||
350 lines
|
||||
read_data CPU = 0.003 seconds
|
||||
|
||||
velocity all create 1.44 320984 loop geom
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
neigh_modify exclude molecule/intra all
|
||||
|
||||
pair_style line/lj 2.5
|
||||
pair_coeff * * 0.25 0.25 1.0 0.25 2.5
|
||||
|
||||
fix 2 all rigid molecule langevin 2.0 2.0 1.0 492983
|
||||
100 rigid bodies with 350 atoms
|
||||
|
||||
fix 3 all deform 5 x scale 0.8 y scale 0.8
|
||||
fix 4 all enforce2d
|
||||
|
||||
compute 10 all property/atom end1x end1y end2x end2y
|
||||
|
||||
#dump 1 all custom 500 dump1.atom id type x y z ix iy iz
|
||||
#dump 2 all custom 500 dump1.line id type # c_10[1] c_10[2] c_10[3] c_10[4]
|
||||
|
||||
timestep 0.001
|
||||
|
||||
compute 1 all erotate/asphere
|
||||
compute 2 all ke
|
||||
compute 3 all pe
|
||||
variable toteng equal (c_1+c_2+c_3)/atoms
|
||||
|
||||
compute_modify thermo_temp extra/dof -350
|
||||
|
||||
thermo 1000
|
||||
thermo_style custom step f_2 pe ke c_1 c_2 c_3 v_toteng
|
||||
|
||||
run 10000
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
|
||||
|
||||
@Article{Gissinger24,
|
||||
author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},
|
||||
title = {Type Label Framework for Bonded Force Fields in LAMMPS},
|
||||
journal = {J. Phys. Chem. B},
|
||||
year = 2024,
|
||||
volume = 128,
|
||||
number = 13,
|
||||
pages = {3282–-3297}
|
||||
}
|
||||
|
||||
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 = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 33 33 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair line/lj, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/2d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.742 | 4.742 | 4.742 Mbytes
|
||||
Step f_2 PotEng KinEng c_1 c_2 c_3 v_toteng
|
||||
0 1.1872976 0 0.46543528 0.03617212 0.46543528 0 0.5016074
|
||||
1000 1.9084412 -0.001043719 0.71003395 0.089891202 0.71003395 -0.001043719 0.79888143
|
||||
2000 2.31668 -0.020711665 0.83611544 0.13062287 0.83611544 -0.020711665 0.94602664
|
||||
3000 2.3094506 -0.062018072 0.80584123 0.15326943 0.80584123 -0.062018072 0.8970926
|
||||
4000 2.4383442 -0.053659995 0.86864073 0.14696993 0.86864073 -0.053659995 0.96195067
|
||||
5000 2.5885917 -0.15612821 0.90351683 0.17156633 0.90351683 -0.15612821 0.91895495
|
||||
6000 2.1187379 -0.072041135 0.76933527 0.11557939 0.76933527 -0.072041135 0.81287353
|
||||
7000 2.1407592 -0.057727294 0.75154343 0.13827066 0.75154343 -0.057727294 0.8320868
|
||||
8000 2.0661844 -0.097529608 0.71093839 0.14547433 0.71093839 -0.097529608 0.75888311
|
||||
9000 2.1574445 -0.052890857 0.78826145 0.11363136 0.78826145 -0.052890857 0.84900195
|
||||
10000 2.473097 -0.092376489 0.85756337 0.16861278 0.85756337 -0.092376489 0.93379965
|
||||
Loop time of 1.16704 on 1 procs for 10000 steps with 350 atoms
|
||||
|
||||
Performance: 740334.372 tau/day, 8568.685 timesteps/s, 2.999 Matom-step/s
|
||||
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.80757 | 0.80757 | 0.80757 | 0.0 | 69.20
|
||||
Neigh | 0.0090046 | 0.0090046 | 0.0090046 | 0.0 | 0.77
|
||||
Comm | 0.011808 | 0.011808 | 0.011808 | 0.0 | 1.01
|
||||
Output | 0.000194 | 0.000194 | 0.000194 | 0.0 | 0.02
|
||||
Modify | 0.3317 | 0.3317 | 0.3317 | 0.0 | 28.42
|
||||
Other | | 0.006768 | | | 0.58
|
||||
|
||||
Nlocal: 350 ave 350 max 350 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 101 ave 101 max 101 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 853 ave 853 max 853 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 853
|
||||
Ave neighs/atom = 2.4371429
|
||||
Neighbor list builds = 274
|
||||
Dangerous builds = 0
|
||||
|
||||
#undump 1
|
||||
#undump 2
|
||||
unfix 3
|
||||
|
||||
change_box all triclinic
|
||||
Changing box ...
|
||||
triclinic box = (-18.043106 -18.043106 -0.5) to (18.043106 18.043106 0.5) with tilt (0 0 0)
|
||||
|
||||
#dump 1 all custom 500 dump2.atom id type x y z ix iy iz
|
||||
#dump 2 all custom 500 dump2.line id type # c_10[1] c_10[2] c_10[3] c_10[4]
|
||||
|
||||
fix 3 all deform 1 xy erate 0.01 units box
|
||||
|
||||
run 10000
|
||||
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 = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 26 26 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair line/lj, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton/tri
|
||||
stencil: half/bin/2d/tri
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.756 | 4.756 | 4.756 Mbytes
|
||||
Step f_2 PotEng KinEng c_1 c_2 c_3 v_toteng
|
||||
10000 2.473097 -0.092380532 0.85753671 0.16863499 0.85753671 -0.092380532 0.93379117
|
||||
11000 2.5185915 -0.1015737 0.84230876 0.197573 0.84230876 -0.1015737 0.93830806
|
||||
12000 2.5971728 -0.13087195 0.90608898 0.17248755 0.90608898 -0.13087195 0.94770458
|
||||
13000 2.5065714 -0.14666584 0.83804307 0.19683483 0.83804307 -0.14666584 0.88821206
|
||||
14000 2.1672357 -0.10720878 0.79713452 0.10973398 0.79713452 -0.10720878 0.79965972
|
||||
15000 2.3444438 -0.14780285 0.81642139 0.15695019 0.81642139 -0.14780285 0.82556873
|
||||
16000 2.2672973 -0.12590007 0.76672668 0.17081014 0.76672668 -0.12590007 0.81163675
|
||||
17000 2.3999651 -0.15464102 0.85708567 0.14289234 0.85708567 -0.15464102 0.84533699
|
||||
18000 2.2024356 -0.14077779 0.76727873 0.14718521 0.76727873 -0.14077779 0.77368615
|
||||
19000 2.5411572 -0.092014576 0.85750101 0.19297197 0.85750101 -0.092014576 0.95845841
|
||||
20000 2.2113691 -0.11944862 0.77295445 0.14564597 0.77295445 -0.11944862 0.79915181
|
||||
Loop time of 1.76388 on 1 procs for 10000 steps with 350 atoms
|
||||
|
||||
Performance: 489827.896 tau/day, 5669.304 timesteps/s, 1.984 Matom-step/s
|
||||
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.3668 | 1.3668 | 1.3668 | 0.0 | 77.49
|
||||
Neigh | 0.018849 | 0.018849 | 0.018849 | 0.0 | 1.07
|
||||
Comm | 0.013338 | 0.013338 | 0.013338 | 0.0 | 0.76
|
||||
Output | 0.00020434 | 0.00020434 | 0.00020434 | 0.0 | 0.01
|
||||
Modify | 0.35698 | 0.35698 | 0.35698 | 0.0 | 20.24
|
||||
Other | | 0.007667 | | | 0.43
|
||||
|
||||
Nlocal: 350 ave 350 max 350 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 119 ave 119 max 119 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 997 ave 997 max 997 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 997
|
||||
Ave neighs/atom = 2.8485714
|
||||
Neighbor list builds = 283
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:02
|
||||
189
examples/ASPHERE/line/log.21Sep24.line.g++.4
Normal file
189
examples/ASPHERE/line/log.21Sep24.line.g++.4
Normal file
@ -0,0 +1,189 @@
|
||||
LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-296-g061c80104a-modified)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# Aspherical shear demo - 2d line box and triangle mixture, implicit solvent
|
||||
|
||||
units lj
|
||||
atom_style line
|
||||
dimension 2
|
||||
|
||||
read_data data.line
|
||||
Reading data file ...
|
||||
orthogonal box = (-22.553882 -22.553882 -0.5) to (22.553882 22.553882 0.5)
|
||||
2 by 2 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
350 atoms
|
||||
350 lines
|
||||
read_data CPU = 0.003 seconds
|
||||
|
||||
velocity all create 1.44 320984 loop geom
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
neigh_modify exclude molecule/intra all
|
||||
|
||||
pair_style line/lj 2.5
|
||||
pair_coeff * * 0.25 0.25 1.0 0.25 2.5
|
||||
|
||||
fix 2 all rigid molecule langevin 2.0 2.0 1.0 492983
|
||||
100 rigid bodies with 350 atoms
|
||||
|
||||
fix 3 all deform 5 x scale 0.8 y scale 0.8
|
||||
fix 4 all enforce2d
|
||||
|
||||
compute 10 all property/atom end1x end1y end2x end2y
|
||||
|
||||
#dump 1 all custom 500 dump1.atom id type x y z ix iy iz
|
||||
#dump 2 all custom 500 dump1.line id type # c_10[1] c_10[2] c_10[3] c_10[4]
|
||||
|
||||
timestep 0.001
|
||||
|
||||
compute 1 all erotate/asphere
|
||||
compute 2 all ke
|
||||
compute 3 all pe
|
||||
variable toteng equal (c_1+c_2+c_3)/atoms
|
||||
|
||||
compute_modify thermo_temp extra/dof -350
|
||||
|
||||
thermo 1000
|
||||
thermo_style custom step f_2 pe ke c_1 c_2 c_3 v_toteng
|
||||
|
||||
run 10000
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
|
||||
|
||||
@Article{Gissinger24,
|
||||
author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},
|
||||
title = {Type Label Framework for Bonded Force Fields in LAMMPS},
|
||||
journal = {J. Phys. Chem. B},
|
||||
year = 2024,
|
||||
volume = 128,
|
||||
number = 13,
|
||||
pages = {3282–-3297}
|
||||
}
|
||||
|
||||
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 = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 33 33 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair line/lj, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/2d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.736 | 4.736 | 4.736 Mbytes
|
||||
Step f_2 PotEng KinEng c_1 c_2 c_3 v_toteng
|
||||
0 1.1872976 0 0.46543528 0.03617212 0.46543528 0 0.5016074
|
||||
1000 1.9084412 -0.001043719 0.71003395 0.089891202 0.71003395 -0.001043719 0.79888143
|
||||
2000 2.31668 -0.020711665 0.83611544 0.13062287 0.83611544 -0.020711665 0.94602664
|
||||
3000 2.3094506 -0.062018072 0.80584123 0.15326943 0.80584123 -0.062018072 0.8970926
|
||||
4000 2.4383442 -0.053659995 0.86864073 0.14696993 0.86864073 -0.053659995 0.96195067
|
||||
5000 2.5885917 -0.15612821 0.90351683 0.17156633 0.90351683 -0.15612821 0.91895494
|
||||
6000 2.118738 -0.072041141 0.76933528 0.1155794 0.76933528 -0.072041141 0.81287354
|
||||
7000 2.1407609 -0.057727453 0.75154404 0.13827078 0.75154404 -0.057727453 0.83208737
|
||||
8000 2.066348 -0.097639137 0.71096217 0.14551295 0.71096217 -0.097639137 0.75883597
|
||||
9000 2.1969096 -0.050133795 0.8028133 0.11559948 0.8028133 -0.050133795 0.86827899
|
||||
10000 2.3932442 -0.098008752 0.83753779 0.15678193 0.83753779 -0.098008752 0.89631097
|
||||
Loop time of 0.596624 on 4 procs for 10000 steps with 350 atoms
|
||||
|
||||
Performance: 1448149.372 tau/day, 16760.988 timesteps/s, 5.866 Matom-step/s
|
||||
98.2% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.17419 | 0.21073 | 0.27006 | 7.8 | 35.32
|
||||
Neigh | 0.0015899 | 0.0018079 | 0.0020932 | 0.5 | 0.30
|
||||
Comm | 0.041688 | 0.101 | 0.13805 | 11.3 | 16.93
|
||||
Output | 0.00011945 | 0.0001262 | 0.000143 | 0.0 | 0.02
|
||||
Modify | 0.26906 | 0.27183 | 0.27467 | 0.4 | 45.56
|
||||
Other | | 0.01113 | | | 1.87
|
||||
|
||||
Nlocal: 87.5 ave 94 max 80 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
Nghost: 54.5 ave 67 max 42 min
|
||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||
Neighs: 212.75 ave 286 max 122 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 1 1
|
||||
|
||||
Total # of neighbors = 851
|
||||
Ave neighs/atom = 2.4314286
|
||||
Neighbor list builds = 273
|
||||
Dangerous builds = 0
|
||||
|
||||
#undump 1
|
||||
#undump 2
|
||||
unfix 3
|
||||
|
||||
change_box all triclinic
|
||||
Changing box ...
|
||||
triclinic box = (-18.043106 -18.043106 -0.5) to (18.043106 18.043106 0.5) with tilt (0 0 0)
|
||||
|
||||
#dump 1 all custom 500 dump2.atom id type x y z ix iy iz
|
||||
#dump 2 all custom 500 dump2.line id type # c_10[1] c_10[2] c_10[3] c_10[4]
|
||||
|
||||
fix 3 all deform 1 xy erate 0.01 units box
|
||||
|
||||
run 10000
|
||||
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 = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 26 26 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair line/lj, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton/tri
|
||||
stencil: half/bin/2d/tri
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.752 | 4.752 | 4.752 Mbytes
|
||||
Step f_2 PotEng KinEng c_1 c_2 c_3 v_toteng
|
||||
10000 2.3932442 -0.098029446 0.83751359 0.1568021 0.83751359 -0.098029446 0.89628624
|
||||
11000 2.4541893 -0.15538223 0.82053681 0.19271549 0.82053681 -0.15538223 0.85787007
|
||||
12000 2.4124449 -0.14024177 0.84559598 0.15692416 0.84559598 -0.14024177 0.86227837
|
||||
13000 2.2095814 -0.10822636 0.73930104 0.173052 0.73930104 -0.10822636 0.80412668
|
||||
14000 2.0946831 -0.087303541 0.77743494 0.10023865 0.77743494 -0.087303541 0.79037005
|
||||
15000 2.0911016 -0.11524594 0.74044758 0.12978235 0.74044758 -0.11524594 0.75498398
|
||||
16000 1.9736428 -0.17259563 0.67852978 0.13943094 0.67852978 -0.17259563 0.64536509
|
||||
17000 2.3284367 -0.17673537 0.77018991 0.1897596 0.77018991 -0.17673537 0.78321414
|
||||
18000 2.3178564 -0.16634746 0.81488323 0.1487365 0.81488323 -0.16634746 0.79727227
|
||||
19000 2.7497251 -0.18254513 1.0041125 0.14528424 1.0041125 -0.18254513 0.96685165
|
||||
20000 2.3897059 -0.12664177 0.8390411 0.15426546 0.8390411 -0.12664177 0.86666479
|
||||
Loop time of 0.79519 on 4 procs for 10000 steps with 350 atoms
|
||||
|
||||
Performance: 1086533.223 tau/day, 12575.616 timesteps/s, 4.401 Matom-step/s
|
||||
98.2% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.26601 | 0.35051 | 0.443 | 12.3 | 44.08
|
||||
Neigh | 0.0029891 | 0.0036725 | 0.0040631 | 0.7 | 0.46
|
||||
Comm | 0.049744 | 0.14268 | 0.22734 | 19.3 | 17.94
|
||||
Output | 0.00013783 | 0.00014503 | 0.00016304 | 0.0 | 0.02
|
||||
Modify | 0.27963 | 0.28446 | 0.29049 | 0.8 | 35.77
|
||||
Other | | 0.01372 | | | 1.73
|
||||
|
||||
Nlocal: 87.5 ave 101 max 75 min
|
||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||
Nghost: 61.5 ave 67 max 50 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 2 1
|
||||
Neighs: 244.75 ave 268 max 198 min
|
||||
Histogram: 1 0 0 0 0 0 0 1 0 2
|
||||
|
||||
Total # of neighbors = 979
|
||||
Ave neighs/atom = 2.7971429
|
||||
Neighbor list builds = 289
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:01
|
||||
363
examples/ASPHERE/line/log.21Sep24.line.srd.g++.1
Normal file
363
examples/ASPHERE/line/log.21Sep24.line.srd.g++.1
Normal file
@ -0,0 +1,363 @@
|
||||
LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-296-g061c80104a-modified)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# Aspherical shear demo - 2d line boxes, solvated by SRD particles
|
||||
|
||||
units lj
|
||||
atom_style line
|
||||
atom_modify first big
|
||||
dimension 2
|
||||
|
||||
read_data data.line.srd
|
||||
Reading data file ...
|
||||
orthogonal box = (-28.796757 -28.796757 -0.5) to (28.796757 28.796757 0.5)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
400 atoms
|
||||
400 lines
|
||||
read_data CPU = 0.003 seconds
|
||||
|
||||
# add small particles as hi density lattice
|
||||
|
||||
lattice sq 0.4
|
||||
Lattice spacing in x,y,z = 1.5811388 1.5811388 1.5811388
|
||||
region plane block INF INF INF INF -0.001 0.001
|
||||
lattice sq 10.0
|
||||
Lattice spacing in x,y,z = 0.31622777 0.31622777 0.31622777
|
||||
create_atoms 2 region plane
|
||||
Created 33489 atoms
|
||||
using lattice units in orthogonal box = (-28.796757 -28.796757 -0.5) to (28.796757 28.796757 0.5)
|
||||
create_atoms CPU = 0.003 seconds
|
||||
|
||||
group big type 1
|
||||
400 atoms in group big
|
||||
group small type 2
|
||||
33489 atoms in group small
|
||||
set group small mass 0.01
|
||||
Setting atom values ...
|
||||
33489 settings made for mass
|
||||
|
||||
# delete overlaps
|
||||
# must set 1-2 cutoff to non-zero value
|
||||
|
||||
pair_style lj/cut 1.5
|
||||
pair_coeff 1 1 1.0 1.0
|
||||
pair_coeff 2 2 0.0 1.0 0.0
|
||||
pair_coeff 1 2 1.0 1.0
|
||||
|
||||
delete_atoms overlap 1.5 small big
|
||||
System init for delete_atoms ...
|
||||
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 = 1.8
|
||||
ghost atom cutoff = 1.8
|
||||
binsize = 0.9, bins = 64 64 2
|
||||
2 neighbor lists, perpetual/occasional/extra = 1 1 0
|
||||
(1) command delete_atoms, occasional
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/2d
|
||||
bin: standard
|
||||
(2) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/2d
|
||||
bin: standard
|
||||
WARNING: Delete_atoms cutoff > minimum neighbor cutoff (src/delete_atoms.cpp:313)
|
||||
Deleted 13605 atoms, new total = 20284
|
||||
|
||||
# SRD run
|
||||
|
||||
reset_timestep 0
|
||||
|
||||
velocity small create 1.44 87287 loop geom
|
||||
|
||||
neighbor 0.8 multi
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
neigh_modify exclude molecule/intra big include big
|
||||
|
||||
comm_modify mode multi group big vel yes
|
||||
neigh_modify include big
|
||||
|
||||
# no pairwise interactions with small particles
|
||||
|
||||
pair_style line/lj 2.5
|
||||
pair_coeff 1 1 1.0 1.0 1.0 1.0 2.5
|
||||
pair_coeff 2 2 0.0 0.0 0.0 1.0 0.0
|
||||
pair_coeff 1 2 1.0 0.2 1.0 0.2 2.5
|
||||
|
||||
# use fix SRD to push small particles out from inside big ones
|
||||
# if comment out, big particles won't see SRD particles
|
||||
|
||||
timestep 0.0001
|
||||
|
||||
fix 1 big rigid molecule
|
||||
100 rigid bodies with 400 atoms
|
||||
fix 2 small srd 20 big 1.0 0.25 49894 search 0.2 cubic warn 0.0001 shift yes 49829 overlap yes collision noslip
|
||||
|
||||
fix 3 all deform 1 x scale 1.25 y scale 1.25
|
||||
fix 4 all enforce2d
|
||||
|
||||
# diagnostics
|
||||
|
||||
compute tsmall small temp/deform
|
||||
compute tbig big temp
|
||||
variable pebig equal pe*atoms/count(big)
|
||||
variable ebig equal etotal*atoms/count(big)
|
||||
|
||||
compute_modify tbig extra/dof -350
|
||||
|
||||
compute 1 big erotate/asphere
|
||||
compute 2 all ke
|
||||
compute 3 all pe
|
||||
variable toteng equal (c_1+c_2+c_3)/atoms
|
||||
|
||||
thermo 1000
|
||||
thermo_style custom step c_tsmall f_2[9] c_1 etotal v_pebig v_ebig press
|
||||
thermo_modify temp tbig
|
||||
WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:533)
|
||||
|
||||
compute 10 big property/atom end1x end1y end2x end2y
|
||||
|
||||
#dump 1 all custom 500 dump1.atom.srd id type x y z ix iy iz
|
||||
#dump 2 all custom 500 dump1.line.srd id type # c_10[1] c_10[2] c_10[3] c_10[4]
|
||||
|
||||
run 10000
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
|
||||
|
||||
@Article{Gissinger24,
|
||||
author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},
|
||||
title = {Type Label Framework for Bonded Force Fields in LAMMPS},
|
||||
journal = {J. Phys. Chem. B},
|
||||
year = 2024,
|
||||
volume = 128,
|
||||
number = 13,
|
||||
pages = {3282–-3297}
|
||||
}
|
||||
|
||||
- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2
|
||||
|
||||
@Article{Intveld08,
|
||||
author = {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest},
|
||||
title = {Accurate and Efficient Methods for Modeling Colloidal
|
||||
Mixtures in an Explicit Solvent using Molecular Dynamics},
|
||||
journal = {Comput.\ Phys.\ Commut.},
|
||||
year = 2008,
|
||||
volume = 179,
|
||||
pages = {320--329}
|
||||
}
|
||||
|
||||
@article{Shire2020,
|
||||
author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin},
|
||||
title = {{DEM} Simulations of Polydisperse Media: Efficient Contact
|
||||
Detection Applied to Investigate the Quasi-Static Limit},
|
||||
journal = {Computational Particle Mechanics},
|
||||
year = {2020}
|
||||
@article{Monti2022,
|
||||
author = {Monti, Joseph M. and Clemmer, Joel T. and Srivastava,
|
||||
Ishan and Silbert, Leonardo E. and Grest, Gary S.
|
||||
and Lechman, Jeremy B.},
|
||||
title = {Large-scale frictionless jamming with power-law particle
|
||||
size distributions},
|
||||
journal = {Phys. Rev. E},
|
||||
volume = {106}
|
||||
issue = {3}
|
||||
year = {2022}
|
||||
}
|
||||
|
||||
- fix srd command: doi:10.1063/1.3419070
|
||||
|
||||
@Article{Petersen10,
|
||||
author = {M. K. Petersen and J. B. Lechman and S. J. Plimpton and
|
||||
G. S. Grest and in 't Veld, P. J. and P. R. Schunk},
|
||||
title = {Mesoscale Hydrodynamics via Stochastic Rotation
|
||||
Dynamics: Comparison with {L}ennard-{J}ones Fluid},
|
||||
journal = {J.~Chem.\ Phys.},
|
||||
year = 2010,
|
||||
volume = 132,
|
||||
pages = 174106
|
||||
}
|
||||
|
||||
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
|
||||
WARNING: Using compute temp/deform with inconsistent fix deform remap option (src/compute_temp_deform.cpp:71)
|
||||
WARNING: Using fix srd with box deformation but no SRD thermostat (src/SRD/fix_srd.cpp:405)
|
||||
SRD info:
|
||||
SRD/big particles = 19884 400
|
||||
big particle diameter max/min = 1.9988171 0.50330564
|
||||
SRD temperature & lamda = 1 0.02
|
||||
SRD max distance & max velocity = 0.08 40
|
||||
SRD grid counts: 230 230 1
|
||||
SRD grid size: request, actual (xyz) = 0.25, 0.25040659 0.25040659 1
|
||||
SRD per actual grid cell = 0.45503978
|
||||
SRD viscosity = 0.92062623
|
||||
big/SRD mass density ratio = 12.298053
|
||||
WARNING: SRD bin size for fix srd differs from user request (src/SRD/fix_srd.cpp:2809)
|
||||
WARNING: Fix srd grid size > 1/4 of big particle diameter (src/SRD/fix_srd.cpp:2830)
|
||||
# of rescaled SRD velocities = 0
|
||||
ave/max small velocity = 15.906001 29.105426
|
||||
ave/max big velocity = 0 0
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 3.3
|
||||
ghost atom cutoff = 3.3
|
||||
binsize = 1.65, bins = 35 35 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair line/lj, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/multi/atomonly/newton
|
||||
stencil: half/multi/2d
|
||||
bin: multi
|
||||
Per MPI rank memory allocation (min/avg/max) = 43.18 | 43.18 | 43.18 Mbytes
|
||||
Step c_tsmall f_2[9] c_1 TotEng v_pebig v_ebig Press
|
||||
0 1.6084386 0 0 0 0 0 0
|
||||
1000 1.4566787 1.2042825 0.00015900089 0.0011955837 0 0.060628048 0.75322967
|
||||
2000 1.3561018 1.2092936 0.00026739313 0.0020783306 0 0.10539215 0.53247025
|
||||
3000 1.3327447 1.1696777 0.0003215116 0.0024935719 0 0.12644903 0.32024668
|
||||
4000 1.3031273 1.1385596 0.00037337107 0.0031214473 0 0.15828859 0.64066244
|
||||
5000 1.28204 1.0983763 0.00047966362 0.0033295434 0 0.16884114 0.32103666
|
||||
6000 1.2654396 1.0969562 0.00049917373 0.0037382387 0 0.18956609 0.16211614
|
||||
7000 1.2401503 1.1232046 0.00045137168 0.0037522201 0 0.19027508 0.014071672
|
||||
8000 1.2349025 1.059008 0.00056648801 0.0039664742 0 0.20113991 0.24483817
|
||||
9000 1.2272907 1.0371006 0.00056271544 0.0037847074 0 0.19192251 0.032968056
|
||||
10000 1.2153817 1.0209113 0.00053291164 0.0037197691 0 0.18862949 0.3237698
|
||||
Loop time of 6.0346 on 1 procs for 10000 steps with 20284 atoms
|
||||
|
||||
Performance: 14317.424 tau/day, 1657.109 timesteps/s, 33.613 Matom-step/s
|
||||
96.2% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.10636 | 0.10636 | 0.10636 | 0.0 | 1.76
|
||||
Neigh | 0.01905 | 0.01905 | 0.01905 | 0.0 | 0.32
|
||||
Comm | 0.041223 | 0.041223 | 0.041223 | 0.0 | 0.68
|
||||
Output | 0.0017015 | 0.0017015 | 0.0017015 | 0.0 | 0.03
|
||||
Modify | 5.8165 | 5.8165 | 5.8165 | 0.0 | 96.39
|
||||
Other | | 0.04976 | | | 0.82
|
||||
|
||||
Nlocal: 20284 ave 20284 max 20284 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 84 ave 84 max 84 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 = 500
|
||||
Dangerous builds = 0
|
||||
|
||||
#undump 1
|
||||
#undump 2
|
||||
unfix 3
|
||||
|
||||
change_box all triclinic
|
||||
Changing box ...
|
||||
triclinic box = (-35.995947 -35.995947 -0.5) to (35.995947 35.995947 0.5) with tilt (0 0 0)
|
||||
|
||||
fix 2 small srd 20 big 1.0 0.25 49894 search 0.2 cubic warn 0.0001 shift yes 49829 overlap yes collision noslip #tstat yes
|
||||
|
||||
#dump 1 all custom 500 dump2.atom.srd id type x y z ix iy iz
|
||||
#dump 2 all custom 500 dump2.line.srd id type # c_10[1] c_10[2] c_10[3] c_10[4]
|
||||
|
||||
fix 3 all deform 1 xy erate 0.0002 units box remap v
|
||||
|
||||
run 30000
|
||||
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
|
||||
WARNING: Using fix srd with box deformation but no SRD thermostat (src/SRD/fix_srd.cpp:405)
|
||||
SRD info:
|
||||
SRD/big particles = 19884 400
|
||||
big particle diameter max/min = 1.9988171 0.50330564
|
||||
SRD temperature & lamda = 1 0.02
|
||||
SRD max distance & max velocity = 0.08 40
|
||||
SRD grid counts: 288 288 1
|
||||
SRD grid size: request, actual (xyz) = 0.25, 0.24997185 0.24997185 1
|
||||
SRD per actual grid cell = 0.26976265
|
||||
SRD viscosity = 1.0312189
|
||||
big/SRD mass density ratio = 20.672578
|
||||
WARNING: SRD bin size for fix srd differs from user request (src/SRD/fix_srd.cpp:2809)
|
||||
WARNING: Fix srd grid size > 1/4 of big particle diameter (src/SRD/fix_srd.cpp:2830)
|
||||
# of rescaled SRD velocities = 0
|
||||
ave/max small velocity = 12.805429 40
|
||||
ave/max big velocity = 0.50400801 2.1697856
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 3.3
|
||||
ghost atom cutoff = 3.3
|
||||
binsize = 1.65, bins = 44 44 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair line/lj, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/multi/atomonly/newton/tri
|
||||
stencil: half/multi/2d/tri
|
||||
bin: multi
|
||||
Per MPI rank memory allocation (min/avg/max) = 58.85 | 58.85 | 58.85 Mbytes
|
||||
Step c_tsmall f_2[9] c_1 TotEng v_pebig v_ebig Press
|
||||
10000 1.0423767 0 0.00053289774 0.0037197858 0 0.18863034 0.014558088
|
||||
11000 1.0333923 1.0309908 0.00058283908 0.0042336078 0 0.21468625 0.13036048
|
||||
12000 1.0268543 1.0290122 0.00055294944 0.0044278861 0 0.2245381 0.53275676
|
||||
13000 1.0257856 1.0140434 0.00051520803 0.0042888387 0 0.21748701 0.2066835
|
||||
14000 1.0239497 1.0321558 0.00054742053 0.004259664 0 0.21600756 0.24430097
|
||||
15000 1.0194475 1.0119806 0.00053619565 0.0041113765 0 0.2084879 0.18420434
|
||||
16000 1.016421 1.0309991 0.00049553642 0.0041338645 0 0.20962827 0.18298406
|
||||
17000 1.0088527 0.99723694 0.00049824173 0.0044777581 0 0.22706711 0.65557023
|
||||
18000 1.0073877 1.0136962 0.00058327835 0.0045355884 0 0.22999969 0.13700737
|
||||
19000 1.0026916 1.0253129 0.00056760151 0.0045138437 0 0.22889701 0.16443344
|
||||
20000 1.0024042 0.98988084 0.00057568118 0.0048644983 0 0.24667871 0.060864322
|
||||
21000 0.99500641 0.99075324 0.00062187543 0.0050480594 0 0.25598709 0.18428384
|
||||
22000 0.99286446 0.98642266 0.00061024492 0.0050497174 0 0.25607117 0.18499738
|
||||
23000 0.99204086 0.98869005 0.00064013575 0.0052921112 0 0.26836296 0.046987646
|
||||
24000 0.98768375 1.0110613 0.00065868636 0.0049285304 0 0.24992578 0.22623751
|
||||
25000 0.98763308 0.98752678 0.00067070463 0.0049364253 0 0.25032613 0.022819382
|
||||
26000 0.9844889 1.0059918 0.00075364589 0.0053381778 0 0.270699 0.089735771
|
||||
27000 0.98574608 0.99094039 0.00080711088 0.0054137233 0 0.27452991 0.14477885
|
||||
28000 0.98139419 0.97487219 0.00071242405 0.0053315389 0 0.27036234 -0.016357088
|
||||
29000 0.98458705 0.98600894 0.00068355573 0.0050157315 0 0.25434775 0.015749835
|
||||
30000 0.98440759 1.0010793 0.00067594666 0.0048121267 0 0.24402295 0.20422918
|
||||
31000 0.98060632 0.9825933 0.00069529947 0.0050649881 -0.00010700206 0.25684555 0.0014601267
|
||||
32000 0.97616624 0.94976641 0.00067682494 0.0052111319 -0.00013230279 0.2642565 0.013738873
|
||||
33000 0.97926122 0.95756794 0.00071774059 0.0053716513 -0.00024804252 0.27239644 0.10643895
|
||||
34000 0.97227771 0.94365547 0.00080885359 0.0055744144 -0.00063217879 0.28267856 0.12472959
|
||||
35000 0.97295679 0.98103625 0.0008130852 0.0057598371 -0.00097218501 0.29208134 0.88422099
|
||||
36000 0.97131919 0.97164636 0.0008345433 0.0062212675 -0.001543055 0.31548048 0.22389401
|
||||
37000 0.96988732 0.98589058 0.00083271625 0.0062999411 -0.0026064482 0.31947001 0.11797226
|
||||
38000 0.97135512 0.96486494 0.00076943974 0.0057397763 -0.0041174109 0.29106406 0.072790492
|
||||
39000 0.97386738 0.95218062 0.00079594844 0.0056308358 -0.0069006312 0.28553968 0.12417837
|
||||
40000 0.97914045 1.0033941 0.000830798 0.0055952714 -0.0086705514 0.28373621 0.1976663
|
||||
Loop time of 15.944 on 1 procs for 30000 steps with 20284 atoms
|
||||
|
||||
Performance: 16256.931 tau/day, 1881.589 timesteps/s, 38.166 Matom-step/s
|
||||
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.31871 | 0.31871 | 0.31871 | 0.0 | 2.00
|
||||
Neigh | 0.082974 | 0.082974 | 0.082974 | 0.0 | 0.52
|
||||
Comm | 0.16092 | 0.16092 | 0.16092 | 0.0 | 1.01
|
||||
Output | 0.0047257 | 0.0047257 | 0.0047257 | 0.0 | 0.03
|
||||
Modify | 15.189 | 15.189 | 15.189 | 0.0 | 95.27
|
||||
Other | | 0.1871 | | | 1.17
|
||||
|
||||
Nlocal: 20284 ave 20284 max 20284 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 76 ave 76 max 76 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 38 ave 38 max 38 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 38
|
||||
Ave neighs/atom = 0.0018733978
|
||||
Neighbor list builds = 1500
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:22
|
||||
363
examples/ASPHERE/line/log.21Sep24.line.srd.g++.4
Normal file
363
examples/ASPHERE/line/log.21Sep24.line.srd.g++.4
Normal file
@ -0,0 +1,363 @@
|
||||
LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-296-g061c80104a-modified)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# Aspherical shear demo - 2d line boxes, solvated by SRD particles
|
||||
|
||||
units lj
|
||||
atom_style line
|
||||
atom_modify first big
|
||||
dimension 2
|
||||
|
||||
read_data data.line.srd
|
||||
Reading data file ...
|
||||
orthogonal box = (-28.796757 -28.796757 -0.5) to (28.796757 28.796757 0.5)
|
||||
2 by 2 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
400 atoms
|
||||
400 lines
|
||||
read_data CPU = 0.003 seconds
|
||||
|
||||
# add small particles as hi density lattice
|
||||
|
||||
lattice sq 0.4
|
||||
Lattice spacing in x,y,z = 1.5811388 1.5811388 1.5811388
|
||||
region plane block INF INF INF INF -0.001 0.001
|
||||
lattice sq 10.0
|
||||
Lattice spacing in x,y,z = 0.31622777 0.31622777 0.31622777
|
||||
create_atoms 2 region plane
|
||||
Created 33489 atoms
|
||||
using lattice units in orthogonal box = (-28.796757 -28.796757 -0.5) to (28.796757 28.796757 0.5)
|
||||
create_atoms CPU = 0.001 seconds
|
||||
|
||||
group big type 1
|
||||
400 atoms in group big
|
||||
group small type 2
|
||||
33489 atoms in group small
|
||||
set group small mass 0.01
|
||||
Setting atom values ...
|
||||
33489 settings made for mass
|
||||
|
||||
# delete overlaps
|
||||
# must set 1-2 cutoff to non-zero value
|
||||
|
||||
pair_style lj/cut 1.5
|
||||
pair_coeff 1 1 1.0 1.0
|
||||
pair_coeff 2 2 0.0 1.0 0.0
|
||||
pair_coeff 1 2 1.0 1.0
|
||||
|
||||
delete_atoms overlap 1.5 small big
|
||||
System init for delete_atoms ...
|
||||
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 = 1.8
|
||||
ghost atom cutoff = 1.8
|
||||
binsize = 0.9, bins = 64 64 2
|
||||
2 neighbor lists, perpetual/occasional/extra = 1 1 0
|
||||
(1) command delete_atoms, occasional
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/2d
|
||||
bin: standard
|
||||
(2) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/2d
|
||||
bin: standard
|
||||
WARNING: Delete_atoms cutoff > minimum neighbor cutoff (src/delete_atoms.cpp:313)
|
||||
Deleted 13605 atoms, new total = 20284
|
||||
|
||||
# SRD run
|
||||
|
||||
reset_timestep 0
|
||||
|
||||
velocity small create 1.44 87287 loop geom
|
||||
|
||||
neighbor 0.8 multi
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
neigh_modify exclude molecule/intra big include big
|
||||
|
||||
comm_modify mode multi group big vel yes
|
||||
neigh_modify include big
|
||||
|
||||
# no pairwise interactions with small particles
|
||||
|
||||
pair_style line/lj 2.5
|
||||
pair_coeff 1 1 1.0 1.0 1.0 1.0 2.5
|
||||
pair_coeff 2 2 0.0 0.0 0.0 1.0 0.0
|
||||
pair_coeff 1 2 1.0 0.2 1.0 0.2 2.5
|
||||
|
||||
# use fix SRD to push small particles out from inside big ones
|
||||
# if comment out, big particles won't see SRD particles
|
||||
|
||||
timestep 0.0001
|
||||
|
||||
fix 1 big rigid molecule
|
||||
100 rigid bodies with 400 atoms
|
||||
fix 2 small srd 20 big 1.0 0.25 49894 search 0.2 cubic warn 0.0001 shift yes 49829 overlap yes collision noslip
|
||||
|
||||
fix 3 all deform 1 x scale 1.25 y scale 1.25
|
||||
fix 4 all enforce2d
|
||||
|
||||
# diagnostics
|
||||
|
||||
compute tsmall small temp/deform
|
||||
compute tbig big temp
|
||||
variable pebig equal pe*atoms/count(big)
|
||||
variable ebig equal etotal*atoms/count(big)
|
||||
|
||||
compute_modify tbig extra/dof -350
|
||||
|
||||
compute 1 big erotate/asphere
|
||||
compute 2 all ke
|
||||
compute 3 all pe
|
||||
variable toteng equal (c_1+c_2+c_3)/atoms
|
||||
|
||||
thermo 1000
|
||||
thermo_style custom step c_tsmall f_2[9] c_1 etotal v_pebig v_ebig press
|
||||
thermo_modify temp tbig
|
||||
WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:533)
|
||||
|
||||
compute 10 big property/atom end1x end1y end2x end2y
|
||||
|
||||
#dump 1 all custom 500 dump1.atom.srd id type x y z ix iy iz
|
||||
#dump 2 all custom 500 dump1.line.srd id type # c_10[1] c_10[2] c_10[3] c_10[4]
|
||||
|
||||
run 10000
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
|
||||
|
||||
@Article{Gissinger24,
|
||||
author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},
|
||||
title = {Type Label Framework for Bonded Force Fields in LAMMPS},
|
||||
journal = {J. Phys. Chem. B},
|
||||
year = 2024,
|
||||
volume = 128,
|
||||
number = 13,
|
||||
pages = {3282–-3297}
|
||||
}
|
||||
|
||||
- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2
|
||||
|
||||
@Article{Intveld08,
|
||||
author = {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest},
|
||||
title = {Accurate and Efficient Methods for Modeling Colloidal
|
||||
Mixtures in an Explicit Solvent using Molecular Dynamics},
|
||||
journal = {Comput.\ Phys.\ Commut.},
|
||||
year = 2008,
|
||||
volume = 179,
|
||||
pages = {320--329}
|
||||
}
|
||||
|
||||
@article{Shire2020,
|
||||
author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin},
|
||||
title = {{DEM} Simulations of Polydisperse Media: Efficient Contact
|
||||
Detection Applied to Investigate the Quasi-Static Limit},
|
||||
journal = {Computational Particle Mechanics},
|
||||
year = {2020}
|
||||
@article{Monti2022,
|
||||
author = {Monti, Joseph M. and Clemmer, Joel T. and Srivastava,
|
||||
Ishan and Silbert, Leonardo E. and Grest, Gary S.
|
||||
and Lechman, Jeremy B.},
|
||||
title = {Large-scale frictionless jamming with power-law particle
|
||||
size distributions},
|
||||
journal = {Phys. Rev. E},
|
||||
volume = {106}
|
||||
issue = {3}
|
||||
year = {2022}
|
||||
}
|
||||
|
||||
- fix srd command: doi:10.1063/1.3419070
|
||||
|
||||
@Article{Petersen10,
|
||||
author = {M. K. Petersen and J. B. Lechman and S. J. Plimpton and
|
||||
G. S. Grest and in 't Veld, P. J. and P. R. Schunk},
|
||||
title = {Mesoscale Hydrodynamics via Stochastic Rotation
|
||||
Dynamics: Comparison with {L}ennard-{J}ones Fluid},
|
||||
journal = {J.~Chem.\ Phys.},
|
||||
year = 2010,
|
||||
volume = 132,
|
||||
pages = 174106
|
||||
}
|
||||
|
||||
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
|
||||
WARNING: Using compute temp/deform with inconsistent fix deform remap option (src/compute_temp_deform.cpp:71)
|
||||
WARNING: Using fix srd with box deformation but no SRD thermostat (src/SRD/fix_srd.cpp:405)
|
||||
SRD info:
|
||||
SRD/big particles = 19884 400
|
||||
big particle diameter max/min = 1.9988171 0.50330564
|
||||
SRD temperature & lamda = 1 0.02
|
||||
SRD max distance & max velocity = 0.08 40
|
||||
SRD grid counts: 230 230 1
|
||||
SRD grid size: request, actual (xyz) = 0.25, 0.25040659 0.25040659 1
|
||||
SRD per actual grid cell = 0.45503978
|
||||
SRD viscosity = 0.92062623
|
||||
big/SRD mass density ratio = 12.298053
|
||||
WARNING: SRD bin size for fix srd differs from user request (src/SRD/fix_srd.cpp:2809)
|
||||
WARNING: Fix srd grid size > 1/4 of big particle diameter (src/SRD/fix_srd.cpp:2830)
|
||||
# of rescaled SRD velocities = 0
|
||||
ave/max small velocity = 15.906001 29.105426
|
||||
ave/max big velocity = 0 0
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 3.3
|
||||
ghost atom cutoff = 3.3
|
||||
binsize = 1.65, bins = 35 35 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair line/lj, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/multi/atomonly/newton
|
||||
stencil: half/multi/2d
|
||||
bin: multi
|
||||
Per MPI rank memory allocation (min/avg/max) = 13.44 | 13.45 | 13.47 Mbytes
|
||||
Step c_tsmall f_2[9] c_1 TotEng v_pebig v_ebig Press
|
||||
0 1.6084386 0 0 0 0 0 0
|
||||
1000 1.4539924 1.2578325 0.0001679809 0.0010497614 0 0.053233399 0.69841607
|
||||
2000 1.3516746 1.1693535 0.00031932331 0.0021450754 0 0.10877677 0.058141137
|
||||
3000 1.3294093 1.1539986 0.00032558495 0.0022345521 0 0.11331414 0.085892255
|
||||
4000 1.3049311 1.1174444 0.00039637116 0.0026520968 0 0.13448783 0.10574422
|
||||
5000 1.2790124 1.1209176 0.0004519172 0.0032635257 0 0.16549339 0.59225702
|
||||
6000 1.2631214 1.0868777 0.00052274216 0.003527049 0 0.17885666 0.26093936
|
||||
7000 1.2520054 1.0780954 0.00051683183 0.0038111141 0 0.1932616 -0.0014733978
|
||||
8000 1.2412037 1.0587149 0.00056620143 0.0038329297 0 0.19436786 0.31576462
|
||||
9000 1.2242125 1.0699712 0.00065335672 0.0039948578 0 0.20257924 0.19755012
|
||||
10000 1.2155758 1.0279682 0.00059730828 0.004142635 0 0.21007302 0.30022953
|
||||
Loop time of 1.92412 on 4 procs for 10000 steps with 20284 atoms
|
||||
|
||||
Performance: 44903.607 tau/day, 5197.177 timesteps/s, 105.420 Matom-step/s
|
||||
97.6% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.026855 | 0.027529 | 0.028377 | 0.4 | 1.43
|
||||
Neigh | 0.0073723 | 0.007433 | 0.0075693 | 0.1 | 0.39
|
||||
Comm | 0.062837 | 0.065574 | 0.066747 | 0.6 | 3.41
|
||||
Output | 0.00072894 | 0.00076558 | 0.00083361 | 0.0 | 0.04
|
||||
Modify | 1.7861 | 1.7926 | 1.8 | 0.4 | 93.16
|
||||
Other | | 0.03026 | | | 1.57
|
||||
|
||||
Nlocal: 5071 ave 5096 max 5051 min
|
||||
Histogram: 1 0 1 0 0 1 0 0 0 1
|
||||
Nghost: 44 ave 51 max 40 min
|
||||
Histogram: 2 0 0 1 0 0 0 0 0 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
|
||||
Neighbor list builds = 500
|
||||
Dangerous builds = 0
|
||||
|
||||
#undump 1
|
||||
#undump 2
|
||||
unfix 3
|
||||
|
||||
change_box all triclinic
|
||||
Changing box ...
|
||||
triclinic box = (-35.995947 -35.995947 -0.5) to (35.995947 35.995947 0.5) with tilt (0 0 0)
|
||||
|
||||
fix 2 small srd 20 big 1.0 0.25 49894 search 0.2 cubic warn 0.0001 shift yes 49829 overlap yes collision noslip #tstat yes
|
||||
|
||||
#dump 1 all custom 500 dump2.atom.srd id type x y z ix iy iz
|
||||
#dump 2 all custom 500 dump2.line.srd id type # c_10[1] c_10[2] c_10[3] c_10[4]
|
||||
|
||||
fix 3 all deform 1 xy erate 0.0002 units box remap v
|
||||
|
||||
run 30000
|
||||
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
|
||||
WARNING: Using fix srd with box deformation but no SRD thermostat (src/SRD/fix_srd.cpp:405)
|
||||
SRD info:
|
||||
SRD/big particles = 19884 400
|
||||
big particle diameter max/min = 1.9988171 0.50330564
|
||||
SRD temperature & lamda = 1 0.02
|
||||
SRD max distance & max velocity = 0.08 40
|
||||
SRD grid counts: 288 288 1
|
||||
SRD grid size: request, actual (xyz) = 0.25, 0.24997185 0.24997185 1
|
||||
SRD per actual grid cell = 0.26976265
|
||||
SRD viscosity = 1.0312189
|
||||
big/SRD mass density ratio = 20.672578
|
||||
WARNING: SRD bin size for fix srd differs from user request (src/SRD/fix_srd.cpp:2809)
|
||||
WARNING: Fix srd grid size > 1/4 of big particle diameter (src/SRD/fix_srd.cpp:2830)
|
||||
# of rescaled SRD velocities = 0
|
||||
ave/max small velocity = 12.826666 40
|
||||
ave/max big velocity = 0.53469722 1.7415554
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 3.3
|
||||
ghost atom cutoff = 3.3
|
||||
binsize = 1.65, bins = 44 44 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair line/lj, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/multi/atomonly/newton/tri
|
||||
stencil: half/multi/2d/tri
|
||||
bin: multi
|
||||
Per MPI rank memory allocation (min/avg/max) = 17.6 | 17.6 | 17.61 Mbytes
|
||||
Step c_tsmall f_2[9] c_1 TotEng v_pebig v_ebig Press
|
||||
10000 1.0416233 0 0.0005972922 0.0041426543 0 0.210074 0.016213064
|
||||
11000 1.0366852 1.0236717 0.00066926382 0.004404743 0 0.22336452 0.097686059
|
||||
12000 1.028695 1.0023004 0.00065323121 0.0043971164 0 0.22297777 0.30007875
|
||||
13000 1.0223214 1.0296267 0.00060201395 0.0041815724 0 0.21204754 0.17307062
|
||||
14000 1.0210601 1.0092227 0.00057020066 0.0041936718 0 0.2126611 0.13379405
|
||||
15000 1.0169223 1.003359 0.00060818329 0.0046120335 0 0.23387622 0.39144341
|
||||
16000 1.012222 0.99937463 0.00060471571 0.004533278 0 0.22988253 0.16026051
|
||||
17000 1.0087993 0.98937449 0.00061843646 0.0048888197 0 0.24791205 0.095507016
|
||||
18000 1.0030288 0.94092316 0.00054252694 0.0046740839 0 0.2370228 -0.070838649
|
||||
19000 1.0010739 0.99759814 0.00054041829 0.0045481798 0 0.2306382 0.1944996
|
||||
20000 1.004189 1.0157285 0.00053330893 0.0044999261 0 0.22819125 0.14452619
|
||||
21000 0.99601133 1.003771 0.00053282188 0.0048954851 0 0.24825005 0.20196263
|
||||
22000 0.99445408 1.0163465 0.00059954941 0.0051668276 0 0.26200983 0.21332194
|
||||
23000 0.99663947 0.94920707 0.00057729723 0.0051052499 0 0.25888722 0.19282224
|
||||
24000 0.99500015 1.0021742 0.00064312956 0.0053430656 0 0.27094686 0.18044164
|
||||
25000 0.99388189 0.98446723 0.00060150964 0.0054017824 0 0.27392438 0.18844037
|
||||
26000 0.99632932 0.94670024 0.00052479857 0.004905147 0 0.24874 0.17961314
|
||||
27000 0.99112962 1.0247118 0.00053159824 0.004752248 0 0.2409865 0.12037737
|
||||
28000 0.98887153 0.97734068 0.00052255365 0.0050199491 0 0.25456162 0.29110866
|
||||
29000 0.98938025 0.99467239 0.00053095044 0.0050303107 0 0.25508706 0.59776339
|
||||
30000 0.99081592 0.98822122 0.00056693985 0.0052452228 0 0.26598525 0.0150843
|
||||
31000 0.99050903 1.0184912 0.00056742049 0.0056515686 0 0.28659104 0.07877756
|
||||
32000 0.98929926 0.99257634 0.00058111732 0.005740055 0 0.29107819 0.19146041
|
||||
33000 0.98698723 0.94872564 0.00056547335 0.0057628447 0 0.29223385 0.076755599
|
||||
34000 0.98967998 0.98777081 0.00056045905 0.0055645603 0 0.28217885 0.095025284
|
||||
35000 0.98777734 0.95746323 0.00050104756 0.0055630681 -4.7847642e-05 0.28210318 0.25667997
|
||||
36000 0.98661597 0.98801246 0.00047074618 0.0054500805 -5.8956193e-05 0.27637358 0.18221607
|
||||
37000 0.98390111 0.9837894 0.00044581144 0.0054703357 -7.4197741e-05 0.27740072 0.11959303
|
||||
38000 0.98092646 1.0142057 0.0004945556 0.0056372628 -8.6736668e-05 0.2858656 0.017325263
|
||||
39000 0.98125957 0.94219822 0.00059691168 0.0060914156 -9.9726556e-05 0.30889569 0.0081217281
|
||||
40000 0.98362942 0.9649582 0.00062286697 0.0063736358 -0.00010700337 0.32320707 0.293121
|
||||
Loop time of 5.08621 on 4 procs for 30000 steps with 20284 atoms
|
||||
|
||||
Performance: 50961.296 tau/day, 5898.298 timesteps/s, 119.641 Matom-step/s
|
||||
98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.084321 | 0.084948 | 0.086233 | 0.3 | 1.67
|
||||
Neigh | 0.027521 | 0.029247 | 0.030632 | 0.7 | 0.58
|
||||
Comm | 0.19101 | 0.20262 | 0.2068 | 1.5 | 3.98
|
||||
Output | 0.0019581 | 0.0020369 | 0.0022544 | 0.3 | 0.04
|
||||
Modify | 4.681 | 4.6884 | 4.7051 | 0.4 | 92.18
|
||||
Other | | 0.07891 | | | 1.55
|
||||
|
||||
Nlocal: 5071 ave 5197 max 4951 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
Nghost: 44 ave 50 max 41 min
|
||||
Histogram: 2 0 0 1 0 0 0 0 0 1
|
||||
Neighs: 5.75 ave 12 max 0 min
|
||||
Histogram: 1 0 0 1 0 1 0 0 0 1
|
||||
|
||||
Total # of neighbors = 23
|
||||
Ave neighs/atom = 0.0011338986
|
||||
Neighbor list builds = 1500
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:07
|
||||
323
examples/ASPHERE/line/log.21Sep24.line.srd.g++.8
Normal file
323
examples/ASPHERE/line/log.21Sep24.line.srd.g++.8
Normal file
@ -0,0 +1,323 @@
|
||||
LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-296-g061c80104a-modified)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# Aspherical shear demo - 2d line boxes, solvated by SRD particles
|
||||
|
||||
units lj
|
||||
atom_style line
|
||||
atom_modify first big
|
||||
dimension 2
|
||||
|
||||
read_data data.line.srd
|
||||
Reading data file ...
|
||||
orthogonal box = (-28.796757 -28.796757 -0.5) to (28.796757 28.796757 0.5)
|
||||
4 by 2 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
400 atoms
|
||||
400 lines
|
||||
read_data CPU = 0.002 seconds
|
||||
|
||||
# add small particles as hi density lattice
|
||||
|
||||
lattice sq 0.4
|
||||
Lattice spacing in x,y,z = 1.5811388 1.5811388 1.5811388
|
||||
region plane block INF INF INF INF -0.001 0.001
|
||||
lattice sq 10.0
|
||||
Lattice spacing in x,y,z = 0.31622777 0.31622777 0.31622777
|
||||
create_atoms 2 region plane
|
||||
Created 33489 atoms
|
||||
using lattice units in orthogonal box = (-28.796757 -28.796757 -0.5) to (28.796757 28.796757 0.5)
|
||||
create_atoms CPU = 0.001 seconds
|
||||
|
||||
group big type 1
|
||||
400 atoms in group big
|
||||
group small type 2
|
||||
33489 atoms in group small
|
||||
set group small mass 0.01
|
||||
Setting atom values ...
|
||||
33489 settings made for mass
|
||||
|
||||
# delete overlaps
|
||||
# must set 1-2 cutoff to non-zero value
|
||||
|
||||
pair_style lj/cut 1.5
|
||||
pair_coeff 1 1 1.0 1.0
|
||||
pair_coeff 2 2 0.0 1.0 0.0
|
||||
pair_coeff 1 2 1.0 1.0
|
||||
|
||||
delete_atoms overlap 1.5 small big
|
||||
System init for delete_atoms ...
|
||||
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 = 1.8
|
||||
ghost atom cutoff = 1.8
|
||||
binsize = 0.9, bins = 64 64 2
|
||||
2 neighbor lists, perpetual/occasional/extra = 1 1 0
|
||||
(1) command delete_atoms, occasional
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/2d
|
||||
bin: standard
|
||||
(2) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/2d
|
||||
bin: standard
|
||||
WARNING: Delete_atoms cutoff > minimum neighbor cutoff (src/delete_atoms.cpp:313)
|
||||
Deleted 13605 atoms, new total = 20284
|
||||
|
||||
# SRD run
|
||||
|
||||
reset_timestep 0
|
||||
|
||||
velocity small create 1.44 87287 loop geom
|
||||
|
||||
neighbor 0.8 multi
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
neigh_modify exclude molecule/intra big include big
|
||||
|
||||
comm_modify mode multi group big vel yes
|
||||
neigh_modify include big
|
||||
|
||||
# no pairwise interactions with small particles
|
||||
|
||||
pair_style line/lj 2.5
|
||||
pair_coeff 1 1 1.0 1.0 1.0 1.0 2.5
|
||||
pair_coeff 2 2 0.0 0.0 0.0 1.0 0.0
|
||||
pair_coeff 1 2 1.0 0.2 1.0 0.2 2.5
|
||||
|
||||
# use fix SRD to push small particles out from inside big ones
|
||||
# if comment out, big particles won't see SRD particles
|
||||
|
||||
timestep 0.0002
|
||||
|
||||
fix 1 big rigid molecule
|
||||
100 rigid bodies with 400 atoms
|
||||
fix 2 small srd 20 big 1.0 0.25 49894 search 0.2 cubic warn 0.0001 shift yes 49829 overlap yes collision noslip
|
||||
|
||||
fix 3 all deform 1 x scale 1.25 y scale 1.25
|
||||
fix 4 all enforce2d
|
||||
|
||||
# diagnostics
|
||||
|
||||
compute tsmall small temp/deform
|
||||
compute tbig big temp
|
||||
variable pebig equal pe*atoms/count(big)
|
||||
variable ebig equal etotal*atoms/count(big)
|
||||
|
||||
compute_modify tbig extra/dof -350
|
||||
|
||||
compute 1 big erotate/asphere
|
||||
compute 2 all ke
|
||||
compute 3 all pe
|
||||
variable toteng equal (c_1+c_2+c_3)/atoms
|
||||
|
||||
thermo 1000
|
||||
thermo_style custom step c_tsmall f_2[9] c_1 etotal v_pebig v_ebig press
|
||||
thermo_modify temp tbig
|
||||
WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:533)
|
||||
|
||||
compute 10 big property/atom end1x end1y end2x end2y
|
||||
|
||||
#dump 1 all custom 500 dump1.atom.srd id type x y z ix iy iz
|
||||
#dump 2 all custom 500 dump1.line.srd id type # c_10[1] c_10[2] c_10[3] c_10[4]
|
||||
|
||||
run 10000
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
|
||||
|
||||
@Article{Gissinger24,
|
||||
author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},
|
||||
title = {Type Label Framework for Bonded Force Fields in LAMMPS},
|
||||
journal = {J. Phys. Chem. B},
|
||||
year = 2024,
|
||||
volume = 128,
|
||||
number = 13,
|
||||
pages = {3282–-3297}
|
||||
}
|
||||
|
||||
- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2
|
||||
|
||||
@Article{Intveld08,
|
||||
author = {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest},
|
||||
title = {Accurate and Efficient Methods for Modeling Colloidal
|
||||
Mixtures in an Explicit Solvent using Molecular Dynamics},
|
||||
journal = {Comput.\ Phys.\ Commut.},
|
||||
year = 2008,
|
||||
volume = 179,
|
||||
pages = {320--329}
|
||||
}
|
||||
|
||||
@article{Shire2020,
|
||||
author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin},
|
||||
title = {{DEM} Simulations of Polydisperse Media: Efficient Contact
|
||||
Detection Applied to Investigate the Quasi-Static Limit},
|
||||
journal = {Computational Particle Mechanics},
|
||||
year = {2020}
|
||||
@article{Monti2022,
|
||||
author = {Monti, Joseph M. and Clemmer, Joel T. and Srivastava,
|
||||
Ishan and Silbert, Leonardo E. and Grest, Gary S.
|
||||
and Lechman, Jeremy B.},
|
||||
title = {Large-scale frictionless jamming with power-law particle
|
||||
size distributions},
|
||||
journal = {Phys. Rev. E},
|
||||
volume = {106}
|
||||
issue = {3}
|
||||
year = {2022}
|
||||
}
|
||||
|
||||
- fix srd command: doi:10.1063/1.3419070
|
||||
|
||||
@Article{Petersen10,
|
||||
author = {M. K. Petersen and J. B. Lechman and S. J. Plimpton and
|
||||
G. S. Grest and in 't Veld, P. J. and P. R. Schunk},
|
||||
title = {Mesoscale Hydrodynamics via Stochastic Rotation
|
||||
Dynamics: Comparison with {L}ennard-{J}ones Fluid},
|
||||
journal = {J.~Chem.\ Phys.},
|
||||
year = 2010,
|
||||
volume = 132,
|
||||
pages = 174106
|
||||
}
|
||||
|
||||
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
|
||||
WARNING: Using compute temp/deform with inconsistent fix deform remap option (src/compute_temp_deform.cpp:71)
|
||||
WARNING: Using fix srd with box deformation but no SRD thermostat (src/SRD/fix_srd.cpp:405)
|
||||
SRD info:
|
||||
SRD/big particles = 19884 400
|
||||
big particle diameter max/min = 1.9988171 0.50330564
|
||||
SRD temperature & lamda = 1 0.04
|
||||
SRD max distance & max velocity = 0.16 40
|
||||
SRD grid counts: 230 230 1
|
||||
SRD grid size: request, actual (xyz) = 0.25, 0.25040659 0.25040659 1
|
||||
SRD per actual grid cell = 0.45503978
|
||||
SRD viscosity = 1.0732692
|
||||
big/SRD mass density ratio = 12.298053
|
||||
WARNING: SRD bin size for fix srd differs from user request (src/SRD/fix_srd.cpp:2809)
|
||||
WARNING: Fix srd grid size > 1/4 of big particle diameter (src/SRD/fix_srd.cpp:2830)
|
||||
# of rescaled SRD velocities = 0
|
||||
ave/max small velocity = 15.906001 29.105426
|
||||
ave/max big velocity = 0 0
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 3.3
|
||||
ghost atom cutoff = 3.3
|
||||
binsize = 1.65, bins = 35 35 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair line/lj, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/multi/atomonly/newton
|
||||
stencil: half/multi/2d
|
||||
bin: multi
|
||||
Per MPI rank memory allocation (min/avg/max) = 9.752 | 9.762 | 9.781 Mbytes
|
||||
Step c_tsmall f_2[9] c_1 TotEng v_pebig v_ebig Press
|
||||
0 1.4809886 0 0 0 0 0 0
|
||||
1000 1.2265081 1.1522909 0.00027866069 0.0022427232 0 0.1137285 0.58262976
|
||||
2000 1.1757141 1.1251323 0.00040597152 0.003287261 0 0.16669701 0.27109853
|
||||
3000 1.126304 1.0646585 0.00050542958 0.0040748897 0 0.20663766 0.36959653
|
||||
4000 1.1140297 1.0761435 0.00060430927 0.0052863645 0 0.26807154 0.35099205
|
||||
5000 1.0823307 1.0256814 0.00066557681 0.0051213284 0 0.25970256 0.28491631
|
||||
6000 1.0656188 1.0387091 0.00066454105 0.005213537 0 0.26437846 0.2150581
|
||||
7000 1.0600108 1.0099931 0.0007238719 0.005470459 0 0.27740698 0.21846568
|
||||
8000 1.0464374 1.0049819 0.00061068366 0.0053702582 0 0.27232579 0.1326171
|
||||
9000 1.0381097 1.0126049 0.00057318728 0.0055976321 0 0.28385592 0.16797796
|
||||
10000 1.0312982 1.0018962 0.00050597007 0.0051153126 0 0.2593975 0.15281043
|
||||
Loop time of 1.2997 on 8 procs for 10000 steps with 20284 atoms
|
||||
|
||||
Performance: 132953.355 tau/day, 7694.060 timesteps/s, 156.066 Matom-step/s
|
||||
96.7% CPU use with 8 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.01406 | 0.014495 | 0.01532 | 0.3 | 1.12
|
||||
Neigh | 0.0051916 | 0.0053424 | 0.0054386 | 0.1 | 0.41
|
||||
Comm | 0.062053 | 0.065305 | 0.069014 | 0.9 | 5.02
|
||||
Output | 0.00062289 | 0.00065254 | 0.00077243 | 0.0 | 0.05
|
||||
Modify | 1.169 | 1.178 | 1.1905 | 0.6 | 90.64
|
||||
Other | | 0.03589 | | | 2.76
|
||||
|
||||
Nlocal: 2535.5 ave 2637 max 2476 min
|
||||
Histogram: 1 3 1 1 0 0 0 0 1 1
|
||||
Nghost: 31.125 ave 42 max 25 min
|
||||
Histogram: 3 0 1 2 0 0 0 0 1 1
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 8 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 0
|
||||
Ave neighs/atom = 0
|
||||
Neighbor list builds = 500
|
||||
Dangerous builds = 0
|
||||
|
||||
#undump 1
|
||||
#undump 2
|
||||
unfix 3
|
||||
|
||||
change_box all triclinic
|
||||
Changing box ...
|
||||
triclinic box = (-35.995947 -35.995947 -0.5) to (35.995947 35.995947 0.5) with tilt (0 0 0)
|
||||
|
||||
fix 2 small srd 20 big 1.0 0.25 49894 search 0.2 cubic warn 0.0001 shift yes 49829 overlap yes collision noslip #tstat yes
|
||||
|
||||
#dump 1 all custom 500 dump2.atom.srd id type x y z ix iy iz
|
||||
#dump 2 all custom 500 dump2.line.srd id type # c_10[1] c_10[2] c_10[3] c_10[4]
|
||||
|
||||
fix 3 all deform 1 xy erate 0.0002 units box remap v
|
||||
|
||||
run 40000
|
||||
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
|
||||
WARNING: Using fix srd with box deformation but no SRD thermostat (src/SRD/fix_srd.cpp:405)
|
||||
SRD info:
|
||||
SRD/big particles = 19884 400
|
||||
big particle diameter max/min = 1.9988171 0.50330564
|
||||
SRD temperature & lamda = 1 0.04
|
||||
SRD max distance & max velocity = 0.16 40
|
||||
SRD grid counts: 288 288 1
|
||||
SRD grid size: request, actual (xyz) = 0.25, 0.24997185 0.24997185 1
|
||||
SRD per actual grid cell = 0.26976265
|
||||
SRD viscosity = 1.5799049
|
||||
big/SRD mass density ratio = 20.672578
|
||||
WARNING: SRD bin size for fix srd differs from user request (src/SRD/fix_srd.cpp:2809)
|
||||
WARNING: Fix srd grid size > 1/4 of big particle diameter (src/SRD/fix_srd.cpp:2830)
|
||||
# of rescaled SRD velocities = 1
|
||||
ave/max small velocity = 12.481632 40
|
||||
ave/max big velocity = 0.58815233 1.5489134
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 3.3
|
||||
ghost atom cutoff = 3.3
|
||||
binsize = 1.65, bins = 44 44 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair line/lj, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/multi/atomonly/newton/tri
|
||||
stencil: half/multi/2d/tri
|
||||
bin: multi
|
||||
Per MPI rank memory allocation (min/avg/max) = 11.95 | 11.95 | 11.95 Mbytes
|
||||
Step c_tsmall f_2[9] c_1 TotEng v_pebig v_ebig Press
|
||||
10000 0.98889306 0 0.00050595647 0.0051153289 0 0.25939833 0.020019811
|
||||
11000 0.98995417 0.99721412 0.0005166709 0.0054320552 0 0.27545952 0.03376188
|
||||
12000 0.99401168 0.95502319 0.00053659416 0.0054974426 0 0.27877531 0.056856034
|
||||
13000 0.98790692 0.96488357 0.00061076364 0.0053196554 0 0.26975972 0.2677228
|
||||
14000 0.98939233 0.98809694 0.00052317779 0.0050536922 0 0.25627273 0.20381427
|
||||
15000 0.99046365 0.97048828 0.00056914402 0.0053274908 0 0.27015706 0.082163088
|
||||
16000 0.99743447 1.0111983 0.00053706165 0.0048068384 0 0.24375478 0.06429569
|
||||
17000 0.99622359 1.0124982 0.0005905197 0.0055966416 -7.4541903e-05 0.2838057 0.25418037
|
||||
18000 0.99283929 0.99581721 0.00061730878 0.0059098964 -0.00014754106 0.29969084 0.12701702
|
||||
19000 0.99175517 1.0115581 0.0005128714 0.0059214809 -0.00046203987 0.30027829 0.2640506
|
||||
20000 0.98895811 0.97731528 0.00052294314 0.0055670021 -0.0016029702 0.28230268 0.26239209
|
||||
21000 0.98904093 0.98120258 0.00054169978 0.0052762731 -0.0026834879 0.26755981 0.15432481
|
||||
22000 0.98773149 0.99217218 0.00056091602 0.0052754729 -0.0044093345 0.26751923 0.2208051
|
||||
23000 0.98802862 0.96564549 0.00062226338 0.0053263454 -0.008790914 0.27009898 0.18058977
|
||||
24000 0.98754002 1.024015 0.00057178953 0.0054083382 -0.0094859317 0.27425683 0.01598147
|
||||
25000 0.98656341 0.94647246 0.00066215791 0.0053555849 -0.014877058 0.27158171 0.28794628
|
||||
26000 0.98750471 1.0077626 0.00058955769 0.0057081639 -0.013151869 0.28946099 0.20814911
|
||||
27
|
||||
Reference in New Issue
Block a user