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multiscale
lammps
Commits
f709a723
Commit
f709a723
authored
7 years ago
by
Steve Plimpton
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cross ref fix deform and new fix nvt/uef
parent
6dd55e49
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doc/src/fix_deform.txt
+9
-4
9 additions, 4 deletions
doc/src/fix_deform.txt
doc/src/fix_nh_uef.txt
+12
-7
12 additions, 7 deletions
doc/src/fix_nh_uef.txt
with
21 additions
and
11 deletions
doc/src/fix_deform.txt
+
9
−
4
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f709a723
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@@ -86,11 +86,16 @@ Change the volume and/or shape of the simulation box during a dynamics
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@@ -86,11 +86,16 @@ Change the volume and/or shape of the simulation box during a dynamics
run. Orthogonal simulation boxes have 3 adjustable parameters
run. Orthogonal simulation boxes have 3 adjustable parameters
(x,y,z). Triclinic (non-orthogonal) simulation boxes have 6
(x,y,z). Triclinic (non-orthogonal) simulation boxes have 6
adjustable parameters (x,y,z,xy,xz,yz). Any or all of them can be
adjustable parameters (x,y,z,xy,xz,yz). Any or all of them can be
adjusted independently and simultaneously by this command. This fix
adjusted independently and simultaneously by this command.
can be used to perform non-equilibrium MD (NEMD) simulations of a
continuously strained system. See the "fix
This fix can be used to perform non-equilibrium MD (NEMD) simulations
of a continuously strained system. See the "fix
nvt/sllod"_fix_nvt_sllod.html and "compute
nvt/sllod"_fix_nvt_sllod.html and "compute
temp/deform"_compute_temp_deform.html commands for more details.
temp/deform"_compute_temp_deform.html commands for more details. Note
that simulation of a continuously extended (extensional flow) system
can be modeled using the "USER-UEF
package"_Section_packages.html#USER-UEF and its "fix
commands"_fix_nh_uef.html.
For the {x}, {y}, {z} parameters, the associated dimension cannot be
For the {x}, {y}, {z} parameters, the associated dimension cannot be
shrink-wrapped. For the {xy}, {yz}, {xz} parameters, the associated
shrink-wrapped. For the {xy}, {yz}, {xz} parameters, the associated
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doc/src/fix_nh_uef.txt
+
12
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7
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f709a723
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@@ -36,18 +36,23 @@ fix biax_npt all npt/uef temp 400 400 100 erate -0.00001 0.000005 x 1 1 3000 :pr
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@@ -36,18 +36,23 @@ fix biax_npt all npt/uef temp 400 400 100 erate -0.00001 0.000005 x 1 1 3000 :pr
[Description:]
[Description:]
This fix
is
used to simulate non-equilibrium molecular dynamics
(NEMD)
This fix
can be
used to simulate non-equilibrium molecular dynamics
under diagonal flow fields, including uniaxial and biaxial
flow.
(NEMD)
under diagonal flow fields, including uniaxial and biaxial
Simulations under extensional flow may be carried
out for an
flow.
Simulations under
continuous
extensional flow may be carried
indefinite amount of time. It is an implementation of the
boundary
out for an
indefinite amount of time.
It is an implementation of the
conditions from "(Dobson)"_#Dobson, and also uses numerical
lattice
boundary
conditions from "(Dobson)"_#Dobson, and also uses numerical
reduction as was proposed by "(Hunt)"_#Hunt. The lattice
reduction
lattice
reduction as was proposed by "(Hunt)"_#Hunt. The lattice
algorithm is from "(Semaev)"_Semaev. The fix is intended for
reduction
algorithm is from "(Semaev)"_Semaev. The fix is intended for
simulations of homogeneous flows, and integrates the SLLOD equations
simulations of homogeneous flows, and integrates the SLLOD equations
of motion, originally proposed by Hoover and Ladd (see "(Evans and
of motion, originally proposed by Hoover and Ladd (see "(Evans and
Morriss)"_#Sllod). Additional detail about this implementation can be
Morriss)"_#Sllod). Additional detail about this implementation can be
found in "(Nicholson and Rutledge)"_#Nicholson.
found in "(Nicholson and Rutledge)"_#Nicholson.
Note that NEMD simulations of a continuously strained system can be
performed using the "fix deform"_fix_deform.html, "fix
nvt/sllod"_fix_nvt_sllod.html, and "compute
temp/deform"_compute_temp_deform.html commands.
The applied flow field is set by the {eps} keyword. The values
The applied flow field is set by the {eps} keyword. The values
{edot_x} and {edot_y} correspond to the strain rates in the xx and yy
{edot_x} and {edot_y} correspond to the strain rates in the xx and yy
directions. It is implicitly assumed that the flow field is
directions. It is implicitly assumed that the flow field is
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