2009-12-22 08:34:36 +08:00
2015-07-30 22:53:28 +08:00
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< title > fix store/force command — LAMMPS 15 May 2015 version documentation< / title >
2009-12-22 08:34:36 +08:00
2015-07-30 22:53:28 +08:00
2009-12-22 08:34:36 +08:00
2015-07-30 22:53:28 +08:00
2009-12-22 08:34:36 +08:00
2015-07-30 22:53:28 +08:00
2009-12-22 08:34:36 +08:00
2015-07-30 22:53:28 +08:00
2009-12-22 08:34:36 +08:00
2015-07-30 22:53:28 +08:00
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< li > fix store/force command< / li >
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< a href = "Section_commands.html#comm" > Commands< / a >
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< span id = "index-0" > < / span > < h1 > fix store/force command< a class = "headerlink" href = "#fix-store-force-command" title = "Permalink to this headline" > ¶< / a > < / h1 >
< div class = "section" id = "syntax" >
< h2 > Syntax< a class = "headerlink" href = "#syntax" title = "Permalink to this headline" > ¶< / a > < / h2 >
< div class = "highlight-python" > < div class = "highlight" > < pre > fix ID group-ID store/force
< / pre > < / div >
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< ul class = "simple" >
< li > ID, group-ID are documented in < a class = "reference internal" href = "fix.html" > < em > fix< / em > < / a > command< / li >
< li > store/force = style name of this fix command< / li >
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< div class = "section" id = "examples" >
< h2 > Examples< a class = "headerlink" href = "#examples" title = "Permalink to this headline" > ¶< / a > < / h2 >
< div class = "highlight-python" > < div class = "highlight" > < pre > fix 1 all store/force
< / pre > < / div >
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< div class = "section" id = "description" >
< h2 > Description< a class = "headerlink" href = "#description" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > Store the forces on atoms in the group at the point during each
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timestep when the fix is invoked, as described below. This is useful
for storing forces before constraints or other boundary conditions are
computed which modify the forces, so that unmodified forces can be
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< a class = "reference internal" href = "dump.html" > < em > written to a dump file< / em > < / a > or accessed by other < a class = "reference internal" href = "Section_howto.html#howto-15" > < span > output commands< / span > < / a > that use per-atom quantities.< / p >
< p > This fix is invoked at the point in the velocity-Verlet timestepping
immediately after < a class = "reference internal" href = "pair_style.html" > < em > pair< / em > < / a > , < a class = "reference internal" href = "bond_style.html" > < em > bond< / em > < / a > ,
< a class = "reference internal" href = "angle_style.html" > < em > angle< / em > < / a > , < a class = "reference internal" href = "dihedral_style.html" > < em > dihedral< / em > < / a > ,
< a class = "reference internal" href = "improper_style.html" > < em > improper< / em > < / a > , and < a class = "reference internal" href = "kspace_style.html" > < em > long-range< / em > < / a >
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forces have been calculated. It is the point in the timestep when
various fixes that compute constraint forces are calculated and
potentially modify the force on each atom. Examples of such fixes are
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< a class = "reference internal" href = "fix_shake.html" > < em > fix shake< / em > < / a > , < a class = "reference internal" href = "fix_wall.html" > < em > fix wall< / em > < / a > , and < a class = "reference internal" href = "fix_indent.html" > < em > fix indent< / em > < / a > .< / p >
< div class = "admonition warning" >
< p class = "first admonition-title" > Warning< / p >
< p class = "last" > The order in which various fixes are applied which
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operate at the same point during the timestep, is the same as the
order they are specified in the input script. Thus normally, if you
want to store per-atom forces due to force field interactions, before
constraints are applied, you should list this fix first within that
set of fixes, i.e. before other fixes that apply constraints.
However, if you wish to include certain constraints (e.g. fix shake)
in the stored force, then it could be specified after some fixes and
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before others.< / p >
< / div >
< / div >
< div class = "section" id = "restart-fix-modify-output-run-start-stop-minimize-info" >
< h2 > Restart, fix_modify, output, run start/stop, minimize info< a class = "headerlink" href = "#restart-fix-modify-output-run-start-stop-minimize-info" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > No information about this fix is written to < a class = "reference internal" href = "restart.html" > < em > binary restart files< / em > < / a > . None of the < a class = "reference internal" href = "fix_modify.html" > < em > fix_modify< / em > < / a > options
are relevant to this fix.< / p >
< p > This fix produces a per-atom array which can be accessed by various
< a class = "reference internal" href = "Section_howto.html#howto-15" > < span > output commands< / span > < / a > . The number of columns
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for each atom is 3, and the columns store the x,y,z forces on each
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atom. The per-atom values be accessed on any timestep.< / p >
< p > No parameter of this fix can be used with the < em > start/stop< / em > keywords of
the < a class = "reference internal" href = "run.html" > < em > run< / em > < / a > command. This fix is not invoked during < a class = "reference internal" href = "minimize.html" > < em > energy minimization< / em > < / a > .< / p >
< / div >
< div class = "section" id = "restrictions" >
< h2 > Restrictions< a class = "headerlink" href = "#restrictions" title = "Permalink to this headline" > ¶< / a > < / h2 >
< blockquote >
< div > none< / div > < / blockquote >
< / div >
< div class = "section" id = "related-commands" >
< h2 > Related commands< a class = "headerlink" href = "#related-commands" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > < a class = "reference internal" href = "fix_store_state.html" > < em > fix store_state< / em > < / a > < / p >
< p > < strong > Default:< / strong > none< / p >
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