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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1468 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2008-02-07 15:17:25 +00:00
parent 5dfd5c813c
commit 03c9069fa5
4 changed files with 25 additions and 48 deletions
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8
doc/compute_pe_atom.html
View File

@ -66,9 +66,7 @@ thermo_style custom step temp etotal press pe c_p
<P>IMPORTANT NOTE: The per-atom energy does NOT include contributions due
to long-range Coulombic interactions (via the
<A HREF = "kspace_style.html">kspace_style</A> command). It's not clear this
contribution can easily be computed. There are also a few pair styles
for manybody potentials that are not yet instrumented to yield
per-atom energy. See the Restrictions below.
contribution can easily be computed.
</P>
<P><B>Output info:</B>
</P>
@ -79,10 +77,6 @@ output options.
</P>
<P><B>Restrictions:</B>
</P>
<P>These pair styles do not yet tabulate per-atom energies to allow them
to work with this compute: <A HREF = "pair_airebo.html">airebo</A>,
<A HREF = "pair_meam.html">meam</A>, and <A HREF = "pair_lj.html">TIP4P</A>.
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "compute_pe.html">compute pe</A>, <A HREF = "compute_stress_atom.html">compute

8
doc/compute_pe_atom.txt
View File

@ -63,9 +63,7 @@ thermo_style custom step temp etotal press pe c_p :pre
IMPORTANT NOTE: The per-atom energy does NOT include contributions due
to long-range Coulombic interactions (via the
"kspace_style"_kspace_style.html command). It's not clear this
contribution can easily be computed. There are also a few pair styles
for manybody potentials that are not yet instrumented to yield
per-atom energy. See the Restrictions below.
contribution can easily be computed.
[Output info:]
@ -76,10 +74,6 @@ output options.
[Restrictions:]
These pair styles do not yet tabulate per-atom energies to allow them
to work with this compute: "airebo"_pair_airebo.html,
"meam"_pair_meam.html, and "TIP4P"_pair_lj.html.
[Related commands:]
"compute pe"_compute_pe.html, "compute

30
doc/compute_stress_atom.html
View File

@ -22,9 +22,8 @@
</UL>
<P><B>Examples:</B>
</P>
<PRE>compute 1 mobile stress/atom
</PRE>
<PRE>compute 1 all stress/atom pair bond
<PRE>compute 1 mobile stress/atom
compute 1 all stress/atom pair bond
</PRE>
<P><B>Description:</B>
</P>
@ -79,13 +78,14 @@ these terms is included in the pair virial, not the dihedral virial.
</P>
<P>Note that as defined in the formula, per-atom stress is the negative
of the per-atom pressure tensor. It is also really a stress-volume
formulation. It would need to be divided by a per-atom volume to have
units of stress, but an individual atom's volume is not easy to
compute in a deformed solid or a liquid. Thus, if the diagonal
components of the per-atom stress tensor are summed for all atoms in
the system and the sum is divided by 3V, where V is the volume of the
system, the result should be -P, where P is the total pressure of the
system.
formulation, meaning the computed quantity is in units of
pressure-volume. It would need to be divided by a per-atom volume to
have units of stress (pressure), but an individual atom's volume is
not easy to compute in a deformed solid or a liquid. Thus, if the
diagonal components of the per-atom stress tensor are summed for all
atoms in the system and the sum is divided by 3V, where V is the
volume of the system, the result should be -P, where P is the total
pressure of the system.
</P>
<P>These lines in an input script should yield that result. I.e. the
last 2 columns of thermo output will be the same:
@ -98,9 +98,7 @@ thermo_style custom step temp etotal press v_press
<P>IMPORTANT NOTE: The per-atom stress does NOT include contributions due
to long-range Coulombic interactions (via the
<A HREF = "kspace_style.html">kspace_style</A> command). It's not clear this
contribution can easily be computed. There are also a few pair styles
for manybody potentials that are not yet instrumented to yield
per-atom stress. See the Restrictions below.
contribution can easily be computed.
</P>
<P><B>Output info:</B>
</P>
@ -110,11 +108,7 @@ as input. See <A HREF = "Section_howto.html#4_15">this section</A> for an overv
of LAMMPS output options. The 6 components of the vector are ordered
xx, yy, zz, xy, xz, yz.
</P>
<P><B>Restrictions:</B>
</P>
<P>These pair styles do not yet tabulate per-atom virials to allow them
to work with this compute: <A HREF = "pair_airebo.html">airebo</A>,
<A HREF = "pair_meam.html">meam</A>, and <A HREF = "pair_lj.html">TIP4P</A>.
<P><B>Restrictions:</B> none
</P>
<P><B>Related commands:</B>
</P>

27
doc/compute_stress_atom.txt
View File

@ -19,7 +19,7 @@ keyword = {ke} or {pair} or {bond} or {angle} or {dihedral} or {improper} or {fi
[Examples:]
compute 1 mobile stress/atom :pre
compute 1 mobile stress/atom
compute 1 all stress/atom pair bond :pre
[Description:]
@ -75,13 +75,14 @@ these terms is included in the pair virial, not the dihedral virial.
Note that as defined in the formula, per-atom stress is the negative
of the per-atom pressure tensor. It is also really a stress-volume
formulation. It would need to be divided by a per-atom volume to have
units of stress, but an individual atom's volume is not easy to
compute in a deformed solid or a liquid. Thus, if the diagonal
components of the per-atom stress tensor are summed for all atoms in
the system and the sum is divided by 3V, where V is the volume of the
system, the result should be -P, where P is the total pressure of the
system.
formulation, meaning the computed quantity is in units of
pressure-volume. It would need to be divided by a per-atom volume to
have units of stress (pressure), but an individual atom's volume is
not easy to compute in a deformed solid or a liquid. Thus, if the
diagonal components of the per-atom stress tensor are summed for all
atoms in the system and the sum is divided by 3V, where V is the
volume of the system, the result should be -P, where P is the total
pressure of the system.
These lines in an input script should yield that result. I.e. the
last 2 columns of thermo output will be the same:
@ -94,9 +95,7 @@ thermo_style custom step temp etotal press v_press :pre
IMPORTANT NOTE: The per-atom stress does NOT include contributions due
to long-range Coulombic interactions (via the
"kspace_style"_kspace_style.html command). It's not clear this
contribution can easily be computed. There are also a few pair styles
for manybody potentials that are not yet instrumented to yield
per-atom stress. See the Restrictions below.
contribution can easily be computed.
[Output info:]
@ -106,11 +105,7 @@ as input. See "this section"_Section_howto.html#4_15 for an overview
of LAMMPS output options. The 6 components of the vector are ordered
xx, yy, zz, xy, xz, yz.
[Restrictions:]
These pair styles do not yet tabulate per-atom virials to allow them
to work with this compute: "airebo"_pair_airebo.html,
"meam"_pair_meam.html, and "TIP4P"_pair_lj.html.
[Restrictions:] none
[Related commands:]