forked from lijiext/lammps
Added example script and input data file showing benefits of new fix gravity and fix rigid options
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#Pour composite granular particles on flat wall
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newton on
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atom_style sphere
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atom_modify map array sort 0 0
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thermo_modify flush yes
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units si
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variable minrad equal 0.5
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variable maxrad equal 1.4
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variable skin equal 0.3*${maxrad}
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boundary p p f
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region reg block 0 20 0 20 0 200 units box
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create_box 1 reg
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fix prop all property/atom mol ghost yes
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variable dumpfreq equal 1000
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variable logfreq equal 1000
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pair_style gran/hooke/history 4e5 NULL 1e2 NULL 0.5 0
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pair_coeff * *
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timestep 0.0001
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group particles type 1
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atom_modify first particles
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neighbor ${skin} bin
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group rigid type 1
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neigh_modify every 1 delay 0 check yes exclude molecule/intra all
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thermo ${logfreq}
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thermo_style custom step cpu atoms ke
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thermo_modify flush yes lost warn
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comm_modify vel yes cutoff 3
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molecule mymol molecule.data
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region pourreg block 5 15 5 15 80 100 side in units box
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#Note: in versions prior to 1/2020, the 'disable' keyword to fix/gravity
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# and the 'gravity' keyword to fix rigid/small were not available.
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# These settings produce undesirable behavior, where gravity can induce
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# torque on rigid bodies.
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#fix gravfix all gravity 9.8 vector 0 0 -1 #disable
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#fix rigidfix all rigid/small molecule mol mymol #gravity gravfix
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#The correct behavior is recovered with the following settings:
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fix gravfix all gravity 9.8 vector 0 0 -1 disable
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fix rigidfix all rigid/small molecule mol mymol gravity gravfix
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fix pourfix all pour 5 0 1234 region pourreg mol mymol rigid rigidfix
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fix zwall all wall/gran hooke/history 4000.0 NULL 100.0 NULL 0.5 0 zplane 0.1 NULL
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dump 1 all custom 1000 molecule_pour.dump id type mass radius x y z fx fy fz
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run 100000
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LAMMPS data file created for rigid body molecule template
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5 atoms
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2.3388800000000005 mass
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6.002239704473936 4.99 4.989999999999999 com
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116.79265620480001 144.26721336320003 144.26721336320006 -70.05220681600004 -70.05220681600002 -58.238345888000005 inertia
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Coords
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1 5 5 5
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2 5.1 5.0 5.0
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3 5.2 5.0 5.0
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4 6.2 5.0 5.0
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5 7.2 5.0 5.0
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Types
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1 1
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2 1
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3 1
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4 1
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5 1
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Diameters
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1 1.0
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2 0.9
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3 1.2
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4 1.2
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5 1.0
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Masses
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1 0.5235987755982988
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2 0.3817035074111599
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3 0.9047786842338602
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4 0.9047786842338602
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5 0.5235987755982988
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