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Commit 61ebf626 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
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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 ...@@ -67,7 +67,7 @@ parameters. This is followed by that number of integers giving the
degree of each order parameter. Because {Q}2 and all odd-degree order degree of each order parameter. Because {Q}2 and all odd-degree order
parameters are zero for atoms in cubic crystals (see parameters are zero for atoms in cubic crystals (see
"Steinhardt"_#Steinhardt), the default order parameters are {Q}4, "Steinhardt"_#Steinhardt), the default order parameters are {Q}4,
{Q}6, {Q}8, {Q}10, and {Q}12. For the FCC crystal with {nnn}=12, {Q}4 {Q}6, {Q}8, {Q}10, and {Q}12. For the FCC crystal with {nnn} =12, {Q}4
= sqrt(7/3)/8 = 0.19094.... The numerical values of all order = sqrt(7/3)/8 = 0.19094.... The numerical values of all order
parameters up to {Q}12 for a range of commonly encountered parameters up to {Q}12 for a range of commonly encountered
high-symmetry structures are given in Table I of "Mickel et 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}, ...@@ -224,7 +224,7 @@ block contains six sub-blocks corresponding to the {xx}, {yy}, {zz},
notation. Each of these sub-blocks contains one column for each notation. Each of these sub-blocks contains one column for each
bispectrum component, the same as for compute {sna/atom} bispectrum component, the same as for compute {sna/atom}
For example, if {K}=30 and ntypes=1, the number of columns in the per-atom For example, if {K} =30 and ntypes=1, the number of columns in the per-atom
arrays generated by {sna/atom}, {snad/atom}, and {snav/atom} arrays generated by {sna/atom}, {snad/atom}, and {snav/atom}
are 30, 90, and 180, respectively. With {quadratic} value=1, are 30, 90, and 180, respectively. With {quadratic} value=1,
the numbers of columns are 930, 2790, and 5580, respectively. the numbers of columns are 930, 2790, and 5580, respectively.
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...@@ -83,7 +83,7 @@ the following dynamic equation: ...@@ -83,7 +83,7 @@ the following dynamic equation:
:c,image(Eqs/fix_controller1.jpg) :c,image(Eqs/fix_controller1.jpg)
where {c} is the continuous time analog of the control variable, where {c} is the continuous time analog of the control variable,
{e}={pvar}-{setpoint} is the error in the process variable, and {e} ={pvar}-{setpoint} is the error in the process variable, and
{alpha}, {Kp}, {Ki}, and {Kd} are constants set by the corresponding {alpha}, {Kp}, {Ki}, and {Kd} are constants set by the corresponding
keywords described above. The discretized version of this equation is: keywords described above. The discretized version of this equation is:
...@@ -106,10 +106,10 @@ the value of {alpha} to reflect this, while leaving {Kp}, {Ki}, and ...@@ -106,10 +106,10 @@ the value of {alpha} to reflect this, while leaving {Kp}, {Ki}, and
When choosing the values of the four constants, it is best to first When choosing the values of the four constants, it is best to first
pick a value and sign for {alpha} that is consistent with the pick a value and sign for {alpha} that is consistent with the
magnitudes and signs of {pvar} and {cvar}. The magnitude of {Kp} magnitudes and signs of {pvar} and {cvar}. The magnitude of {Kp}
should then be tested over a large positive range keeping {Ki}={Kd}=0. should then be tested over a large positive range keeping {Ki} = {Kd} =0.
A good value for {Kp} will produce a fast response in {pvar}, without A good value for {Kp} will produce a fast response in {pvar}, without
overshooting the {setpoint}. For many applications, proportional overshooting the {setpoint}. For many applications, proportional
feedback is sufficient, and so {Ki}={Kd}=0 can be used. In cases where feedback is sufficient, and so {Ki} = {Kd} =0 can be used. In cases where
there is a substantial lag time in the response of {pvar} to a change there is a substantial lag time in the response of {pvar} to a change
in {cvar}, this can be counteracted by increasing {Kd}. In situations in {cvar}, this can be counteracted by increasing {Kd}. In situations
where {pvar} plateaus without reaching {setpoint}, this can be 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 ...@@ -58,7 +58,7 @@ required in order to eliminate velocity components along the bonds
In order to formulate individual constraints for SHAKE and RATTLE, In order to formulate individual constraints for SHAKE and RATTLE,
focus on a single molecule whose bonds are constrained. Let Ri and Vi focus on a single molecule whose bonds are constrained. Let Ri and Vi
be the position and velocity of atom {i} at time {n}, for be the position and velocity of atom {i} at time {n}, for
{i}=1,...,{N}, where {N} is the number of sites of our reference {i} =1,...,{N}, where {N} is the number of sites of our reference
molecule. The distance vector between sites {i} and {j} is given by molecule. The distance vector between sites {i} and {j} is given by
:c,image(Eqs/fix_rattle_rij.jpg) :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 ...@@ -14,15 +14,12 @@ fix ID group-ID smd/integrate_tlsph keyword values :pre
ID, group-ID are documented in "fix"_fix.html command ID, group-ID are documented in "fix"_fix.html command
smd/integrate_tlsph = style name of this fix command smd/integrate_tlsph = style name of this fix command
zero or more keyword/value pairs may be appended :ul zero or more keyword/value pairs may be appended
keyword = {limit_velocity} :ul
keyword = {limit_velocity} :l
{limit_velocity} value = max_vel {limit_velocity} value = max_vel
max_vel = maximum allowed velocity :pre max_vel = maximum allowed velocity :pre
:ule
[Examples:] [Examples:]
fix 1 all smd/integrate_tlsph fix 1 all smd/integrate_tlsph
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...@@ -14,9 +14,8 @@ fix ID group-ID smd/integrate_ulsph keyword :pre ...@@ -14,9 +14,8 @@ fix ID group-ID smd/integrate_ulsph keyword :pre
ID, group-ID are documented in "fix"_fix.html command ID, group-ID are documented in "fix"_fix.html command
smd/integrate_ulsph = style name of this fix command smd/integrate_ulsph = style name of this fix command
zero or more keyword/value pairs may be appended :ul zero or more keyword/value pairs may be appended
keyword = adjust_radius or limit_velocity :ul
keyword = adjust_radius or limit_velocity
adjust_radius values = adjust_radius_factor min_nn max_nn adjust_radius values = adjust_radius_factor min_nn max_nn
adjust_radius_factor = factor which scale the smooth/kernel radius adjust_radius_factor = factor which scale the smooth/kernel radius
...@@ -28,7 +27,7 @@ limit_velocity values = max_velocity ...@@ -28,7 +27,7 @@ limit_velocity values = max_velocity
[Examples:] [Examples:]
fix 1 all smd/integrate_ulsph adjust_radius 1.02 25 50 :pre fix 1 all smd/integrate_ulsph adjust_radius 1.02 25 50
fix 1 all smd/integrate_ulsph limit_velocity 1000 :pre fix 1 all smd/integrate_ulsph limit_velocity 1000 :pre
[Description:] [Description:]
...@@ -38,7 +37,7 @@ See "this PDF guide"_PDF/SMD_LAMMPS_userguide.pdf to using Smooth Mach Dynamics ...@@ -38,7 +37,7 @@ See "this PDF guide"_PDF/SMD_LAMMPS_userguide.pdf to using Smooth Mach Dynamics
The {adjust_radius} keyword activates dynamic adjustment of the per-particle SPH smoothing kernel radius such that the number of neighbors per particles remains The {adjust_radius} keyword activates dynamic adjustment of the per-particle SPH smoothing kernel radius such that the number of neighbors per particles remains
within the interval {min_nn} to {max_nn}. The parameter {adjust_radius_factor} determines the amount of adjustment per timestep. Typical values are within the interval {min_nn} to {max_nn}. The parameter {adjust_radius_factor} determines the amount of adjustment per timestep. Typical values are
{adjust_radius_factor}=1.02, {min_nn}=15, and {max_nn}=20. {adjust_radius_factor} =1.02, {min_nn} =15, and {max_nn} =20.
The {limit_velocity} keyword will control the velocity, scaling the norm of The {limit_velocity} keyword will control the velocity, scaling the norm of
the velocity vector to max_vel in case it exceeds this velocity limit. 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 ...@@ -28,7 +28,7 @@ The parameter <contact_stiffness> has units of pressure and should equal roughly
of the Young's modulus (or bulk modulus in the case of fluids) of the material model associated with the SPH particles. of the Young's modulus (or bulk modulus in the case of fluids) of the material model associated with the SPH particles.
The parameter {scale_factor} can be used to scale the particles' contact radii. This can be useful to control how close The parameter {scale_factor} can be used to scale the particles' contact radii. This can be useful to control how close
particles can approach each other. Usually, {scale_factor}=1.0. particles can approach each other. Usually, {scale_factor} =1.0.
:line :line
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...@@ -29,7 +29,7 @@ The parameter <contact_stiffness> has units of pressure and should equal roughly ...@@ -29,7 +29,7 @@ The parameter <contact_stiffness> has units of pressure and should equal roughly
of the Young's modulus (or bulk modulus in the case of fluids) of the material model associated with the SPH particle of the Young's modulus (or bulk modulus in the case of fluids) of the material model associated with the SPH particle
The parameter {scale_factor} can be used to scale the particles' contact radii. This can be useful to control how close The parameter {scale_factor} can be used to scale the particles' contact radii. This can be useful to control how close
particles can approach the triangulated surface. Usually, {scale_factor}=1.0. particles can approach the triangulated surface. Usually, {scale_factor} =1.0.
:line :line
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...@@ -12,8 +12,8 @@ pair_style smd/ulsph command :h3 ...@@ -12,8 +12,8 @@ pair_style smd/ulsph command :h3
pair_style smd/ulsph args :pre pair_style smd/ulsph args :pre
these keywords must be given :l these keywords must be given :ul
keyword = {*DENSITY_SUMMATION} or {*DENSITY_CONTINUITY} and {*VELOCITY_GRADIENT} or {*NO_VELOCITY_GRADIENT} and {*GRADIENT_CORRECTION} or {*NO_GRADIENT_CORRECTION} keyword = {*DENSITY_SUMMATION} or {*DENSITY_CONTINUITY} and {*VELOCITY_GRADIENT} or {*NO_VELOCITY_GRADIENT} and {*GRADIENT_CORRECTION} or {*NO_GRADIENT_CORRECTION} :pre
[Examples:] [Examples:]
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