970 lines
46 KiB
Groff
970 lines
46 KiB
Groff
LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-653-ge4a654c7cd-modified)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
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using 1 OpenMP thread(s) per MPI task
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#===========================================================================#
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# Toy car driving down a system with a floor and ceiling. #
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# #
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# The car is first constructed by condensing particles onto various regions#
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# that make up the car's parts. Then the car moves in a lattice Boltzmann #
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# fluid. This requires compilation with the RIGID and LATBOLTZ packages #
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# You will need to uncomment the dump options to get useful output. #
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#===========================================================================#
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units cgs
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dimension 3
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boundary p p f
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atom_style atomic
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processors * 1 *
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#-------------------------------------------------------------------------#
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# Set up the simulation box
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#-------------------------------------------------------------------------#
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variable dx equal 1.5
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variable more equal 6.5
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variable xl equal "-32*v_dx"
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variable xh equal "32*v_dx"
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variable yl equal "-60*v_dx"
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variable yh equal "420*v_dx"
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variable zl equal "-6*v_dx"
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variable zh equal "58*v_dx"
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region mybox block ${xl} ${xh} ${yl} ${yh} ${zl} ${zh}
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region mybox block -48 ${xh} ${yl} ${yh} ${zl} ${zh}
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region mybox block -48 48 ${yl} ${yh} ${zl} ${zh}
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region mybox block -48 48 -90 ${yh} ${zl} ${zh}
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region mybox block -48 48 -90 630 ${zl} ${zh}
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region mybox block -48 48 -90 630 -9 ${zh}
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region mybox block -48 48 -90 630 -9 87
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create_box 14 mybox
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Created orthogonal box = (-48 -90 -9) to (48 630 87)
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2 by 1 by 2 MPI processor grid
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#-------------------------------------------------------------------------#
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# Creating the regions and filling them with atoms assigned to surge_group
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#-------------------------------------------------------------------------#
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variable density equal 0.001184
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variable sigma equal "1.2*v_dx" #"1.2*v_dx"
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variable rcutlj equal "v_sigma*2^(1/6)"
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variable rcutlj93 equal "v_sigma*(2/5)^(1/6)"
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#-------------------------------------------------------------------------#
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# Creating the cylinder
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#-------------------------------------------------------------------------#
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variable c1 equal 12.5
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variable c2 equal -1.5
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variable radius equal 6.0
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variable lo equal 9.5
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variable hi equal 12.5
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region mycylinderinside1 cylinder x ${c1} ${c2} ${radius} ${lo} ${hi}
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region mycylinderinside1 cylinder x 12.5 ${c2} ${radius} ${lo} ${hi}
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region mycylinderinside1 cylinder x 12.5 -1.5 ${radius} ${lo} ${hi}
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region mycylinderinside1 cylinder x 12.5 -1.5 6 ${lo} ${hi}
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region mycylinderinside1 cylinder x 12.5 -1.5 6 9.5 ${hi}
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region mycylinderinside1 cylinder x 12.5 -1.5 6 9.5 12.5
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variable n_nodes_Cy_1 equal "round(v_more*0.28*((2*PI*v_radius*(v_hi-v_lo))+(2*PI*(v_radius)^2)))"
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create_atoms 1 random ${n_nodes_Cy_1} 1234 mycylinderinside1 units box
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create_atoms 1 random 618 1234 mycylinderinside1 units box
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Created 618 atoms
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using box units in orthogonal box = (-48 -90 -9) to (48 630 87)
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create_atoms CPU = 0.001 seconds
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variable radius_2 equal "v_radius + v_rcutlj93"
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variable hi_2 equal "v_hi + 2*v_rcutlj93"
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variable lo_2 equal "v_lo - v_rcutlj93"
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region mycylinder1 cylinder x ${c1} ${c2} ${radius_2} ${lo_2} ${hi_2}
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region mycylinder1 cylinder x 12.5 ${c2} ${radius_2} ${lo_2} ${hi_2}
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region mycylinder1 cylinder x 12.5 -1.5 ${radius_2} ${lo_2} ${hi_2}
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region mycylinder1 cylinder x 12.5 -1.5 7.5450735940786 ${lo_2} ${hi_2}
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region mycylinder1 cylinder x 12.5 -1.5 7.5450735940786 7.9549264059214 ${hi_2}
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region mycylinder1 cylinder x 12.5 -1.5 7.5450735940786 7.9549264059214 15.5901471881572
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group gcylinder1 region mycylinder1
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618 atoms in group gcylinder1
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#-------------------------------------------------------------------------#
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# Creating the cylinder
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#-------------------------------------------------------------------------#
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variable c1 equal -9.0
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variable c2 equal -1.5
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variable radius equal 6.0
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variable lo equal 9.5
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variable hi equal 12.5
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region mycylinderinside2 cylinder x ${c1} ${c2} ${radius} ${lo} ${hi}
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region mycylinderinside2 cylinder x -9 ${c2} ${radius} ${lo} ${hi}
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region mycylinderinside2 cylinder x -9 -1.5 ${radius} ${lo} ${hi}
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region mycylinderinside2 cylinder x -9 -1.5 6 ${lo} ${hi}
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region mycylinderinside2 cylinder x -9 -1.5 6 9.5 ${hi}
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region mycylinderinside2 cylinder x -9 -1.5 6 9.5 12.5
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variable n_nodes_Cy_2 equal "round(v_more*0.28*((2*PI*v_radius*(v_hi-v_lo))+(2*PI*(v_radius)^2)))"
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create_atoms 2 random ${n_nodes_Cy_2} 1234 mycylinderinside2 units box
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create_atoms 2 random 618 1234 mycylinderinside2 units box
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Created 618 atoms
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using box units in orthogonal box = (-48 -90 -9) to (48 630 87)
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create_atoms CPU = 0.000 seconds
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variable radius_2 equal "v_radius + v_rcutlj93"
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variable hi_2 equal "v_hi + 2*v_rcutlj93"
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variable lo_2 equal "v_lo - v_rcutlj93"
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region mycylinder2 cylinder x ${c1} ${c2} ${radius_2} ${lo_2} ${hi_2}
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region mycylinder2 cylinder x -9 ${c2} ${radius_2} ${lo_2} ${hi_2}
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region mycylinder2 cylinder x -9 -1.5 ${radius_2} ${lo_2} ${hi_2}
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region mycylinder2 cylinder x -9 -1.5 7.5450735940786 ${lo_2} ${hi_2}
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region mycylinder2 cylinder x -9 -1.5 7.5450735940786 7.9549264059214 ${hi_2}
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region mycylinder2 cylinder x -9 -1.5 7.5450735940786 7.9549264059214 15.5901471881572
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group gcylinder2 region mycylinder2
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618 atoms in group gcylinder2
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#-------------------------------------------------------------------------#
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# Creating the cylinder
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#-------------------------------------------------------------------------#
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variable c1 equal -9.0
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variable c2 equal -1.5
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variable radius equal 6.0
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variable lo equal -12.5
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variable hi equal -9.5
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region mycylinderinside3 cylinder x ${c1} ${c2} ${radius} ${lo} ${hi}
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region mycylinderinside3 cylinder x -9 ${c2} ${radius} ${lo} ${hi}
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region mycylinderinside3 cylinder x -9 -1.5 ${radius} ${lo} ${hi}
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region mycylinderinside3 cylinder x -9 -1.5 6 ${lo} ${hi}
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region mycylinderinside3 cylinder x -9 -1.5 6 -12.5 ${hi}
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region mycylinderinside3 cylinder x -9 -1.5 6 -12.5 -9.5
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variable n_nodes_Cy_3 equal "round(v_more*0.28*((2*PI*v_radius*(v_hi-v_lo))+(2*PI*(v_radius)^2)))"
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create_atoms 3 random ${n_nodes_Cy_3} 1234 mycylinderinside3 units box
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create_atoms 3 random 618 1234 mycylinderinside3 units box
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Created 618 atoms
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using box units in orthogonal box = (-48 -90 -9) to (48 630 87)
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create_atoms CPU = 0.000 seconds
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variable radius_2 equal "v_radius + v_rcutlj93"
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variable hi_2 equal "v_hi + v_rcutlj93"
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variable lo_2 equal "v_lo - 2*v_rcutlj93"
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region mycylinder3 cylinder x ${c1} ${c2} ${radius_2} ${lo_2} ${hi_2}
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region mycylinder3 cylinder x -9 ${c2} ${radius_2} ${lo_2} ${hi_2}
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region mycylinder3 cylinder x -9 -1.5 ${radius_2} ${lo_2} ${hi_2}
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region mycylinder3 cylinder x -9 -1.5 7.5450735940786 ${lo_2} ${hi_2}
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region mycylinder3 cylinder x -9 -1.5 7.5450735940786 -15.5901471881572 ${hi_2}
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region mycylinder3 cylinder x -9 -1.5 7.5450735940786 -15.5901471881572 -7.9549264059214
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group gcylinder3 region mycylinder3
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618 atoms in group gcylinder3
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#-------------------------------------------------------------------------#
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# Creating the cylinder
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#-------------------------------------------------------------------------#
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variable c1 equal 12.0
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variable c2 equal -1.5
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variable radius equal 6.0
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variable lo equal -12.5
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variable hi equal -9.5
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region mycylinderinside4 cylinder x ${c1} ${c2} ${radius} ${lo} ${hi}
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region mycylinderinside4 cylinder x 12 ${c2} ${radius} ${lo} ${hi}
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region mycylinderinside4 cylinder x 12 -1.5 ${radius} ${lo} ${hi}
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region mycylinderinside4 cylinder x 12 -1.5 6 ${lo} ${hi}
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region mycylinderinside4 cylinder x 12 -1.5 6 -12.5 ${hi}
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region mycylinderinside4 cylinder x 12 -1.5 6 -12.5 -9.5
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variable n_nodes_Cy_4 equal "round(v_more*0.28*((2*PI*v_radius*(v_hi-v_lo))+(2*PI*(v_radius)^2)))"
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create_atoms 4 random ${n_nodes_Cy_4} 1234 mycylinderinside4 units box
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create_atoms 4 random 618 1234 mycylinderinside4 units box
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Created 618 atoms
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using box units in orthogonal box = (-48 -90 -9) to (48 630 87)
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create_atoms CPU = 0.000 seconds
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variable radius_2 equal "v_radius + v_rcutlj93"
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variable hi_2 equal "v_hi + v_rcutlj93"
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variable lo_2 equal "v_lo - 2*v_rcutlj93"
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region mycylinder4 cylinder x ${c1} ${c2} ${radius_2} ${lo_2} ${hi_2}
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region mycylinder4 cylinder x 12 ${c2} ${radius_2} ${lo_2} ${hi_2}
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region mycylinder4 cylinder x 12 -1.5 ${radius_2} ${lo_2} ${hi_2}
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region mycylinder4 cylinder x 12 -1.5 7.5450735940786 ${lo_2} ${hi_2}
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region mycylinder4 cylinder x 12 -1.5 7.5450735940786 -15.5901471881572 ${hi_2}
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region mycylinder4 cylinder x 12 -1.5 7.5450735940786 -15.5901471881572 -7.9549264059214
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group gcylinder4 region mycylinder4
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618 atoms in group gcylinder4
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#-------------------------------------------------------------------------#
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# Creating the prism
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#-------------------------------------------------------------------------#
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variable xlo1 equal -5.0
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variable xhi1 equal 5.0
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variable ylo1 equal -15.0
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variable yhi1 equal 15.0
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variable zlo1 equal -6.0
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variable zhi1 equal 6.0
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region myprisminside1 block ${xlo1} ${xhi1} ${ylo1} ${yhi1} ${zlo1} ${zhi1}
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region myprisminside1 block -5 ${xhi1} ${ylo1} ${yhi1} ${zlo1} ${zhi1}
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region myprisminside1 block -5 5 ${ylo1} ${yhi1} ${zlo1} ${zhi1}
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region myprisminside1 block -5 5 -15 ${yhi1} ${zlo1} ${zhi1}
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region myprisminside1 block -5 5 -15 15 ${zlo1} ${zhi1}
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region myprisminside1 block -5 5 -15 15 -6 ${zhi1}
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region myprisminside1 block -5 5 -15 15 -6 6
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variable n_nodes_P_1 equal "(round(v_more*3.4*(6*(10.0)^2)/(PI*v_dx^2)))"
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create_atoms 5 random ${n_nodes_P_1} 1234 myprisminside1 units box
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create_atoms 5 random 1876 1234 myprisminside1 units box
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Created 1876 atoms
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using box units in orthogonal box = (-48 -90 -9) to (48 630 87)
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create_atoms CPU = 0.000 seconds
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variable xlo1_2 equal "v_xlo1 - v_rcutlj93/2"
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variable xhi1_2 equal "v_xhi1 + v_rcutlj93/2"
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variable ylo1_2 equal "v_ylo1 - v_rcutlj93/2"
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variable yhi1_2 equal "v_yhi1 + v_rcutlj93/2"
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variable zlo1_2 equal "v_zlo1 - v_rcutlj93/2"
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variable zhi1_2 equal "v_zhi1 + v_rcutlj93/2"
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region myprism1 block ${xlo1_2} ${xhi1_2} ${ylo1_2} ${yhi1_2} ${zlo1_2} ${zhi1_2}
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region myprism1 block -5.7725367970393 ${xhi1_2} ${ylo1_2} ${yhi1_2} ${zlo1_2} ${zhi1_2}
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region myprism1 block -5.7725367970393 5.7725367970393 ${ylo1_2} ${yhi1_2} ${zlo1_2} ${zhi1_2}
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region myprism1 block -5.7725367970393 5.7725367970393 -15.7725367970393 ${yhi1_2} ${zlo1_2} ${zhi1_2}
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region myprism1 block -5.7725367970393 5.7725367970393 -15.7725367970393 15.7725367970393 ${zlo1_2} ${zhi1_2}
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region myprism1 block -5.7725367970393 5.7725367970393 -15.7725367970393 15.7725367970393 -6.7725367970393 ${zhi1_2}
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region myprism1 block -5.7725367970393 5.7725367970393 -15.7725367970393 15.7725367970393 -6.7725367970393 6.7725367970393
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group gprism1 region myprism1
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1876 atoms in group gprism1
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#-------------------------------------------------------------------------#
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# Creating the rear wing
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#-------------------------------------------------------------------------#
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variable xlo2 equal -10.0
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variable xhi2 equal 10.0
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variable ylo2 equal 14.0
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variable yhi2 equal 22.0
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variable zlo2 equal 10.0
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variable zhi2 equal 12.0
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region myprisminside2 block ${xlo2} ${xhi2} ${ylo2} ${yhi2} ${zlo2} ${zhi2}
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region myprisminside2 block -10 ${xhi2} ${ylo2} ${yhi2} ${zlo2} ${zhi2}
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region myprisminside2 block -10 10 ${ylo2} ${yhi2} ${zlo2} ${zhi2}
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region myprisminside2 block -10 10 14 ${yhi2} ${zlo2} ${zhi2}
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region myprisminside2 block -10 10 14 22 ${zlo2} ${zhi2}
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region myprisminside2 block -10 10 14 22 10 ${zhi2}
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region myprisminside2 block -10 10 14 22 10 12
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variable n_nodes_P_2 equal "(round(v_more*0.93*(6*(7.0)^2)/(PI*v_dx^2)))"
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create_atoms 6 random ${n_nodes_P_2} 1234 myprisminside2 units box
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create_atoms 6 random 251 1234 myprisminside2 units box
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Created 251 atoms
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using box units in orthogonal box = (-48 -90 -9) to (48 630 87)
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create_atoms CPU = 0.000 seconds
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variable xlo2_2 equal "v_xlo2 - v_rcutlj93/2"
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variable xhi2_2 equal "v_xhi2 + v_rcutlj93/2"
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variable ylo2_2 equal "v_ylo2 - v_rcutlj93/2"
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variable yhi2_2 equal "v_yhi2 + v_rcutlj93/2"
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variable zlo2_2 equal "v_zlo2 - v_rcutlj93/2"
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variable zhi2_2 equal "v_zhi2 + v_rcutlj93/2"
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region myprism2 block ${xlo2_2} ${xhi2_2} ${ylo2_2} ${yhi2_2} ${zlo2_2} ${zhi2_2}
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region myprism2 block -10.7725367970393 ${xhi2_2} ${ylo2_2} ${yhi2_2} ${zlo2_2} ${zhi2_2}
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region myprism2 block -10.7725367970393 10.7725367970393 ${ylo2_2} ${yhi2_2} ${zlo2_2} ${zhi2_2}
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region myprism2 block -10.7725367970393 10.7725367970393 13.2274632029607 ${yhi2_2} ${zlo2_2} ${zhi2_2}
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region myprism2 block -10.7725367970393 10.7725367970393 13.2274632029607 22.7725367970393 ${zlo2_2} ${zhi2_2}
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region myprism2 block -10.7725367970393 10.7725367970393 13.2274632029607 22.7725367970393 9.2274632029607 ${zhi2_2}
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region myprism2 block -10.7725367970393 10.7725367970393 13.2274632029607 22.7725367970393 9.2274632029607 12.7725367970393
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group gprism2 region myprism2
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251 atoms in group gprism2
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#-------------------------------------------------------------------------#
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# Creating the rear wing stand
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#-------------------------------------------------------------------------#
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variable xlo3 equal -2.0
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variable xhi3 equal 2.0
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variable ylo3 equal 17.0
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variable yhi3 equal 19.0
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variable zlo3 equal -2.0
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variable zhi3 equal 7.0
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region myprisminside3 block ${xlo3} ${xhi3} ${ylo3} ${yhi3} ${zlo3} ${zhi3}
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region myprisminside3 block -2 ${xhi3} ${ylo3} ${yhi3} ${zlo3} ${zhi3}
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region myprisminside3 block -2 2 ${ylo3} ${yhi3} ${zlo3} ${zhi3}
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region myprisminside3 block -2 2 17 ${yhi3} ${zlo3} ${zhi3}
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region myprisminside3 block -2 2 17 19 ${zlo3} ${zhi3}
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region myprisminside3 block -2 2 17 19 -2 ${zhi3}
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region myprisminside3 block -2 2 17 19 -2 7
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variable n_nodes_P_3 equal "(round(v_more*0.32*(6*(6.0)^2)/(PI*v_dx^2)))"
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create_atoms 7 random ${n_nodes_P_3} 1234 myprisminside3 units box
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create_atoms 7 random 64 1234 myprisminside3 units box
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Created 64 atoms
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using box units in orthogonal box = (-48 -90 -9) to (48 630 87)
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create_atoms CPU = 0.000 seconds
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variable xlo3_2 equal "v_xlo3 - v_rcutlj93/2"
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variable xhi3_2 equal "v_xhi3 + v_rcutlj93/2"
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variable ylo3_2 equal "v_ylo3 - v_rcutlj93/2"
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variable yhi3_2 equal "v_yhi3 + v_rcutlj93/2"
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variable zlo3_2 equal "v_zlo3 - v_rcutlj93/2"
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variable zhi3_2 equal "v_zhi3 + v_rcutlj93/2"
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region myprism3 block ${xlo3_2} ${xhi3_2} ${ylo3_2} ${yhi3_2} ${zlo3_2} ${zhi3_2}
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region myprism3 block -2.7725367970393 ${xhi3_2} ${ylo3_2} ${yhi3_2} ${zlo3_2} ${zhi3_2}
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region myprism3 block -2.7725367970393 2.7725367970393 ${ylo3_2} ${yhi3_2} ${zlo3_2} ${zhi3_2}
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region myprism3 block -2.7725367970393 2.7725367970393 16.2274632029607 ${yhi3_2} ${zlo3_2} ${zhi3_2}
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region myprism3 block -2.7725367970393 2.7725367970393 16.2274632029607 19.7725367970393 ${zlo3_2} ${zhi3_2}
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region myprism3 block -2.7725367970393 2.7725367970393 16.2274632029607 19.7725367970393 -2.7725367970393 ${zhi3_2}
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region myprism3 block -2.7725367970393 2.7725367970393 16.2274632029607 19.7725367970393 -2.7725367970393 7.7725367970393
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group gprism3 region myprism3
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64 atoms in group gprism3
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#-------------------------------------------------------------------------#
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# Creating the front wing
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#-------------------------------------------------------------------------#
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variable xlo4 equal -10.0
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variable xhi4 equal 10.0
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variable ylo4 equal -26.5
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variable yhi4 equal -22.0
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variable zlo4 equal -5.0
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variable zhi4 equal -3.0
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region myprisminside4 block ${xlo4} ${xhi4} ${ylo4} ${yhi4} ${zlo4} ${zhi4}
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region myprisminside4 block -10 ${xhi4} ${ylo4} ${yhi4} ${zlo4} ${zhi4}
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region myprisminside4 block -10 10 ${ylo4} ${yhi4} ${zlo4} ${zhi4}
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region myprisminside4 block -10 10 -26.5 ${yhi4} ${zlo4} ${zhi4}
|
|
region myprisminside4 block -10 10 -26.5 -22 ${zlo4} ${zhi4}
|
|
region myprisminside4 block -10 10 -26.5 -22 -5 ${zhi4}
|
|
region myprisminside4 block -10 10 -26.5 -22 -5 -3
|
|
variable n_nodes_P_4 equal "(round(v_more*1.47*(6*(4.0)^2)/(PI*v_dx^2)))"
|
|
create_atoms 8 random ${n_nodes_P_4} 1234 myprisminside4 units box
|
|
create_atoms 8 random 130 1234 myprisminside4 units box
|
|
Created 130 atoms
|
|
using box units in orthogonal box = (-48 -90 -9) to (48 630 87)
|
|
create_atoms CPU = 0.000 seconds
|
|
|
|
variable xlo4_2 equal "v_xlo4 - v_rcutlj93/2"
|
|
variable xhi4_2 equal "v_xhi4 + v_rcutlj93/2"
|
|
variable ylo4_2 equal "v_ylo4 - v_rcutlj93/2"
|
|
variable yhi4_2 equal "v_yhi4 + v_rcutlj93/2"
|
|
variable zlo4_2 equal "v_zlo4 - v_rcutlj93/2"
|
|
variable zhi4_2 equal "v_zhi4 + v_rcutlj93/2"
|
|
|
|
region myprism4 block ${xlo4_2} ${xhi4_2} ${ylo4_2} ${yhi4_2} ${zlo4_2} ${zhi4_2}
|
|
region myprism4 block -10.7725367970393 ${xhi4_2} ${ylo4_2} ${yhi4_2} ${zlo4_2} ${zhi4_2}
|
|
region myprism4 block -10.7725367970393 10.7725367970393 ${ylo4_2} ${yhi4_2} ${zlo4_2} ${zhi4_2}
|
|
region myprism4 block -10.7725367970393 10.7725367970393 -27.2725367970393 ${yhi4_2} ${zlo4_2} ${zhi4_2}
|
|
region myprism4 block -10.7725367970393 10.7725367970393 -27.2725367970393 -21.2274632029607 ${zlo4_2} ${zhi4_2}
|
|
region myprism4 block -10.7725367970393 10.7725367970393 -27.2725367970393 -21.2274632029607 -5.7725367970393 ${zhi4_2}
|
|
region myprism4 block -10.7725367970393 10.7725367970393 -27.2725367970393 -21.2274632029607 -5.7725367970393 -2.2274632029607
|
|
group gprism4 region myprism4
|
|
130 atoms in group gprism4
|
|
|
|
#-------------------------------------------------------------------------#
|
|
# Creating the front wing stand
|
|
#-------------------------------------------------------------------------#
|
|
variable xlo5 equal -4.0
|
|
variable xhi5 equal 4.0
|
|
variable ylo5 equal -20.0
|
|
variable yhi5 equal -18.0
|
|
variable zlo5 equal -5.0
|
|
variable zhi5 equal 3.0
|
|
|
|
region myprisminside5 block ${xlo5} ${xhi5} ${ylo5} ${yhi5} ${zlo5} ${zhi5}
|
|
region myprisminside5 block -4 ${xhi5} ${ylo5} ${yhi5} ${zlo5} ${zhi5}
|
|
region myprisminside5 block -4 4 ${ylo5} ${yhi5} ${zlo5} ${zhi5}
|
|
region myprisminside5 block -4 4 -20 ${yhi5} ${zlo5} ${zhi5}
|
|
region myprisminside5 block -4 4 -20 -18 ${zlo5} ${zhi5}
|
|
region myprisminside5 block -4 4 -20 -18 -5 ${zhi5}
|
|
region myprisminside5 block -4 4 -20 -18 -5 3
|
|
variable n_nodes_P_5 equal "(round(v_more*2.15*(6*(3.0)^2)/(PI*v_dx^2)))"
|
|
create_atoms 9 random ${n_nodes_P_5} 1234 myprisminside5 units box
|
|
create_atoms 9 random 107 1234 myprisminside5 units box
|
|
Created 107 atoms
|
|
using box units in orthogonal box = (-48 -90 -9) to (48 630 87)
|
|
create_atoms CPU = 0.000 seconds
|
|
|
|
variable xlo5_2 equal "v_xlo5 - v_rcutlj93/2"
|
|
variable xhi5_2 equal "v_xhi5 + v_rcutlj93/2"
|
|
variable ylo5_2 equal "v_ylo5 - v_rcutlj93/2"
|
|
variable yhi5_2 equal "v_yhi5 + v_rcutlj93/2"
|
|
variable zlo5_2 equal "v_zlo5 - v_rcutlj93/2"
|
|
variable zhi5_2 equal "v_zhi5 + v_rcutlj93/2"
|
|
|
|
region myprism5 block ${xlo5_2} ${xhi5_2} ${ylo5_2} ${yhi5_2} ${zlo5_2} ${zhi5_2}
|
|
region myprism5 block -4.7725367970393 ${xhi5_2} ${ylo5_2} ${yhi5_2} ${zlo5_2} ${zhi5_2}
|
|
region myprism5 block -4.7725367970393 4.7725367970393 ${ylo5_2} ${yhi5_2} ${zlo5_2} ${zhi5_2}
|
|
region myprism5 block -4.7725367970393 4.7725367970393 -20.7725367970393 ${yhi5_2} ${zlo5_2} ${zhi5_2}
|
|
region myprism5 block -4.7725367970393 4.7725367970393 -20.7725367970393 -17.2274632029607 ${zlo5_2} ${zhi5_2}
|
|
region myprism5 block -4.7725367970393 4.7725367970393 -20.7725367970393 -17.2274632029607 -5.7725367970393 ${zhi5_2}
|
|
region myprism5 block -4.7725367970393 4.7725367970393 -20.7725367970393 -17.2274632029607 -5.7725367970393 3.7725367970393
|
|
group gprism5 region myprism5
|
|
107 atoms in group gprism5
|
|
|
|
#-------------------------------------------------------------------------#
|
|
# Creating the driver
|
|
#-------------------------------------------------------------------------#
|
|
variable radius2 equal 1.0
|
|
variable xloc equal 0.0
|
|
variable yloc equal 3.0
|
|
variable zloc equal 9.5
|
|
|
|
region mysphereinside2 sphere ${xloc} ${yloc} ${zloc} ${radius2}
|
|
region mysphereinside2 sphere 0 ${yloc} ${zloc} ${radius2}
|
|
region mysphereinside2 sphere 0 3 ${zloc} ${radius2}
|
|
region mysphereinside2 sphere 0 3 9.5 ${radius2}
|
|
region mysphereinside2 sphere 0 3 9.5 1
|
|
|
|
variable n_nodes_S_2 equal "(round(v_more*2.0*(2*v_radius2^2/v_dx^2)))"
|
|
create_atoms 10 random ${n_nodes_S_2} 1234 mysphereinside2 units box
|
|
create_atoms 10 random 12 1234 mysphereinside2 units box
|
|
Created 12 atoms
|
|
using box units in orthogonal box = (-48 -90 -9) to (48 630 87)
|
|
create_atoms CPU = 0.000 seconds
|
|
variable radius2_2 equal "v_radius2 + v_rcutlj93"
|
|
region mysphere2 sphere ${xloc} ${yloc} ${zloc} ${radius2_2}
|
|
region mysphere2 sphere 0 ${yloc} ${zloc} ${radius2_2}
|
|
region mysphere2 sphere 0 3 ${zloc} ${radius2_2}
|
|
region mysphere2 sphere 0 3 9.5 ${radius2_2}
|
|
region mysphere2 sphere 0 3 9.5 2.5450735940786
|
|
group gball2 region mysphere2
|
|
12 atoms in group gball2
|
|
|
|
#-------------------------------------------------------------------------#
|
|
# Creating the rear wing side
|
|
#-------------------------------------------------------------------------#
|
|
variable xlo5 equal 12.0
|
|
variable xhi5 equal 14.25
|
|
variable ylo5 equal 14.0
|
|
variable yhi5 equal 22.0
|
|
variable zlo5 equal 10.0
|
|
variable zhi5 equal 14.0
|
|
|
|
region myprisminside6 block ${xlo5} ${xhi5} ${ylo5} ${yhi5} ${zlo5} ${zhi5}
|
|
region myprisminside6 block 12 ${xhi5} ${ylo5} ${yhi5} ${zlo5} ${zhi5}
|
|
region myprisminside6 block 12 14.25 ${ylo5} ${yhi5} ${zlo5} ${zhi5}
|
|
region myprisminside6 block 12 14.25 14 ${yhi5} ${zlo5} ${zhi5}
|
|
region myprisminside6 block 12 14.25 14 22 ${zlo5} ${zhi5}
|
|
region myprisminside6 block 12 14.25 14 22 10 ${zhi5}
|
|
region myprisminside6 block 12 14.25 14 22 10 14
|
|
variable n_nodes_P_6 equal "(round(v_more*1.0*(6*(3.0)^2)/(PI*v_dx^2)))"
|
|
create_atoms 11 random ${n_nodes_P_6} 1234 myprisminside6 units box
|
|
create_atoms 11 random 50 1234 myprisminside6 units box
|
|
Created 50 atoms
|
|
using box units in orthogonal box = (-48 -90 -9) to (48 630 87)
|
|
create_atoms CPU = 0.000 seconds
|
|
|
|
variable xlo5_2 equal "v_xlo5 - v_rcutlj93/2"
|
|
variable xhi5_2 equal "v_xhi5 + v_rcutlj93/2"
|
|
variable ylo5_2 equal "v_ylo5 - v_rcutlj93/2"
|
|
variable yhi5_2 equal "v_yhi5 + v_rcutlj93/2"
|
|
variable zlo5_2 equal "v_zlo5 - v_rcutlj93/2"
|
|
variable zhi5_2 equal "v_zhi5 + v_rcutlj93/2"
|
|
|
|
region myprism6 block ${xlo5_2} ${xhi5_2} ${ylo5_2} ${yhi5_2} ${zlo5_2} ${zhi5_2}
|
|
region myprism6 block 11.2274632029607 ${xhi5_2} ${ylo5_2} ${yhi5_2} ${zlo5_2} ${zhi5_2}
|
|
region myprism6 block 11.2274632029607 15.0225367970393 ${ylo5_2} ${yhi5_2} ${zlo5_2} ${zhi5_2}
|
|
region myprism6 block 11.2274632029607 15.0225367970393 13.2274632029607 ${yhi5_2} ${zlo5_2} ${zhi5_2}
|
|
region myprism6 block 11.2274632029607 15.0225367970393 13.2274632029607 22.7725367970393 ${zlo5_2} ${zhi5_2}
|
|
region myprism6 block 11.2274632029607 15.0225367970393 13.2274632029607 22.7725367970393 9.2274632029607 ${zhi5_2}
|
|
region myprism6 block 11.2274632029607 15.0225367970393 13.2274632029607 22.7725367970393 9.2274632029607 14.7725367970393
|
|
group gprism6 region myprism6
|
|
50 atoms in group gprism6
|
|
|
|
#-------------------------------------------------------------------------#
|
|
# Creating the rear wing side
|
|
#-------------------------------------------------------------------------#
|
|
variable xlo5 equal -14.25
|
|
variable xhi5 equal -12.0
|
|
variable ylo5 equal 14.0
|
|
variable yhi5 equal 22.0
|
|
variable zlo5 equal 10.0
|
|
variable zhi5 equal 14.0
|
|
|
|
region myprisminside7 block ${xlo5} ${xhi5} ${ylo5} ${yhi5} ${zlo5} ${zhi5}
|
|
region myprisminside7 block -14.25 ${xhi5} ${ylo5} ${yhi5} ${zlo5} ${zhi5}
|
|
region myprisminside7 block -14.25 -12 ${ylo5} ${yhi5} ${zlo5} ${zhi5}
|
|
region myprisminside7 block -14.25 -12 14 ${yhi5} ${zlo5} ${zhi5}
|
|
region myprisminside7 block -14.25 -12 14 22 ${zlo5} ${zhi5}
|
|
region myprisminside7 block -14.25 -12 14 22 10 ${zhi5}
|
|
region myprisminside7 block -14.25 -12 14 22 10 14
|
|
variable n_nodes_P_7 equal "(round(v_more*1.0*(6*(3.0)^2)/(PI*v_dx^2)))"
|
|
create_atoms 12 random ${n_nodes_P_7} 1234 myprisminside7 units box
|
|
create_atoms 12 random 50 1234 myprisminside7 units box
|
|
Created 50 atoms
|
|
using box units in orthogonal box = (-48 -90 -9) to (48 630 87)
|
|
create_atoms CPU = 0.000 seconds
|
|
|
|
variable xlo5_2 equal "v_xlo5 - v_rcutlj93/2"
|
|
variable xhi5_2 equal "v_xhi5 + v_rcutlj93/2"
|
|
variable ylo5_2 equal "v_ylo5 - v_rcutlj93/2"
|
|
variable yhi5_2 equal "v_yhi5 + v_rcutlj93/2"
|
|
variable zlo5_2 equal "v_zlo5 - v_rcutlj93/2"
|
|
variable zhi5_2 equal "v_zhi5 + v_rcutlj93/2"
|
|
|
|
region myprism7 block ${xlo5_2} ${xhi5_2} ${ylo5_2} ${yhi5_2} ${zlo5_2} ${zhi5_2}
|
|
region myprism7 block -15.0225367970393 ${xhi5_2} ${ylo5_2} ${yhi5_2} ${zlo5_2} ${zhi5_2}
|
|
region myprism7 block -15.0225367970393 -11.2274632029607 ${ylo5_2} ${yhi5_2} ${zlo5_2} ${zhi5_2}
|
|
region myprism7 block -15.0225367970393 -11.2274632029607 13.2274632029607 ${yhi5_2} ${zlo5_2} ${zhi5_2}
|
|
region myprism7 block -15.0225367970393 -11.2274632029607 13.2274632029607 22.7725367970393 ${zlo5_2} ${zhi5_2}
|
|
region myprism7 block -15.0225367970393 -11.2274632029607 13.2274632029607 22.7725367970393 9.2274632029607 ${zhi5_2}
|
|
region myprism7 block -15.0225367970393 -11.2274632029607 13.2274632029607 22.7725367970393 9.2274632029607 14.7725367970393
|
|
group gprism7 region myprism7
|
|
50 atoms in group gprism7
|
|
|
|
#-------------------------------------------------------------------------#
|
|
# Creating the front wing side
|
|
#-------------------------------------------------------------------------#
|
|
variable xlo5 equal 12.0
|
|
variable xhi5 equal 14.25
|
|
variable ylo5 equal -26.0
|
|
variable yhi5 equal -20.0
|
|
variable zlo5 equal -5.0
|
|
variable zhi5 equal -1.0
|
|
|
|
region myprisminside8 block ${xlo5} ${xhi5} ${ylo5} ${yhi5} ${zlo5} ${zhi5}
|
|
region myprisminside8 block 12 ${xhi5} ${ylo5} ${yhi5} ${zlo5} ${zhi5}
|
|
region myprisminside8 block 12 14.25 ${ylo5} ${yhi5} ${zlo5} ${zhi5}
|
|
region myprisminside8 block 12 14.25 -26 ${yhi5} ${zlo5} ${zhi5}
|
|
region myprisminside8 block 12 14.25 -26 -20 ${zlo5} ${zhi5}
|
|
region myprisminside8 block 12 14.25 -26 -20 -5 ${zhi5}
|
|
region myprisminside8 block 12 14.25 -26 -20 -5 -1
|
|
variable n_nodes_P_8 equal "(round(v_more*1.8*(6*(2.0)^2)/(PI*v_dx^2)))"
|
|
create_atoms 11 random ${n_nodes_P_8} 1234 myprisminside8 units box
|
|
create_atoms 11 random 40 1234 myprisminside8 units box
|
|
Created 40 atoms
|
|
using box units in orthogonal box = (-48 -90 -9) to (48 630 87)
|
|
create_atoms CPU = 0.000 seconds
|
|
|
|
variable xlo5_2 equal "v_xlo5 - v_rcutlj93/2"
|
|
variable xhi5_2 equal "v_xhi5 + v_rcutlj93/2"
|
|
variable ylo5_2 equal "v_ylo5 - v_rcutlj93/2"
|
|
variable yhi5_2 equal "v_yhi5 + v_rcutlj93/2"
|
|
variable zlo5_2 equal "v_zlo5 - v_rcutlj93/2"
|
|
variable zhi5_2 equal "v_zhi5 + v_rcutlj93/2"
|
|
|
|
region myprism8 block ${xlo5_2} ${xhi5_2} ${ylo5_2} ${yhi5_2} ${zlo5_2} ${zhi5_2}
|
|
region myprism8 block 11.2274632029607 ${xhi5_2} ${ylo5_2} ${yhi5_2} ${zlo5_2} ${zhi5_2}
|
|
region myprism8 block 11.2274632029607 15.0225367970393 ${ylo5_2} ${yhi5_2} ${zlo5_2} ${zhi5_2}
|
|
region myprism8 block 11.2274632029607 15.0225367970393 -26.7725367970393 ${yhi5_2} ${zlo5_2} ${zhi5_2}
|
|
region myprism8 block 11.2274632029607 15.0225367970393 -26.7725367970393 -19.2274632029607 ${zlo5_2} ${zhi5_2}
|
|
region myprism8 block 11.2274632029607 15.0225367970393 -26.7725367970393 -19.2274632029607 -5.7725367970393 ${zhi5_2}
|
|
region myprism8 block 11.2274632029607 15.0225367970393 -26.7725367970393 -19.2274632029607 -5.7725367970393 -0.2274632029607
|
|
group gprism8 region myprism8
|
|
40 atoms in group gprism8
|
|
|
|
#-------------------------------------------------------------------------#
|
|
# Creating the front wing side
|
|
#-------------------------------------------------------------------------#
|
|
variable xlo5 equal -14.25
|
|
variable xhi5 equal -12.0
|
|
variable ylo5 equal -26.0
|
|
variable yhi5 equal -20.0
|
|
variable zlo5 equal -5.0
|
|
variable zhi5 equal -1.0
|
|
|
|
region myprisminside9 block ${xlo5} ${xhi5} ${ylo5} ${yhi5} ${zlo5} ${zhi5}
|
|
region myprisminside9 block -14.25 ${xhi5} ${ylo5} ${yhi5} ${zlo5} ${zhi5}
|
|
region myprisminside9 block -14.25 -12 ${ylo5} ${yhi5} ${zlo5} ${zhi5}
|
|
region myprisminside9 block -14.25 -12 -26 ${yhi5} ${zlo5} ${zhi5}
|
|
region myprisminside9 block -14.25 -12 -26 -20 ${zlo5} ${zhi5}
|
|
region myprisminside9 block -14.25 -12 -26 -20 -5 ${zhi5}
|
|
region myprisminside9 block -14.25 -12 -26 -20 -5 -1
|
|
variable n_nodes_P_9 equal "(round(v_more*1.8*(6*(2.0)^2)/(PI*v_dx^2)))"
|
|
create_atoms 12 random ${n_nodes_P_9} 1234 myprisminside9 units box
|
|
create_atoms 12 random 40 1234 myprisminside9 units box
|
|
Created 40 atoms
|
|
using box units in orthogonal box = (-48 -90 -9) to (48 630 87)
|
|
create_atoms CPU = 0.000 seconds
|
|
|
|
variable xlo5_2 equal "v_xlo5 - v_rcutlj93/2"
|
|
variable xhi5_2 equal "v_xhi5 + v_rcutlj93/2"
|
|
variable ylo5_2 equal "v_ylo5 - v_rcutlj93/2"
|
|
variable yhi5_2 equal "v_yhi5 + v_rcutlj93/2"
|
|
variable zlo5_2 equal "v_zlo5 - v_rcutlj93/2"
|
|
variable zhi5_2 equal "v_zhi5 + v_rcutlj93/2"
|
|
|
|
region myprism9 block ${xlo5_2} ${xhi5_2} ${ylo5_2} ${yhi5_2} ${zlo5_2} ${zhi5_2}
|
|
region myprism9 block -15.0225367970393 ${xhi5_2} ${ylo5_2} ${yhi5_2} ${zlo5_2} ${zhi5_2}
|
|
region myprism9 block -15.0225367970393 -11.2274632029607 ${ylo5_2} ${yhi5_2} ${zlo5_2} ${zhi5_2}
|
|
region myprism9 block -15.0225367970393 -11.2274632029607 -26.7725367970393 ${yhi5_2} ${zlo5_2} ${zhi5_2}
|
|
region myprism9 block -15.0225367970393 -11.2274632029607 -26.7725367970393 -19.2274632029607 ${zlo5_2} ${zhi5_2}
|
|
region myprism9 block -15.0225367970393 -11.2274632029607 -26.7725367970393 -19.2274632029607 -5.7725367970393 ${zhi5_2}
|
|
region myprism9 block -15.0225367970393 -11.2274632029607 -26.7725367970393 -19.2274632029607 -5.7725367970393 -0.2274632029607
|
|
group gprism9 region myprism9
|
|
40 atoms in group gprism9
|
|
|
|
#------------------------------------------------------------------------#
|
|
# creating the union between the regions
|
|
#------------------------------------------------------------------------#
|
|
|
|
group wheels union gcylinder1 gcylinder2 gcylinder3 gcylinder4
|
|
2472 atoms in group wheels
|
|
group not_wheels union gprism1 gprism2 gprism3 gprism4 gprism5 gball2 gprism6 gprism7 gprism8 gprism9
|
|
2620 atoms in group not_wheels
|
|
|
|
group aero_group union gprism2 gprism3 gprism4 gprism5 gball2 gprism6 gprism7 gprism8 gprism9
|
|
744 atoms in group aero_group
|
|
region aero union 9 myprism2 myprism3 myprism4 myprism5 mysphere2 myprism6 myprism7 myprism8 myprism9
|
|
group chassis_group union gcylinder1 gcylinder2 gcylinder3 gcylinder4 gprism1
|
|
4348 atoms in group chassis_group
|
|
region chassis union 5 mycylinder1 mycylinder2 mycylinder3 mycylinder4 myprism1
|
|
|
|
group surge_group union aero_group chassis_group
|
|
5092 atoms in group surge_group
|
|
region surge union 2 aero chassis
|
|
|
|
#------------------------------------------------------------------------#
|
|
# Soft Potential
|
|
#------------------------------------------------------------------------#
|
|
variable softlength equal "0.5*v_rcutlj"
|
|
pair_style soft ${softlength}
|
|
pair_style soft 1.01021584347843
|
|
pair_coeff * * 0.0
|
|
variable prefactor equal ramp(0,4.14e-8)
|
|
fix 1 all adapt 1 pair soft a * * v_prefactor
|
|
|
|
#------------------------------------------------------------------------#
|
|
# Run parameters and set up dump
|
|
#------------------------------------------------------------------------#
|
|
timestep 0.2
|
|
mass * 1.0e-6
|
|
|
|
variable nbin equal "v_rcutlj / (4/3)"
|
|
neighbor ${nbin} bin
|
|
neighbor 1.51532376521765 bin
|
|
neigh_modify delay 0 every 1 check yes
|
|
#variable commcutoff equal "v_dx*2"
|
|
#comm_modify cutoff ${commcutoff}
|
|
|
|
#dump mydump all atom 10000 out.lammpstrj
|
|
thermo 5000
|
|
|
|
#------------------------------------------------------------------------#
|
|
# Computes initial interaction
|
|
#------------------------------------------------------------------------#
|
|
variable epsilon equal 10.0e-10
|
|
variable cutofflj93 equal 7.0
|
|
|
|
fix wall surge_group wall/region surge lj93 ${epsilon} ${sigma} ${cutofflj93}
|
|
fix wall surge_group wall/region surge lj93 1e-09 ${sigma} ${cutofflj93}
|
|
fix wall surge_group wall/region surge lj93 1e-09 1.8 ${cutofflj93}
|
|
fix wall surge_group wall/region surge lj93 1e-09 1.8 7
|
|
|
|
fix 3 all langevin 31000000.0 50000.0 100.0 5678
|
|
|
|
fix 2 all nve
|
|
|
|
#restart 100000 ParticleRestart
|
|
|
|
run 100000
|
|
Generated 0 of 91 mixed pair_coeff terms from geometric mixing rule
|
|
Neighbor list info ...
|
|
update: every = 1 steps, delay = 0 steps, check = yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 2.5255396
|
|
ghost atom cutoff = 2.5255396
|
|
binsize = 1.2627698, bins = 77 571 77
|
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
|
(1) pair soft, perpetual
|
|
attributes: half, newton on
|
|
pair build: half/bin/atomonly/newton
|
|
stencil: half/bin/3d
|
|
bin: standard
|
|
Per MPI rank memory allocation (min/avg/max) = 4.685 | 6.044 | 7.403 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 0 0 0 0 0
|
|
5000 29842261 4.7942025e-06 0 3.6257904e-05 3.9879238e-12
|
|
10000 28098061 7.2385794e-06 0 3.6863311e-05 4.4347259e-12
|
|
15000 26888635 8.1191579e-06 0 3.6468752e-05 4.7939026e-12
|
|
20000 24887991 8.3385518e-06 0 3.4578799e-05 4.9862342e-12
|
|
25000 23265144 8.3946029e-06 0 3.2923828e-05 5.1750035e-12
|
|
30000 21711263 7.6172235e-06 0 3.0508139e-05 5.2324506e-12
|
|
35000 20102910 7.2232838e-06 0 2.8418459e-05 5.2342282e-12
|
|
40000 18634097 6.5402802e-06 0 2.6186836e-05 5.2128024e-12
|
|
45000 17486541 5.6292406e-06 0 2.4065889e-05 5.0867315e-12
|
|
50000 15741195 4.96711e-06 0 2.1563581e-05 4.8546007e-12
|
|
55000 14195280 4.6806146e-06 0 1.9647177e-05 4.7201162e-12
|
|
60000 12378448 3.8806954e-06 0 1.693171e-05 4.3985323e-12
|
|
65000 10976639 3.3069428e-06 0 1.4879983e-05 4.1055737e-12
|
|
70000 9434340 2.6574414e-06 0 1.2604384e-05 3.703813e-12
|
|
75000 7827664.3 2.1262358e-06 0 1.0379206e-05 3.3234802e-12
|
|
80000 6487719.3 1.6234085e-06 0 8.4636294e-06 2.878629e-12
|
|
85000 4761145.2 1.1556952e-06 0 6.175531e-06 2.3647084e-12
|
|
90000 3196900 6.7497651e-07 0 4.0455759e-06 1.7461024e-12
|
|
95000 1711466.2 3.2662861e-07 0 2.1310851e-06 1.1318791e-12
|
|
100000 217597.05 4.394432e-08 0 2.7336422e-07 3.7619707e-13
|
|
Loop time of 131.294 on 4 procs for 100000 steps with 5092 atoms
|
|
|
|
99.0% CPU use with 4 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.0045648 | 9.3721 | 18.946 | 306.0 | 7.14
|
|
Neigh | 2.8643 | 5.951 | 9.063 | 125.7 | 4.53
|
|
Comm | 0.3616 | 0.90559 | 1.7801 | 61.8 | 0.69
|
|
Output | 0.00058742 | 0.013642 | 0.026668 | 11.2 | 0.01
|
|
Modify | 0.17841 | 50.602 | 101.42 | 708.8 | 38.54
|
|
Other | | 64.45 | | | 49.09
|
|
|
|
Nlocal: 1273 ave 2549 max 0 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
Nghost: 247 ave 496 max 0 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
Neighs: 19929 ave 39908 max 0 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
|
|
Total # of neighbors = 79716
|
|
Ave neighs/atom = 15.655145
|
|
Neighbor list builds = 4954
|
|
Dangerous builds = 0
|
|
|
|
unfix 1
|
|
unfix 2
|
|
unfix 3
|
|
unfix wall
|
|
|
|
#------------------------------------------------------------------------#
|
|
# Phase 2 : annealing
|
|
#------------------------------------------------------------------------#
|
|
|
|
|
|
#------------------------------------------------------------------------#
|
|
# Soft Potential
|
|
#------------------------------------------------------------------------#
|
|
variable softlength equal "0.475*v_rcutlj"
|
|
pair_style soft ${softlength}
|
|
pair_style soft 0.959705051304513
|
|
pair_coeff * * 4.14e-8
|
|
|
|
#------------------------------------------------------------------------#
|
|
# Computes initial interaction
|
|
#------------------------------------------------------------------------#
|
|
variable epsilon equal 20.0e-10
|
|
variable cutofflj93 equal 7.0
|
|
|
|
fix wall surge_group wall/region surge lj93 ${epsilon} ${sigma} ${cutofflj93}
|
|
fix wall surge_group wall/region surge lj93 2e-09 ${sigma} ${cutofflj93}
|
|
fix wall surge_group wall/region surge lj93 2e-09 1.8 ${cutofflj93}
|
|
fix wall surge_group wall/region surge lj93 2e-09 1.8 7
|
|
|
|
fix 3 all langevin 100000.0 5000.0 100.0 5678
|
|
|
|
fix 2 all nve
|
|
|
|
run 200000
|
|
Generated 0 of 91 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 4.966 | 6.325 | 7.684 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
100000 217597.05 0 0 2.294199e-07 2.3049678e-14
|
|
105000 105542.67 6.5899047e-08 0 1.7717623e-07 6.9064382e-13
|
|
110000 96801.947 6.6329049e-08 0 1.683906e-07 7.0960381e-13
|
|
115000 93283.767 6.4052852e-08 0 1.6240507e-07 7.0033324e-13
|
|
120000 90930.59 6.3799892e-08 0 1.5967108e-07 7.0244972e-13
|
|
125000 90114.178 6.3511381e-08 0 1.5852179e-07 7.1128852e-13
|
|
130000 83917.505 6.279089e-08 0 1.5126794e-07 6.9980391e-13
|
|
135000 84057.326 6.269189e-08 0 1.5131636e-07 7.1046329e-13
|
|
140000 80989.747 6.2166941e-08 0 1.4755716e-07 7.0822238e-13
|
|
145000 79082.787 5.999291e-08 0 1.4337256e-07 7.0169908e-13
|
|
150000 76377.704 6.0983734e-08 0 1.4151132e-07 7.0803269e-13
|
|
155000 74642.465 5.8016291e-08 0 1.3671435e-07 6.8979034e-13
|
|
160000 71320.499 5.8203836e-08 0 1.3339944e-07 6.9671842e-13
|
|
165000 69769.632 5.8523021e-08 0 1.3208349e-07 6.9774909e-13
|
|
170000 67002.509 5.6265118e-08 0 1.2690812e-07 6.8640935e-13
|
|
175000 65045.732 5.5231406e-08 0 1.2381131e-07 6.8623008e-13
|
|
180000 62633.05 5.3858988e-08 0 1.1989512e-07 6.7679278e-13
|
|
185000 60510.328 5.3138189e-08 0 1.1693627e-07 6.7838603e-13
|
|
190000 56958.939 5.3092173e-08 0 1.131459e-07 6.7336019e-13
|
|
195000 55591.155 5.1736031e-08 0 1.1034766e-07 6.6906721e-13
|
|
200000 53009.069 5.0934685e-08 0 1.0682393e-07 6.7160648e-13
|
|
205000 50806.268 5.1266492e-08 0 1.0483325e-07 6.7042981e-13
|
|
210000 47438.734 4.9024426e-08 0 9.9040681e-08 6.6234011e-13
|
|
215000 45998.084 4.7751227e-08 0 9.6248556e-08 6.5536559e-13
|
|
220000 43057.946 4.7441717e-08 0 9.2839159e-08 6.6414744e-13
|
|
225000 41339.318 4.6636471e-08 0 9.0221906e-08 6.5621184e-13
|
|
230000 37991.695 4.5885529e-08 0 8.5941452e-08 6.5311348e-13
|
|
235000 36765.626 4.4005371e-08 0 8.2768609e-08 6.4411688e-13
|
|
240000 33633.564 4.3031845e-08 0 7.8492844e-08 6.411006e-13
|
|
245000 31441.462 4.186446e-08 0 7.5014252e-08 6.3558893e-13
|
|
250000 28346.474 4.1330305e-08 0 7.1216947e-08 6.3547167e-13
|
|
255000 26485.436 4.0303887e-08 0 6.8228374e-08 6.3491378e-13
|
|
260000 24251.816 3.8404659e-08 0 6.3974165e-08 6.2184492e-13
|
|
265000 21588.99 3.8470221e-08 0 6.1232221e-08 6.3046737e-13
|
|
270000 19476.088 3.7190768e-08 0 5.7725063e-08 6.2042977e-13
|
|
275000 17402.215 3.719862e-08 0 5.5546362e-08 6.3332028e-13
|
|
280000 14911.078 3.5602533e-08 0 5.1323785e-08 6.2734446e-13
|
|
285000 12478.751 3.4819713e-08 0 4.7976481e-08 6.2920228e-13
|
|
290000 10052.548 3.3720905e-08 0 4.4319645e-08 6.2607642e-13
|
|
295000 7653.5468 3.190337e-08 0 3.9972762e-08 6.210325e-13
|
|
300000 5240.5437 3.0902841e-08 0 3.6428123e-08 6.2021355e-13
|
|
Loop time of 240.576 on 4 procs for 200000 steps with 5092 atoms
|
|
|
|
99.1% CPU use with 4 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.0094455 | 19.351 | 39.054 | 439.7 | 8.04
|
|
Neigh | 0.069968 | 0.11626 | 0.16266 | 13.6 | 0.05
|
|
Comm | 0.10053 | 0.88025 | 1.9201 | 85.4 | 0.37
|
|
Output | 0.0012827 | 0.02596 | 0.050595 | 15.3 | 0.01
|
|
Modify | 0.03084 | 98.954 | 197.96 | 994.4 | 41.13
|
|
Other | | 121.2 | | | 50.40
|
|
|
|
Nlocal: 1273 ave 2547 max 0 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
Nghost: 175 ave 360 max 0 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
Neighs: 19108 ave 38228 max 0 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
|
|
Total # of neighbors = 76432
|
|
Ave neighs/atom = 15.010212
|
|
Neighbor list builds = 114
|
|
Dangerous builds = 0
|
|
|
|
minimize 0.0 1.0e-8 1000 100000
|
|
Generated 0 of 91 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 4.966 | 6.887 | 8.809 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
300000 5240.5437 3.0902841e-08 0 3.6428123e-08 6.2021355e-13
|
|
301000 5240.5437 3.0896022e-08 0 3.6421304e-08 6.2016488e-13
|
|
Loop time of 1.30229 on 4 procs for 1000 steps with 5092 atoms
|
|
|
|
99.2% CPU use with 4 MPI tasks x 1 OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
3.09028409031651e-08 3.08960287166428e-08 3.08960219060082e-08
|
|
Force two-norm initial, final = 8.2667468e-08 8.2568929e-08
|
|
Force max component initial, final = 2.9188021e-09 2.9146337e-09
|
|
Final line search alpha, max atom move = 1 2.9146337e-09
|
|
Iterations, force evaluations = 1000 1000
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 5.6358e-05 | 0.14395 | 0.28791 | 37.9 | 11.05
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
|
Comm | 0.00010928 | 0.0035209 | 0.0074675 | 5.8 | 0.27
|
|
Output | 1.9357e-05 | 2.0372e-05 | 2.2403e-05 | 0.0 | 0.00
|
|
Modify | 4.6032e-05 | 0.4419 | 0.88539 | 66.5 | 33.93
|
|
Other | | 0.7129 | | | 54.74
|
|
|
|
Nlocal: 1273 ave 2547 max 0 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
Nghost: 175 ave 360 max 0 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
Neighs: 19105.5 ave 38227 max 0 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
|
|
Total # of neighbors = 76422
|
|
Ave neighs/atom = 15.008248
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
|
|
unfix wall
|
|
unfix 2
|
|
unfix 3
|
|
|
|
|
|
#-------------------------------------------------------------------------#
|
|
# The lb/fluid simulation
|
|
#
|
|
# The sphere travels through the simulation, being pushed by the fluid
|
|
#-------------------------------------------------------------------------#
|
|
|
|
variable number_all equal count(all)
|
|
variable node_mass equal "500000 / v_number_all"
|
|
mass 5* ${node_mass}
|
|
mass 5* 98.1932443047918
|
|
variable wheel_mass equal "v_node_mass/1000"
|
|
mass *4 ${wheel_mass}
|
|
mass *4 0.0981932443047918
|
|
|
|
variable dx equal 1.0
|
|
variable density equal 0.001184
|
|
|
|
neighbor 0.5 bin
|
|
neigh_modify delay 0 every 1 check yes
|
|
comm_modify cutoff 3.0
|
|
|
|
pair_style lj/cut 1.2
|
|
pair_coeff * * 0.0 0.0
|
|
|
|
timestep 0.025
|
|
if "$(is_defined(dump,mydump))" then "undump mydump"
|
|
|
|
reset_timestep 0
|
|
|
|
#dump mydump all atom 10000 run.lammpstrj
|
|
#variable total_force equal 0.2
|
|
#variable node_force equal "v_total_force / 178"
|
|
#fix drag all addforce 0.0 0.0 0.0
|
|
|
|
velocity all set 0.0 -7.5 0.0 units box
|
|
|
|
# viscosity of air is 0.0001847
|
|
|
|
fix FL all lb/fluid 1 0.0002 ${density} stencil 2 dx ${dx} zwall_velocity 0 0 # dumpxdmf 1000 sflow 0
|
|
fix FL all lb/fluid 1 0.0002 0.001184 stencil 2 dx ${dx} zwall_velocity 0 0
|
|
fix FL all lb/fluid 1 0.0002 0.001184 stencil 2 dx 1 zwall_velocity 0 0
|
|
Using a lattice-Boltzmann grid of 96 by 720 by 97 points.
|
|
Local Grid Geometry created.
|
|
First Run initialized
|
|
|
|
variable vx equal vcm(all,x)
|
|
variable vy equal vcm(all,y)
|
|
variable vz equal vcm(all,z)
|
|
|
|
#dump mydumpvtk all vtk 1000 out*.vtp vx vy vz
|
|
|
|
fix 2 all lb/viscous
|
|
|
|
fix 4 not_wheels nve
|
|
|
|
fix 3 wheels rigid group 4 gcylinder1 gcylinder2 gcylinder3 gcylinder4 force * off off off torque * on off off
|
|
4 rigid bodies with 2472 atoms
|
|
|
|
fix 5 not_wheels setforce 0.0 0.0 0.0
|
|
|
|
thermo_style custom step v_number_all v_node_mass f_FL[2] f_5[1] f_5[2] f_5[3]
|
|
thermo 100
|
|
|
|
run 5000
|
|
|
|
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
|
|
|
Your simulation uses code contributions which should be cited:
|
|
|
|
- fix lb/fluid command: doi:10.1016/j.cpc.2022.108318
|
|
|
|
@Article{Denniston et al.,
|
|
author = {C. Denniston and N. Afrasiabian and M. G. Cole-Andre, F. E. Mackay and S. T. T. Ollila and T. Whitehead},
|
|
title = {{LAMMPS} lb/fluid fix version 2: Improved Hydrodynamic Forces Implemented into {LAMMPS} Through a Lattice-{B}oltzmann Fluid}, journal = {Comput.\ Phys.\ Commun.},
|
|
year = 2022,
|
|
volume = 275,
|
|
pages = {108318}
|
|
}
|
|
|
|
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
|
|
|
Generated 0 of 91 mixed pair_coeff terms from geometric mixing rule
|
|
Neighbor list info ...
|
|
update: every = 1 steps, delay = 0 steps, check = yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 1.7
|
|
ghost atom cutoff = 3
|
|
binsize = 0.85, bins = 113 848 113
|
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
|
(1) pair lj/cut, perpetual
|
|
attributes: half, newton on
|
|
pair build: half/bin/atomonly/newton
|
|
stencil: half/bin/3d
|
|
bin: standard
|
|
Per MPI rank memory allocation (min/avg/max) = 14.67 | 16.66 | 18.64 Mbytes
|
|
Step v_number_all v_node_mass f_FL[2] f_5[1] f_5[2] f_5[3]
|
|
0 5092 98.193244 265447.33 0 0 0
|
|
100 5092 98.193244 265447.33 0.42848502 10.910894 -2.3324154
|
|
200 5092 98.193244 265447.33 -0.02627078 13.323497 0.5134388
|
|
300 5092 98.193244 265447.33 0.33955198 12.017917 0.07308431
|
|
400 5092 98.193244 265447.33 0.28511704 14.563626 3.4626969
|
|
500 5092 98.193244 265447.33 -0.080267505 11.795121 3.266271
|
|
600 5092 98.193244 265447.33 0.11024837 10.763593 0.68027763
|
|
700 5092 98.193244 265447.33 0.22058041 10.773118 1.1020572
|
|
800 5092 98.193244 265447.33 0.26569373 12.841207 1.7015156
|
|
900 5092 |