forked from lijiext/lammps
address some formatting/markup issues reported by Nandor Tamaskovics
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@ -67,7 +67,7 @@ parameters. This is followed by that number of integers giving the
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degree of each order parameter. Because {Q}2 and all odd-degree order
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parameters are zero for atoms in cubic crystals (see
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"Steinhardt"_#Steinhardt), the default order parameters are {Q}4,
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{Q}6, {Q}8, {Q}10, and {Q}12. For the FCC crystal with {nnn}=12, {Q}4
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{Q}6, {Q}8, {Q}10, and {Q}12. For the FCC crystal with {nnn} =12, {Q}4
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= sqrt(7/3)/8 = 0.19094.... The numerical values of all order
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parameters up to {Q}12 for a range of commonly encountered
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high-symmetry structures are given in Table I of "Mickel et
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@ -224,7 +224,7 @@ block contains six sub-blocks corresponding to the {xx}, {yy}, {zz},
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notation. Each of these sub-blocks contains one column for each
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bispectrum component, the same as for compute {sna/atom}
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For example, if {K}=30 and ntypes=1, the number of columns in the per-atom
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For example, if {K} =30 and ntypes=1, the number of columns in the per-atom
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arrays generated by {sna/atom}, {snad/atom}, and {snav/atom}
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are 30, 90, and 180, respectively. With {quadratic} value=1,
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the numbers of columns are 930, 2790, and 5580, respectively.
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@ -83,7 +83,7 @@ the following dynamic equation:
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:c,image(Eqs/fix_controller1.jpg)
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where {c} is the continuous time analog of the control variable,
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{e}={pvar}-{setpoint} is the error in the process variable, and
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{e} ={pvar}-{setpoint} is the error in the process variable, and
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{alpha}, {Kp}, {Ki}, and {Kd} are constants set by the corresponding
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keywords described above. The discretized version of this equation is:
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@ -106,10 +106,10 @@ the value of {alpha} to reflect this, while leaving {Kp}, {Ki}, and
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When choosing the values of the four constants, it is best to first
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pick a value and sign for {alpha} that is consistent with the
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magnitudes and signs of {pvar} and {cvar}. The magnitude of {Kp}
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should then be tested over a large positive range keeping {Ki}={Kd}=0.
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should then be tested over a large positive range keeping {Ki} = {Kd} =0.
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A good value for {Kp} will produce a fast response in {pvar}, without
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overshooting the {setpoint}. For many applications, proportional
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feedback is sufficient, and so {Ki}={Kd}=0 can be used. In cases where
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feedback is sufficient, and so {Ki} = {Kd} =0 can be used. In cases where
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there is a substantial lag time in the response of {pvar} to a change
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in {cvar}, this can be counteracted by increasing {Kd}. In situations
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where {pvar} plateaus without reaching {setpoint}, this can be
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@ -58,7 +58,7 @@ required in order to eliminate velocity components along the bonds
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In order to formulate individual constraints for SHAKE and RATTLE,
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focus on a single molecule whose bonds are constrained. Let Ri and Vi
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be the position and velocity of atom {i} at time {n}, for
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{i}=1,...,{N}, where {N} is the number of sites of our reference
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{i} =1,...,{N}, where {N} is the number of sites of our reference
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molecule. The distance vector between sites {i} and {j} is given by
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:c,image(Eqs/fix_rattle_rij.jpg)
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@ -14,15 +14,12 @@ fix ID group-ID smd/integrate_tlsph keyword values :pre
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ID, group-ID are documented in "fix"_fix.html command
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smd/integrate_tlsph = style name of this fix command
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zero or more keyword/value pairs may be appended :ul
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keyword = {limit_velocity} :l
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zero or more keyword/value pairs may be appended
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keyword = {limit_velocity} :ul
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{limit_velocity} value = max_vel
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max_vel = maximum allowed velocity :pre
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:ule
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[Examples:]
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fix 1 all smd/integrate_tlsph
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@ -14,9 +14,8 @@ fix ID group-ID smd/integrate_ulsph keyword :pre
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ID, group-ID are documented in "fix"_fix.html command
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smd/integrate_ulsph = style name of this fix command
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zero or more keyword/value pairs may be appended :ul
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keyword = adjust_radius or limit_velocity
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zero or more keyword/value pairs may be appended
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keyword = adjust_radius or limit_velocity :ul
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adjust_radius values = adjust_radius_factor min_nn max_nn
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adjust_radius_factor = factor which scale the smooth/kernel radius
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@ -28,7 +27,7 @@ limit_velocity values = max_velocity
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[Examples:]
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fix 1 all smd/integrate_ulsph adjust_radius 1.02 25 50 :pre
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fix 1 all smd/integrate_ulsph adjust_radius 1.02 25 50
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fix 1 all smd/integrate_ulsph limit_velocity 1000 :pre
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[Description:]
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@ -38,7 +37,7 @@ See "this PDF guide"_PDF/SMD_LAMMPS_userguide.pdf to using Smooth Mach Dynamics
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The {adjust_radius} keyword activates dynamic adjustment of the per-particle SPH smoothing kernel radius such that the number of neighbors per particles remains
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within the interval {min_nn} to {max_nn}. The parameter {adjust_radius_factor} determines the amount of adjustment per timestep. Typical values are
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{adjust_radius_factor}=1.02, {min_nn}=15, and {max_nn}=20.
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{adjust_radius_factor} =1.02, {min_nn} =15, and {max_nn} =20.
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The {limit_velocity} keyword will control the velocity, scaling the norm of
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the velocity vector to max_vel in case it exceeds this velocity limit.
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@ -28,7 +28,7 @@ The parameter <contact_stiffness> has units of pressure and should equal roughly
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of the Young's modulus (or bulk modulus in the case of fluids) of the material model associated with the SPH particles.
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The parameter {scale_factor} can be used to scale the particles' contact radii. This can be useful to control how close
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particles can approach each other. Usually, {scale_factor}=1.0.
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particles can approach each other. Usually, {scale_factor} =1.0.
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:line
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@ -29,7 +29,7 @@ The parameter <contact_stiffness> has units of pressure and should equal roughly
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of the Young's modulus (or bulk modulus in the case of fluids) of the material model associated with the SPH particle
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The parameter {scale_factor} can be used to scale the particles' contact radii. This can be useful to control how close
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particles can approach the triangulated surface. Usually, {scale_factor}=1.0.
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particles can approach the triangulated surface. Usually, {scale_factor} =1.0.
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:line
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@ -12,8 +12,8 @@ pair_style smd/ulsph command :h3
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pair_style smd/ulsph args :pre
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these keywords must be given :l
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keyword = {*DENSITY_SUMMATION} or {*DENSITY_CONTINUITY} and {*VELOCITY_GRADIENT} or {*NO_VELOCITY_GRADIENT} and {*GRADIENT_CORRECTION} or {*NO_GRADIENT_CORRECTION}
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these keywords must be given :ul
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keyword = {*DENSITY_SUMMATION} or {*DENSITY_CONTINUITY} and {*VELOCITY_GRADIENT} or {*NO_VELOCITY_GRADIENT} and {*GRADIENT_CORRECTION} or {*NO_GRADIENT_CORRECTION} :pre
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[Examples:]
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