git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1406 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
@ -106,17 +106,11 @@ off.
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|||||||
</P>
|
</P>
|
||||||
<HR>
|
<HR>
|
||||||
|
|
||||||
<P><B>Mixing, shift, table, tail correction, per-atom energy/stress,
|
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||||
restart, and rRESPA info</B>:
|
|
||||||
</P>
|
</P>
|
||||||
<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
|
<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
|
||||||
mix, shift, table, and tail options.
|
mix, shift, table, and tail options.
|
||||||
</P>
|
</P>
|
||||||
<P>This pair style does not calculate per-atom energy and stress, as used
|
|
||||||
by the <A HREF = "compute_epair_atom.html">compute epair/atom</A>, <A HREF = "compute_stress_atom.html">compute
|
|
||||||
stress/atom</A>, and <A HREF = "dump.html">dump custom</A>
|
|
||||||
commands.
|
|
||||||
</P>
|
|
||||||
<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
|
<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
|
||||||
files</A>, since it is stored in potential files. Thus, you
|
files</A>, since it is stored in potential files. Thus, you
|
||||||
need to re-specify the pair_style and pair_coeff commands in an input
|
need to re-specify the pair_style and pair_coeff commands in an input
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||||||
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@ -103,17 +103,11 @@ off.
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|
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:line
|
:line
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||||||
|
|
||||||
[Mixing, shift, table, tail correction, per-atom energy/stress,
|
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||||
restart, and rRESPA info]:
|
|
||||||
|
|
||||||
This pair style does not support the "pair_modify"_pair_modify.html
|
This pair style does not support the "pair_modify"_pair_modify.html
|
||||||
mix, shift, table, and tail options.
|
mix, shift, table, and tail options.
|
||||||
|
|
||||||
This pair style does not calculate per-atom energy and stress, as used
|
|
||||||
by the "compute epair/atom"_compute_epair_atom.html, "compute
|
|
||||||
stress/atom"_compute_stress_atom.html, and "dump custom"_dump.html
|
|
||||||
commands.
|
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||||||
|
|
||||||
This pair style does not write its information to "binary restart
|
This pair style does not write its information to "binary restart
|
||||||
files"_restart.html, since it is stored in potential files. Thus, you
|
files"_restart.html, since it is stored in potential files. Thus, you
|
||||||
need to re-specify the pair_style and pair_coeff commands in an input
|
need to re-specify the pair_style and pair_coeff commands in an input
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||||||
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@ -88,8 +88,7 @@ pair_style command.
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</P>
|
</P>
|
||||||
<HR>
|
<HR>
|
||||||
|
|
||||||
<P><B>Mixing, shift, table, tail correction, per-atom energy/stress, and
|
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||||
restart info</B>:
|
|
||||||
</P>
|
</P>
|
||||||
<P>None of the Buckingham pair styles support mixing. Thus, coefficients
|
<P>None of the Buckingham pair styles support mixing. Thus, coefficients
|
||||||
for all I,J pairs must be specified explicitly.
|
for all I,J pairs must be specified explicitly.
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||||||
@ -106,11 +105,6 @@ capability has not yet been added to this potential.
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<A HREF = "pair_modify.html">pair_modify</A> tail option for adding long-range tail
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<A HREF = "pair_modify.html">pair_modify</A> tail option for adding long-range tail
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||||||
corrections to energy and pressure.
|
corrections to energy and pressure.
|
||||||
</P>
|
</P>
|
||||||
<P>All of the Buckingham pair styles can calculate per-atom energy and
|
|
||||||
stress, as used by the <A HREF = "compute_epair_atom.html">compute epair/atom</A>,
|
|
||||||
<A HREF = "compute_stress_atom.html">compute stress/atom</A>, and <A HREF = "dump.html">dump
|
|
||||||
custom</A> commands.
|
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||||||
</P>
|
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||||||
<P>All of the Buckingham pair styles write their information to <A HREF = "restart.html">binary
|
<P>All of the Buckingham pair styles write their information to <A HREF = "restart.html">binary
|
||||||
restart files</A>, so pair_style and pair_coeff commands do
|
restart files</A>, so pair_style and pair_coeff commands do
|
||||||
not need to be specified in an input script that reads a restart file.
|
not need to be specified in an input script that reads a restart file.
|
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@ -82,8 +82,7 @@ pair_style command.
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|
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:line
|
:line
|
||||||
|
|
||||||
[Mixing, shift, table, tail correction, per-atom energy/stress, and
|
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||||
restart info]:
|
|
||||||
|
|
||||||
None of the Buckingham pair styles support mixing. Thus, coefficients
|
None of the Buckingham pair styles support mixing. Thus, coefficients
|
||||||
for all I,J pairs must be specified explicitly.
|
for all I,J pairs must be specified explicitly.
|
||||||
@ -100,11 +99,6 @@ None of the Buckingham pair styles support the
|
|||||||
"pair_modify"_pair_modify.html tail option for adding long-range tail
|
"pair_modify"_pair_modify.html tail option for adding long-range tail
|
||||||
corrections to energy and pressure.
|
corrections to energy and pressure.
|
||||||
|
|
||||||
All of the Buckingham pair styles can calculate per-atom energy and
|
|
||||||
stress, as used by the "compute epair/atom"_compute_epair_atom.html,
|
|
||||||
"compute stress/atom"_compute_stress_atom.html, and "dump
|
|
||||||
custom"_dump.html commands.
|
|
||||||
|
|
||||||
All of the Buckingham pair styles write their information to "binary
|
All of the Buckingham pair styles write their information to "binary
|
||||||
restart files"_restart.html, so pair_style and pair_coeff commands do
|
restart files"_restart.html, so pair_style and pair_coeff commands do
|
||||||
not need to be specified in an input script that reads a restart file.
|
not need to be specified in an input script that reads a restart file.
|
||||||
|
|||||||
@ -103,8 +103,7 @@ global Coulombic cutoff is allowed.
|
|||||||
</P>
|
</P>
|
||||||
<HR>
|
<HR>
|
||||||
|
|
||||||
<P><B>Mixing, shift, table, tail correction, per-atom energy/stress,
|
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||||
restart, and rRESPA info</B>:
|
|
||||||
</P>
|
</P>
|
||||||
<P>This pair styles does not support mixing. Thus, coefficients for all
|
<P>This pair styles does not support mixing. Thus, coefficients for all
|
||||||
I,J pairs must be specified explicitly.
|
I,J pairs must be specified explicitly.
|
||||||
@ -121,11 +120,6 @@ interaction.
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|||||||
table option since a tabulation capability has not yet been added to
|
table option since a tabulation capability has not yet been added to
|
||||||
this potential.
|
this potential.
|
||||||
</P>
|
</P>
|
||||||
<P>This pair style can calculate per-atom energy and stress, as used by
|
|
||||||
the <A HREF = "compute_epair_atom.html">compute epair/atom</A>, <A HREF = "compute_stress_atom.html">compute
|
|
||||||
stress/atom</A>, and <A HREF = "dump.html">dump custom</A>
|
|
||||||
commands.
|
|
||||||
</P>
|
|
||||||
<P>This pair style write its information to <A HREF = "restart.html">binary restart
|
<P>This pair style write its information to <A HREF = "restart.html">binary restart
|
||||||
files</A>, so pair_style and pair_coeff commands do not need
|
files</A>, so pair_style and pair_coeff commands do not need
|
||||||
to be specified in an input script that reads a restart file.
|
to be specified in an input script that reads a restart file.
|
||||||
|
|||||||
@ -95,8 +95,7 @@ global Coulombic cutoff is allowed.
|
|||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
[Mixing, shift, table, tail correction, per-atom energy/stress,
|
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||||
restart, and rRESPA info]:
|
|
||||||
|
|
||||||
This pair styles does not support mixing. Thus, coefficients for all
|
This pair styles does not support mixing. Thus, coefficients for all
|
||||||
I,J pairs must be specified explicitly.
|
I,J pairs must be specified explicitly.
|
||||||
@ -113,11 +112,6 @@ This pair style does not support the "pair_modify"_pair_modify.html
|
|||||||
table option since a tabulation capability has not yet been added to
|
table option since a tabulation capability has not yet been added to
|
||||||
this potential.
|
this potential.
|
||||||
|
|
||||||
This pair style can calculate per-atom energy and stress, as used by
|
|
||||||
the "compute epair/atom"_compute_epair_atom.html, "compute
|
|
||||||
stress/atom"_compute_stress_atom.html, and "dump custom"_dump.html
|
|
||||||
commands.
|
|
||||||
|
|
||||||
This pair style write its information to "binary restart
|
This pair style write its information to "binary restart
|
||||||
files"_restart.html, so pair_style and pair_coeff commands do not need
|
files"_restart.html, so pair_style and pair_coeff commands do not need
|
||||||
to be specified in an input script that reads a restart file.
|
to be specified in an input script that reads a restart file.
|
||||||
|
|||||||
@ -115,8 +115,7 @@ the pair_style command.
|
|||||||
</P>
|
</P>
|
||||||
<HR>
|
<HR>
|
||||||
|
|
||||||
<P><B>Mixing, shift, table, tail correction, per-atom energy/stress,
|
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||||
restart, and rRESPA info</B>:
|
|
||||||
</P>
|
</P>
|
||||||
<P>For atom type pairs I,J and I != J, the epsilon, sigma, epsilon_14,
|
<P>For atom type pairs I,J and I != J, the epsilon, sigma, epsilon_14,
|
||||||
and sigma_14 coefficients for all of the lj/charmm pair styles can be
|
and sigma_14 coefficients for all of the lj/charmm pair styles can be
|
||||||
@ -137,11 +136,6 @@ interaction.
|
|||||||
corrections to energy and pressure, since the Lennard-Jones portion of
|
corrections to energy and pressure, since the Lennard-Jones portion of
|
||||||
the pair interaction is smoothed to 0.0 at the cutoff.
|
the pair interaction is smoothed to 0.0 at the cutoff.
|
||||||
</P>
|
</P>
|
||||||
<P>All of the lj/charmm pair styles can calculate per-atom energy and
|
|
||||||
stress, as used by the <A HREF = "compute_epair_atom.html">compute epair/atom</A>,
|
|
||||||
<A HREF = "compute_stress_atom.html">compute stress/atom</A>, and <A HREF = "dump.html">dump
|
|
||||||
custom</A> commands.
|
|
||||||
</P>
|
|
||||||
<P>All of the lj/charmm pair styles write their information to <A HREF = "restart.html">binary
|
<P>All of the lj/charmm pair styles write their information to <A HREF = "restart.html">binary
|
||||||
restart files</A>, so pair_style and pair_coeff commands do
|
restart files</A>, so pair_style and pair_coeff commands do
|
||||||
not need to be specified in an input script that reads a restart file.
|
not need to be specified in an input script that reads a restart file.
|
||||||
|
|||||||
@ -108,8 +108,7 @@ the pair_style command.
|
|||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
[Mixing, shift, table, tail correction, per-atom energy/stress,
|
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||||
restart, and rRESPA info]:
|
|
||||||
|
|
||||||
For atom type pairs I,J and I != J, the epsilon, sigma, epsilon_14,
|
For atom type pairs I,J and I != J, the epsilon, sigma, epsilon_14,
|
||||||
and sigma_14 coefficients for all of the lj/charmm pair styles can be
|
and sigma_14 coefficients for all of the lj/charmm pair styles can be
|
||||||
@ -130,11 +129,6 @@ None of the lj/charmm pair styles support the
|
|||||||
corrections to energy and pressure, since the Lennard-Jones portion of
|
corrections to energy and pressure, since the Lennard-Jones portion of
|
||||||
the pair interaction is smoothed to 0.0 at the cutoff.
|
the pair interaction is smoothed to 0.0 at the cutoff.
|
||||||
|
|
||||||
All of the lj/charmm pair styles can calculate per-atom energy and
|
|
||||||
stress, as used by the "compute epair/atom"_compute_epair_atom.html,
|
|
||||||
"compute stress/atom"_compute_stress_atom.html, and "dump
|
|
||||||
custom"_dump.html commands.
|
|
||||||
|
|
||||||
All of the lj/charmm pair styles write their information to "binary
|
All of the lj/charmm pair styles write their information to "binary
|
||||||
restart files"_restart.html, so pair_style and pair_coeff commands do
|
restart files"_restart.html, so pair_style and pair_coeff commands do
|
||||||
not need to be specified in an input script that reads a restart file.
|
not need to be specified in an input script that reads a restart file.
|
||||||
|
|||||||
@ -96,8 +96,7 @@ mix</A> setting is thus ignored for class2 potentials
|
|||||||
for epsilon and sigma. However it is still followed for mixing the
|
for epsilon and sigma. However it is still followed for mixing the
|
||||||
cutoff distance.
|
cutoff distance.
|
||||||
</P>
|
</P>
|
||||||
<P><B>Mixing, shift, table, tail correction, per-atom energy/stress,
|
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||||
restart, and rRESPA info</B>:
|
|
||||||
</P>
|
</P>
|
||||||
<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
||||||
and cutoff distance for all of the lj/class2 pair styles can be mixed.
|
and cutoff distance for all of the lj/class2 pair styles can be mixed.
|
||||||
@ -119,11 +118,6 @@ capability has not yet been added to this potential.
|
|||||||
tail correction to the energy and pressure of the Lennard-Jones
|
tail correction to the energy and pressure of the Lennard-Jones
|
||||||
portion of the pair interaction.
|
portion of the pair interaction.
|
||||||
</P>
|
</P>
|
||||||
<P>All of the lj/class2 pair styles can calculate per-atom energy and
|
|
||||||
stress, as used by the <A HREF = "compute_epair_atom.html">compute epair/atom</A>,
|
|
||||||
<A HREF = "compute_stress_atom.html">compute stress/atom</A>, and <A HREF = "dump.html">dump
|
|
||||||
custom</A> commands.
|
|
||||||
</P>
|
|
||||||
<P>All of the lj/class2 pair styles write their information to <A HREF = "restart.html">binary
|
<P>All of the lj/class2 pair styles write their information to <A HREF = "restart.html">binary
|
||||||
restart files</A>, so pair_style and pair_coeff commands do
|
restart files</A>, so pair_style and pair_coeff commands do
|
||||||
not need to be specified in an input script that reads a restart file.
|
not need to be specified in an input script that reads a restart file.
|
||||||
|
|||||||
@ -90,8 +90,7 @@ mix"_pair_modify.html setting is thus ignored for class2 potentials
|
|||||||
for epsilon and sigma. However it is still followed for mixing the
|
for epsilon and sigma. However it is still followed for mixing the
|
||||||
cutoff distance.
|
cutoff distance.
|
||||||
|
|
||||||
[Mixing, shift, table, tail correction, per-atom energy/stress,
|
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||||
restart, and rRESPA info]:
|
|
||||||
|
|
||||||
For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
||||||
and cutoff distance for all of the lj/class2 pair styles can be mixed.
|
and cutoff distance for all of the lj/class2 pair styles can be mixed.
|
||||||
@ -113,11 +112,6 @@ All of the lj/class2 pair styles support the
|
|||||||
tail correction to the energy and pressure of the Lennard-Jones
|
tail correction to the energy and pressure of the Lennard-Jones
|
||||||
portion of the pair interaction.
|
portion of the pair interaction.
|
||||||
|
|
||||||
All of the lj/class2 pair styles can calculate per-atom energy and
|
|
||||||
stress, as used by the "compute epair/atom"_compute_epair_atom.html,
|
|
||||||
"compute stress/atom"_compute_stress_atom.html, and "dump
|
|
||||||
custom"_dump.html commands.
|
|
||||||
|
|
||||||
All of the lj/class2 pair styles write their information to "binary
|
All of the lj/class2 pair styles write their information to "binary
|
||||||
restart files"_restart.html, so pair_style and pair_coeff commands do
|
restart files"_restart.html, so pair_style and pair_coeff commands do
|
||||||
not need to be specified in an input script that reads a restart file.
|
not need to be specified in an input script that reads a restart file.
|
||||||
|
|||||||
@ -114,8 +114,7 @@ colloid-solvent cutoff in this case.
|
|||||||
</P>
|
</P>
|
||||||
<HR>
|
<HR>
|
||||||
|
|
||||||
<P><B>Mixing, shift, table, tail correction, per-atom energy/stress,
|
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||||
restart, rRESPA info</B>:
|
|
||||||
</P>
|
</P>
|
||||||
<P>For atom type pairs I,J and I != J, the A, sigma, d1, and d2
|
<P>For atom type pairs I,J and I != J, the A, sigma, d1, and d2
|
||||||
coefficients and cutoff distance for this pair style can be mixed. A
|
coefficients and cutoff distance for this pair style can be mixed. A
|
||||||
@ -133,11 +132,6 @@ for this pair style.
|
|||||||
tail option for adding long-range tail corrections to energy and
|
tail option for adding long-range tail corrections to energy and
|
||||||
pressure.
|
pressure.
|
||||||
</P>
|
</P>
|
||||||
<P>This pair style can calculate per-atom energy and stress, as used by
|
|
||||||
the <A HREF = "compute_epair_atom.html">compute epair/atom</A>, <A HREF = "compute_stress_atom.html">compute
|
|
||||||
stress/atom</A>, and <A HREF = "dump.html">dump custom</A>
|
|
||||||
commands.
|
|
||||||
</P>
|
|
||||||
<P>This pair style writes its information to <A HREF = "restart.html">binary restart
|
<P>This pair style writes its information to <A HREF = "restart.html">binary restart
|
||||||
files</A>, so pair_style and pair_coeff commands do not need
|
files</A>, so pair_style and pair_coeff commands do not need
|
||||||
to be specified in an input script that reads a restart file.
|
to be specified in an input script that reads a restart file.
|
||||||
|
|||||||
@ -111,8 +111,7 @@ colloid-solvent cutoff in this case.
|
|||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
[Mixing, shift, table, tail correction, per-atom energy/stress,
|
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||||
restart, rRESPA info]:
|
|
||||||
|
|
||||||
For atom type pairs I,J and I != J, the A, sigma, d1, and d2
|
For atom type pairs I,J and I != J, the A, sigma, d1, and d2
|
||||||
coefficients and cutoff distance for this pair style can be mixed. A
|
coefficients and cutoff distance for this pair style can be mixed. A
|
||||||
@ -130,11 +129,6 @@ This pair style does not support the "pair_modify"_pair_modify.html
|
|||||||
tail option for adding long-range tail corrections to energy and
|
tail option for adding long-range tail corrections to energy and
|
||||||
pressure.
|
pressure.
|
||||||
|
|
||||||
This pair style can calculate per-atom energy and stress, as used by
|
|
||||||
the "compute epair/atom"_compute_epair_atom.html, "compute
|
|
||||||
stress/atom"_compute_stress_atom.html, and "dump custom"_dump.html
|
|
||||||
commands.
|
|
||||||
|
|
||||||
This pair style writes its information to "binary restart
|
This pair style writes its information to "binary restart
|
||||||
files"_restart.html, so pair_style and pair_coeff commands do not need
|
files"_restart.html, so pair_style and pair_coeff commands do not need
|
||||||
to be specified in an input script that reads a restart file.
|
to be specified in an input script that reads a restart file.
|
||||||
|
|||||||
@ -89,8 +89,7 @@ Coulombic cutoff specified in the pair_style command.
|
|||||||
</P>
|
</P>
|
||||||
<HR>
|
<HR>
|
||||||
|
|
||||||
<P><B>Mixing, shift, table, tail correction, per-atom energy/stress,
|
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||||
restart, rRESPA info</B>:
|
|
||||||
</P>
|
</P>
|
||||||
<P>For atom type pairs I,J and I != J, the cutoff distance for the
|
<P>For atom type pairs I,J and I != J, the cutoff distance for the
|
||||||
<I>coul/cut</I> style can be mixed. The default mix value is <I>geometric</I>.
|
<I>coul/cut</I> style can be mixed. The default mix value is <I>geometric</I>.
|
||||||
@ -107,11 +106,6 @@ long-range Coulombic interaction.
|
|||||||
tail option for adding long-range tail corrections to energy and
|
tail option for adding long-range tail corrections to energy and
|
||||||
pressure.
|
pressure.
|
||||||
</P>
|
</P>
|
||||||
<P>These pair styles can calculate per-atom energy and stress, as used by
|
|
||||||
the <A HREF = "compute_epair_atom.html">compute epair/atom</A>, <A HREF = "compute_stress_atom.html">compute
|
|
||||||
stress/atom</A>, and <A HREF = "dump.html">dump custom</A>
|
|
||||||
commands.
|
|
||||||
</P>
|
|
||||||
<P>These pair styles write their information to <A HREF = "restart.html">binary restart
|
<P>These pair styles write their information to <A HREF = "restart.html">binary restart
|
||||||
files</A>, so pair_style and pair_coeff commands do not need
|
files</A>, so pair_style and pair_coeff commands do not need
|
||||||
to be specified in an input script that reads a restart file.
|
to be specified in an input script that reads a restart file.
|
||||||
|
|||||||
@ -84,8 +84,7 @@ Coulombic cutoff specified in the pair_style command.
|
|||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
[Mixing, shift, table, tail correction, per-atom energy/stress,
|
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||||
restart, rRESPA info]:
|
|
||||||
|
|
||||||
For atom type pairs I,J and I != J, the cutoff distance for the
|
For atom type pairs I,J and I != J, the cutoff distance for the
|
||||||
{coul/cut} style can be mixed. The default mix value is {geometric}.
|
{coul/cut} style can be mixed. The default mix value is {geometric}.
|
||||||
@ -102,11 +101,6 @@ These pair styles do not support the "pair_modify"_pair_modify.html
|
|||||||
tail option for adding long-range tail corrections to energy and
|
tail option for adding long-range tail corrections to energy and
|
||||||
pressure.
|
pressure.
|
||||||
|
|
||||||
These pair styles can calculate per-atom energy and stress, as used by
|
|
||||||
the "compute epair/atom"_compute_epair_atom.html, "compute
|
|
||||||
stress/atom"_compute_stress_atom.html, and "dump custom"_dump.html
|
|
||||||
commands.
|
|
||||||
|
|
||||||
These pair styles write their information to "binary restart
|
These pair styles write their information to "binary restart
|
||||||
files"_restart.html, so pair_style and pair_coeff commands do not need
|
files"_restart.html, so pair_style and pair_coeff commands do not need
|
||||||
to be specified in an input script that reads a restart file.
|
to be specified in an input script that reads a restart file.
|
||||||
|
|||||||
@ -78,8 +78,7 @@ type pair.
|
|||||||
</P>
|
</P>
|
||||||
<HR>
|
<HR>
|
||||||
|
|
||||||
<P><B>Mixing, shift, table, tail correction, per-atom energy/stress,
|
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||||
restart, rRESPA info</B>:
|
|
||||||
</P>
|
</P>
|
||||||
<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
||||||
and cutoff distances for this pair style can be mixed. The default
|
and cutoff distances for this pair style can be mixed. The default
|
||||||
@ -102,11 +101,6 @@ for this pair style.
|
|||||||
tail option for adding long-range tail corrections to energy and
|
tail option for adding long-range tail corrections to energy and
|
||||||
pressure.
|
pressure.
|
||||||
</P>
|
</P>
|
||||||
<P>This pair style can calculate per-atom energy and stress, as used by
|
|
||||||
the <A HREF = "compute_epair_atom.html">compute epair/atom</A>, <A HREF = "compute_stress_atom.html">compute
|
|
||||||
stress/atom</A>, and <A HREF = "dump.html">dump custom</A>
|
|
||||||
commands.
|
|
||||||
</P>
|
|
||||||
<P>This pair style writes its information to <A HREF = "restart.html">binary restart
|
<P>This pair style writes its information to <A HREF = "restart.html">binary restart
|
||||||
files</A>, so pair_style and pair_coeff commands do not need
|
files</A>, so pair_style and pair_coeff commands do not need
|
||||||
to be specified in an input script that reads a restart file.
|
to be specified in an input script that reads a restart file.
|
||||||
|
|||||||
@ -75,8 +75,7 @@ type pair.
|
|||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
[Mixing, shift, table, tail correction, per-atom energy/stress,
|
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||||
restart, rRESPA info]:
|
|
||||||
|
|
||||||
For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
||||||
and cutoff distances for this pair style can be mixed. The default
|
and cutoff distances for this pair style can be mixed. The default
|
||||||
@ -99,11 +98,6 @@ This pair style does not support the "pair_modify"_pair_modify.html
|
|||||||
tail option for adding long-range tail corrections to energy and
|
tail option for adding long-range tail corrections to energy and
|
||||||
pressure.
|
pressure.
|
||||||
|
|
||||||
This pair style can calculate per-atom energy and stress, as used by
|
|
||||||
the "compute epair/atom"_compute_epair_atom.html, "compute
|
|
||||||
stress/atom"_compute_stress_atom.html, and "dump custom"_dump.html
|
|
||||||
commands.
|
|
||||||
|
|
||||||
This pair style writes its information to "binary restart
|
This pair style writes its information to "binary restart
|
||||||
files"_restart.html, so pair_style and pair_coeff commands do not need
|
files"_restart.html, so pair_style and pair_coeff commands do not need
|
||||||
to be specified in an input script that reads a restart file.
|
to be specified in an input script that reads a restart file.
|
||||||
|
|||||||
@ -58,8 +58,7 @@ command so it does not need to be specified.
|
|||||||
</P>
|
</P>
|
||||||
<HR>
|
<HR>
|
||||||
|
|
||||||
<P><B>Mixing, shift, table, tail correction, per-atom energy/stress,
|
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||||
restart, rRESPA info</B>:
|
|
||||||
</P>
|
</P>
|
||||||
<P>Thsi pair style does not support mixing. Thus, coefficients for all
|
<P>Thsi pair style does not support mixing. Thus, coefficients for all
|
||||||
I,J pairs must be specified explicitly.
|
I,J pairs must be specified explicitly.
|
||||||
@ -74,13 +73,6 @@ for this pair style.
|
|||||||
tail option for adding long-range tail corrections to energy and
|
tail option for adding long-range tail corrections to energy and
|
||||||
pressure.
|
pressure.
|
||||||
</P>
|
</P>
|
||||||
<P>This pair style can calculate per-atom energy and stress, as used by
|
|
||||||
the <A HREF = "compute_epair_atom.html">compute epair/atom</A>, <A HREF = "compute_stress_atom.html">compute
|
|
||||||
stress/atom</A>, and <A HREF = "dump.html">dump custom</A>
|
|
||||||
commands. However, only the first term with the A coefficienct
|
|
||||||
(conservative force) is used for these computations. The drag force
|
|
||||||
and random force terms are not.
|
|
||||||
</P>
|
|
||||||
<P>This pair style writes its information to <A HREF = "restart.html">binary restart
|
<P>This pair style writes its information to <A HREF = "restart.html">binary restart
|
||||||
files</A>, so pair_style and pair_coeff commands do not need
|
files</A>, so pair_style and pair_coeff commands do not need
|
||||||
to be specified in an input script that reads a restart file. Note
|
to be specified in an input script that reads a restart file. Note
|
||||||
|
|||||||
@ -55,8 +55,7 @@ command so it does not need to be specified.
|
|||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
[Mixing, shift, table, tail correction, per-atom energy/stress,
|
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||||
restart, rRESPA info]:
|
|
||||||
|
|
||||||
Thsi pair style does not support mixing. Thus, coefficients for all
|
Thsi pair style does not support mixing. Thus, coefficients for all
|
||||||
I,J pairs must be specified explicitly.
|
I,J pairs must be specified explicitly.
|
||||||
@ -71,13 +70,6 @@ This pair style does not support the "pair_modify"_pair_modify.html
|
|||||||
tail option for adding long-range tail corrections to energy and
|
tail option for adding long-range tail corrections to energy and
|
||||||
pressure.
|
pressure.
|
||||||
|
|
||||||
This pair style can calculate per-atom energy and stress, as used by
|
|
||||||
the "compute epair/atom"_compute_epair_atom.html, "compute
|
|
||||||
stress/atom"_compute_stress_atom.html, and "dump custom"_dump.html
|
|
||||||
commands. However, only the first term with the A coefficienct
|
|
||||||
(conservative force) is used for these computations. The drag force
|
|
||||||
and random force terms are not.
|
|
||||||
|
|
||||||
This pair style writes its information to "binary restart
|
This pair style writes its information to "binary restart
|
||||||
files"_restart.html, so pair_style and pair_coeff commands do not need
|
files"_restart.html, so pair_style and pair_coeff commands do not need
|
||||||
to be specified in an input script that reads a restart file. Note
|
to be specified in an input script that reads a restart file. Note
|
||||||
|
|||||||
@ -322,8 +322,7 @@ are listed.
|
|||||||
</P>
|
</P>
|
||||||
<HR>
|
<HR>
|
||||||
|
|
||||||
<P><B>Mixing, shift, table, tail correction, per-atom energy/stress,
|
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||||
restart, rRESPA info</B>:
|
|
||||||
</P>
|
</P>
|
||||||
<P>For atom type pairs I,J and I != J, where types I and J correspond to
|
<P>For atom type pairs I,J and I != J, where types I and J correspond to
|
||||||
two different element types, mixing is performed by LAMMPS as
|
two different element types, mixing is performed by LAMMPS as
|
||||||
@ -333,12 +332,6 @@ a pair_coeff command with I != J arguments for the eam styles.
|
|||||||
<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
|
<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
|
||||||
shift, table, and tail options.
|
shift, table, and tail options.
|
||||||
</P>
|
</P>
|
||||||
<P>All of the eam pair styles can calculate per-atom energy and stress,
|
|
||||||
as used by the <A HREF = "compute_epair_atom.html">compute epair/atom</A>, <A HREF = "compute_stress_atom.html">compute
|
|
||||||
stress/atom</A>, and <A HREF = "dump.html">dump custom</A>
|
|
||||||
commands. These quantities include the contribution from the
|
|
||||||
embedding term in the EAM formulas.
|
|
||||||
</P>
|
|
||||||
<P>The eam pair styles do not write their information to <A HREF = "restart.html">binary restart
|
<P>The eam pair styles do not write their information to <A HREF = "restart.html">binary restart
|
||||||
files</A>, since it is stored in potential files. Thus, you
|
files</A>, since it is stored in potential files. Thus, you
|
||||||
need to re-specify the pair_style and pair_coeff commands in an input
|
need to re-specify the pair_style and pair_coeff commands in an input
|
||||||
|
|||||||
@ -314,8 +314,7 @@ are listed.
|
|||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
[Mixing, shift, table, tail correction, per-atom energy/stress,
|
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||||
restart, rRESPA info]:
|
|
||||||
|
|
||||||
For atom type pairs I,J and I != J, where types I and J correspond to
|
For atom type pairs I,J and I != J, where types I and J correspond to
|
||||||
two different element types, mixing is performed by LAMMPS as
|
two different element types, mixing is performed by LAMMPS as
|
||||||
@ -325,12 +324,6 @@ a pair_coeff command with I != J arguments for the eam styles.
|
|||||||
This pair style does not support the "pair_modify"_pair_modify.html
|
This pair style does not support the "pair_modify"_pair_modify.html
|
||||||
shift, table, and tail options.
|
shift, table, and tail options.
|
||||||
|
|
||||||
All of the eam pair styles can calculate per-atom energy and stress,
|
|
||||||
as used by the "compute epair/atom"_compute_epair_atom.html, "compute
|
|
||||||
stress/atom"_compute_stress_atom.html, and "dump custom"_dump.html
|
|
||||||
commands. These quantities include the contribution from the
|
|
||||||
embedding term in the EAM formulas.
|
|
||||||
|
|
||||||
The eam pair styles do not write their information to "binary restart
|
The eam pair styles do not write their information to "binary restart
|
||||||
files"_restart.html, since it is stored in potential files. Thus, you
|
files"_restart.html, since it is stored in potential files. Thus, you
|
||||||
need to re-specify the pair_style and pair_coeff commands in an input
|
need to re-specify the pair_style and pair_coeff commands in an input
|
||||||
|
|||||||
@ -116,8 +116,7 @@ to specify its interaction with other spherical particles.
|
|||||||
</P>
|
</P>
|
||||||
<HR>
|
<HR>
|
||||||
|
|
||||||
<P><B>Mixing, shift, table, tail correction, per-atom energy/stress,
|
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||||
restart, rRESPA info</B>:
|
|
||||||
</P>
|
</P>
|
||||||
<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
||||||
and cutoff distance for this pair style can be mixed. The default mix
|
and cutoff distance for this pair style can be mixed. The default mix
|
||||||
@ -136,11 +135,6 @@ for this pair style.
|
|||||||
tail option for adding long-range tail corrections to energy and
|
tail option for adding long-range tail corrections to energy and
|
||||||
pressure.
|
pressure.
|
||||||
</P>
|
</P>
|
||||||
<P>This pair style does not calculate per-atom energy and stress, as used
|
|
||||||
by the <A HREF = "compute_epair_atom.html">compute epair/atom</A>, <A HREF = "compute_stress_atom.html">compute
|
|
||||||
stress/atom</A>, and <A HREF = "dump.html">dump custom</A>
|
|
||||||
commands.
|
|
||||||
</P>
|
|
||||||
<P>This pair style writes its information to <A HREF = "restart.html">binary restart
|
<P>This pair style writes its information to <A HREF = "restart.html">binary restart
|
||||||
files</A>, so pair_style and pair_coeff commands do not need
|
files</A>, so pair_style and pair_coeff commands do not need
|
||||||
to be specified in an input script that reads a restart file.
|
to be specified in an input script that reads a restart file.
|
||||||
|
|||||||
@ -113,8 +113,7 @@ to specify its interaction with other spherical particles.
|
|||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
[Mixing, shift, table, tail correction, per-atom energy/stress,
|
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||||
restart, rRESPA info]:
|
|
||||||
|
|
||||||
For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
||||||
and cutoff distance for this pair style can be mixed. The default mix
|
and cutoff distance for this pair style can be mixed. The default mix
|
||||||
@ -133,11 +132,6 @@ This pair style does not support the "pair_modify"_pair_modify.html
|
|||||||
tail option for adding long-range tail corrections to energy and
|
tail option for adding long-range tail corrections to energy and
|
||||||
pressure.
|
pressure.
|
||||||
|
|
||||||
This pair style does not calculate per-atom energy and stress, as used
|
|
||||||
by the "compute epair/atom"_compute_epair_atom.html, "compute
|
|
||||||
stress/atom"_compute_stress_atom.html, and "dump custom"_dump.html
|
|
||||||
commands.
|
|
||||||
|
|
||||||
This pair style writes its information to "binary restart
|
This pair style writes its information to "binary restart
|
||||||
files"_restart.html, so pair_style and pair_coeff commands do not need
|
files"_restart.html, so pair_style and pair_coeff commands do not need
|
||||||
to be specified in an input script that reads a restart file.
|
to be specified in an input script that reads a restart file.
|
||||||
|
|||||||
@ -74,17 +74,11 @@ global settings are made via the pair_style command.
|
|||||||
</P>
|
</P>
|
||||||
<HR>
|
<HR>
|
||||||
|
|
||||||
<P><B>Mixing, shift, table, tail correction, per-atom energy/stress,
|
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||||
restart, rRESPA info</B>:
|
|
||||||
</P>
|
</P>
|
||||||
<P>The <A HREF = "pair_modify.html">pair_modify</A> mix, shift, table, and tail options
|
<P>The <A HREF = "pair_modify.html">pair_modify</A> mix, shift, table, and tail options
|
||||||
are not relevant for granular pair styles.
|
are not relevant for granular pair styles.
|
||||||
</P>
|
</P>
|
||||||
<P>These pair styles do not calculate per-atom energy and stress, as used
|
|
||||||
by the <A HREF = "compute_epair_atom.html">compute epair/atom</A>, <A HREF = "compute_stress_atom.html">compute
|
|
||||||
stress/atom</A>, and <A HREF = "dump.html">dump custom</A>
|
|
||||||
commands.
|
|
||||||
</P>
|
|
||||||
<P>These pair styles write their information to <A HREF = "restart.html">binary restart
|
<P>These pair styles write their information to <A HREF = "restart.html">binary restart
|
||||||
files</A>, so a pair_style command does not need to be
|
files</A>, so a pair_style command does not need to be
|
||||||
specified in an input script that reads a restart file.
|
specified in an input script that reads a restart file.
|
||||||
|
|||||||
@ -65,17 +65,11 @@ See the citation below for more discussion of granular potentials.
|
|||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
[Mixing, shift, table, tail correction, per-atom energy/stress,
|
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||||
restart, rRESPA info]:
|
|
||||||
|
|
||||||
The "pair_modify"_pair_modify.html mix, shift, table, and tail options
|
The "pair_modify"_pair_modify.html mix, shift, table, and tail options
|
||||||
are not relevant for granular pair styles.
|
are not relevant for granular pair styles.
|
||||||
|
|
||||||
These pair styles do not calculate per-atom energy and stress, as used
|
|
||||||
by the "compute epair/atom"_compute_epair_atom.html, "compute
|
|
||||||
stress/atom"_compute_stress_atom.html, and "dump custom"_dump.html
|
|
||||||
commands.
|
|
||||||
|
|
||||||
These pair styles write their information to "binary restart
|
These pair styles write their information to "binary restart
|
||||||
files"_restart.html, so a pair_style command does not need to be
|
files"_restart.html, so a pair_style command does not need to be
|
||||||
specified in an input script that reads a restart file.
|
specified in an input script that reads a restart file.
|
||||||
|
|||||||
@ -124,8 +124,7 @@ potentials.
|
|||||||
</P>
|
</P>
|
||||||
<HR>
|
<HR>
|
||||||
|
|
||||||
<P><B>Mixing, shift, table, tail correction, per-atom energy/stress,
|
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||||
restart, rRESPA info</B>:
|
|
||||||
</P>
|
</P>
|
||||||
<P>Any pair potential settings made via the
|
<P>Any pair potential settings made via the
|
||||||
<A HREF = "pair_modify.html">pair_modify</A> command are passed along to all
|
<A HREF = "pair_modify.html">pair_modify</A> command are passed along to all
|
||||||
@ -146,11 +145,6 @@ doc page for the sub-style to see if allows for mixing.
|
|||||||
shift, table, and tail options for an I,J pair interaction, if the
|
shift, table, and tail options for an I,J pair interaction, if the
|
||||||
associated sub-style supports it.
|
associated sub-style supports it.
|
||||||
</P>
|
</P>
|
||||||
<P>The hybrid pair styles can calculate per-atom energy and stress, as
|
|
||||||
used by the <A HREF = "compute_epair_atom.html">compute epair/atom</A>, <A HREF = "compute_stress_atom.html">compute
|
|
||||||
stress/atom</A>, and <A HREF = "dump.html">dump custom</A>
|
|
||||||
commands, if all its sub-styles can perform per-atom calculations.
|
|
||||||
</P>
|
|
||||||
<P>For the hybrid pair styles, the list of sub-styles and their
|
<P>For the hybrid pair styles, the list of sub-styles and their
|
||||||
respective settings are written to <A HREF = "restart.html">binary restart
|
respective settings are written to <A HREF = "restart.html">binary restart
|
||||||
files</A>, so a pair_style command does not need to
|
files</A>, so a pair_style command does not need to
|
||||||
|
|||||||
@ -120,8 +120,7 @@ potentials.
|
|||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
[Mixing, shift, table, tail correction, per-atom energy/stress,
|
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||||
restart, rRESPA info]:
|
|
||||||
|
|
||||||
Any pair potential settings made via the
|
Any pair potential settings made via the
|
||||||
"pair_modify"_pair_modify.html command are passed along to all
|
"pair_modify"_pair_modify.html command are passed along to all
|
||||||
@ -142,11 +141,6 @@ The hybrid pair styles supports the "pair_modify"_pair_modify.html
|
|||||||
shift, table, and tail options for an I,J pair interaction, if the
|
shift, table, and tail options for an I,J pair interaction, if the
|
||||||
associated sub-style supports it.
|
associated sub-style supports it.
|
||||||
|
|
||||||
The hybrid pair styles can calculate per-atom energy and stress, as
|
|
||||||
used by the "compute epair/atom"_compute_epair_atom.html, "compute
|
|
||||||
stress/atom"_compute_stress_atom.html, and "dump custom"_dump.html
|
|
||||||
commands, if all its sub-styles can perform per-atom calculations.
|
|
||||||
|
|
||||||
For the hybrid pair styles, the list of sub-styles and their
|
For the hybrid pair styles, the list of sub-styles and their
|
||||||
respective settings are written to "binary restart
|
respective settings are written to "binary restart
|
||||||
files"_restart.html, so a pair_style command does not need to
|
files"_restart.html, so a pair_style command does not need to
|
||||||
|
|||||||
@ -165,8 +165,7 @@ Coulombic cutoff specified in the pair_style command.
|
|||||||
</P>
|
</P>
|
||||||
<HR>
|
<HR>
|
||||||
|
|
||||||
<P><B>Mixing, shift, table, tail correction, per-atom energy/stress,
|
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||||
restart, and rRESPA info</B>:
|
|
||||||
</P>
|
</P>
|
||||||
<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
||||||
and cutoff distance for all of the lj/cut pair styles can be mixed.
|
and cutoff distance for all of the lj/cut pair styles can be mixed.
|
||||||
@ -187,11 +186,6 @@ interaction.
|
|||||||
tail correction to the energy and pressure of the Lennard-Jones
|
tail correction to the energy and pressure of the Lennard-Jones
|
||||||
portion of the pair interaction.
|
portion of the pair interaction.
|
||||||
</P>
|
</P>
|
||||||
<P>All of the lj/cut pair styles can calculate per-atom energy and
|
|
||||||
stress, as used by the <A HREF = "compute_epair_atom.html">compute epair/atom</A>,
|
|
||||||
<A HREF = "compute_stress_atom.html">compute stress/atom</A>, and <A HREF = "dump.html">dump
|
|
||||||
custom</A> commands.
|
|
||||||
</P>
|
|
||||||
<P>All of the lj/cut pair styles write their information to <A HREF = "restart.html">binary
|
<P>All of the lj/cut pair styles write their information to <A HREF = "restart.html">binary
|
||||||
restart files</A>, so pair_style and pair_coeff commands do
|
restart files</A>, so pair_style and pair_coeff commands do
|
||||||
not need to be specified in an input script that reads a restart file.
|
not need to be specified in an input script that reads a restart file.
|
||||||
|
|||||||
@ -157,8 +157,7 @@ Coulombic cutoff specified in the pair_style command.
|
|||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
[Mixing, shift, table, tail correction, per-atom energy/stress,
|
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||||
restart, and rRESPA info]:
|
|
||||||
|
|
||||||
For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
||||||
and cutoff distance for all of the lj/cut pair styles can be mixed.
|
and cutoff distance for all of the lj/cut pair styles can be mixed.
|
||||||
@ -179,11 +178,6 @@ All of the lj/cut pair styles support the
|
|||||||
tail correction to the energy and pressure of the Lennard-Jones
|
tail correction to the energy and pressure of the Lennard-Jones
|
||||||
portion of the pair interaction.
|
portion of the pair interaction.
|
||||||
|
|
||||||
All of the lj/cut pair styles can calculate per-atom energy and
|
|
||||||
stress, as used by the "compute epair/atom"_compute_epair_atom.html,
|
|
||||||
"compute stress/atom"_compute_stress_atom.html, and "dump
|
|
||||||
custom"_dump.html commands.
|
|
||||||
|
|
||||||
All of the lj/cut pair styles write their information to "binary
|
All of the lj/cut pair styles write their information to "binary
|
||||||
restart files"_restart.html, so pair_style and pair_coeff commands do
|
restart files"_restart.html, so pair_style and pair_coeff commands do
|
||||||
not need to be specified in an input script that reads a restart file.
|
not need to be specified in an input script that reads a restart file.
|
||||||
|
|||||||
@ -105,8 +105,7 @@ pair, since only one global Coulombic cutoff is allowed.
|
|||||||
</P>
|
</P>
|
||||||
<HR>
|
<HR>
|
||||||
|
|
||||||
<P><B>Mixing, shift, table, tail correction, per-atom energy/stress,
|
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||||
restart, rRESPA info</B>:
|
|
||||||
</P>
|
</P>
|
||||||
<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
||||||
and cutoff distance for all of the lj/cut pair styles can be mixed.
|
and cutoff distance for all of the lj/cut pair styles can be mixed.
|
||||||
@ -126,11 +125,6 @@ option for adding a long-range tail correction to the Lennard-Jones
|
|||||||
portion of the energy and pressure of the pair interaction, assuming
|
portion of the energy and pressure of the pair interaction, assuming
|
||||||
<I>flag_lj</I> is <I>cut</I>.
|
<I>flag_lj</I> is <I>cut</I>.
|
||||||
</P>
|
</P>
|
||||||
<P>This pair style can calculate per-atom energy and stress, as used by
|
|
||||||
the <A HREF = "compute_epair_atom.html">compute epair/atom</A>, <A HREF = "compute_stress_atom.html">compute
|
|
||||||
stress/atom</A>, and <A HREF = "dump.html">dump custom</A>
|
|
||||||
commands.
|
|
||||||
</P>
|
|
||||||
<P>This pair style writes its information to <A HREF = "restart.html">binary restart
|
<P>This pair style writes its information to <A HREF = "restart.html">binary restart
|
||||||
files</A>, so pair_style and pair_coeff commands do not need
|
files</A>, so pair_style and pair_coeff commands do not need
|
||||||
to be specified in an input script that reads a restart file.
|
to be specified in an input script that reads a restart file.
|
||||||
|
|||||||
@ -97,8 +97,7 @@ pair, since only one global Coulombic cutoff is allowed.
|
|||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
[Mixing, shift, table, tail correction, per-atom energy/stress,
|
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||||
restart, rRESPA info]:
|
|
||||||
|
|
||||||
For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
||||||
and cutoff distance for all of the lj/cut pair styles can be mixed.
|
and cutoff distance for all of the lj/cut pair styles can be mixed.
|
||||||
@ -118,11 +117,6 @@ option for adding a long-range tail correction to the Lennard-Jones
|
|||||||
portion of the energy and pressure of the pair interaction, assuming
|
portion of the energy and pressure of the pair interaction, assuming
|
||||||
{flag_lj} is {cut}.
|
{flag_lj} is {cut}.
|
||||||
|
|
||||||
This pair style can calculate per-atom energy and stress, as used by
|
|
||||||
the "compute epair/atom"_compute_epair_atom.html, "compute
|
|
||||||
stress/atom"_compute_stress_atom.html, and "dump custom"_dump.html
|
|
||||||
commands.
|
|
||||||
|
|
||||||
This pair style writes its information to "binary restart
|
This pair style writes its information to "binary restart
|
||||||
files"_restart.html, so pair_style and pair_coeff commands do not need
|
files"_restart.html, so pair_style and pair_coeff commands do not need
|
||||||
to be specified in an input script that reads a restart file.
|
to be specified in an input script that reads a restart file.
|
||||||
|
|||||||
@ -51,8 +51,7 @@ optional. If not specified, the global LJ cutoff is used.
|
|||||||
</P>
|
</P>
|
||||||
<HR>
|
<HR>
|
||||||
|
|
||||||
<P><B>Mixing, shift, table, tail correction, per-atom energy/stress,
|
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||||
restart, rRESPA info</B>:
|
|
||||||
</P>
|
</P>
|
||||||
<P>For atom type pairs I,J and I != J, the epsilon, sigma, and shift
|
<P>For atom type pairs I,J and I != J, the epsilon, sigma, and shift
|
||||||
coefficients and cutoff distance for this pair style can be mixed.
|
coefficients and cutoff distance for this pair style can be mixed.
|
||||||
@ -71,11 +70,6 @@ for this pair style.
|
|||||||
option for adding a long-range tail correction to the energy and
|
option for adding a long-range tail correction to the energy and
|
||||||
pressure of the pair interaction.
|
pressure of the pair interaction.
|
||||||
</P>
|
</P>
|
||||||
<P>This pair style can calculate per-atom energy and stress, as used by
|
|
||||||
the <A HREF = "compute_epair_atom.html">compute epair/atom</A>, <A HREF = "compute_stress_atom.html">compute
|
|
||||||
stress/atom</A>, and <A HREF = "dump.html">dump custom</A>
|
|
||||||
commands.
|
|
||||||
</P>
|
|
||||||
<P>This pair style writes its information to <A HREF = "restart.html">binary restart
|
<P>This pair style writes its information to <A HREF = "restart.html">binary restart
|
||||||
files</A>, so pair_style and pair_coeff commands do not need
|
files</A>, so pair_style and pair_coeff commands do not need
|
||||||
to be specified in an input script that reads a restart file.
|
to be specified in an input script that reads a restart file.
|
||||||
|
|||||||
@ -48,8 +48,7 @@ optional. If not specified, the global LJ cutoff is used.
|
|||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
[Mixing, shift, table, tail correction, per-atom energy/stress,
|
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||||
restart, rRESPA info]:
|
|
||||||
|
|
||||||
For atom type pairs I,J and I != J, the epsilon, sigma, and shift
|
For atom type pairs I,J and I != J, the epsilon, sigma, and shift
|
||||||
coefficients and cutoff distance for this pair style can be mixed.
|
coefficients and cutoff distance for this pair style can be mixed.
|
||||||
@ -68,11 +67,6 @@ This pair style supports the "pair_modify"_pair_modify.html tail
|
|||||||
option for adding a long-range tail correction to the energy and
|
option for adding a long-range tail correction to the energy and
|
||||||
pressure of the pair interaction.
|
pressure of the pair interaction.
|
||||||
|
|
||||||
This pair style can calculate per-atom energy and stress, as used by
|
|
||||||
the "compute epair/atom"_compute_epair_atom.html, "compute
|
|
||||||
stress/atom"_compute_stress_atom.html, and "dump custom"_dump.html
|
|
||||||
commands.
|
|
||||||
|
|
||||||
This pair style writes its information to "binary restart
|
This pair style writes its information to "binary restart
|
||||||
files"_restart.html, so pair_style and pair_coeff commands do not need
|
files"_restart.html, so pair_style and pair_coeff commands do not need
|
||||||
to be specified in an input script that reads a restart file.
|
to be specified in an input script that reads a restart file.
|
||||||
|
|||||||
@ -60,8 +60,7 @@ formula is used.
|
|||||||
</P>
|
</P>
|
||||||
<HR>
|
<HR>
|
||||||
|
|
||||||
<P><B>Mixing, shift, table, tail correction, per-atom energy/stress,
|
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||||
restart, rRESPA info</B>:
|
|
||||||
</P>
|
</P>
|
||||||
<P>For atom type pairs I,J and I != J, the epsilon, sigma, Rin
|
<P>For atom type pairs I,J and I != J, the epsilon, sigma, Rin
|
||||||
coefficients and the cutoff distance for this pair style can be mixed.
|
coefficients and the cutoff distance for this pair style can be mixed.
|
||||||
@ -81,11 +80,6 @@ tail option for adding long-range tail corrections to energy and
|
|||||||
pressure, since the energy of the pair interaction is smoothed to 0.0
|
pressure, since the energy of the pair interaction is smoothed to 0.0
|
||||||
at the cutoff.
|
at the cutoff.
|
||||||
</P>
|
</P>
|
||||||
<P>This pair style can calculate per-atom energy and stress, as used by
|
|
||||||
the <A HREF = "compute_epair_atom.html">compute epair/atom</A>, <A HREF = "compute_stress_atom.html">compute
|
|
||||||
stress/atom</A>, and <A HREF = "dump.html">dump custom</A>
|
|
||||||
commands.
|
|
||||||
</P>
|
|
||||||
<P>This pair style writes its information to <A HREF = "restart.html">binary restart
|
<P>This pair style writes its information to <A HREF = "restart.html">binary restart
|
||||||
files</A>, so pair_style and pair_coeff commands do not need
|
files</A>, so pair_style and pair_coeff commands do not need
|
||||||
to be specified in an input script that reads a restart file.
|
to be specified in an input script that reads a restart file.
|
||||||
|
|||||||
@ -57,8 +57,7 @@ formula is used.
|
|||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
[Mixing, shift, table, tail correction, per-atom energy/stress,
|
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||||
restart, rRESPA info]:
|
|
||||||
|
|
||||||
For atom type pairs I,J and I != J, the epsilon, sigma, Rin
|
For atom type pairs I,J and I != J, the epsilon, sigma, Rin
|
||||||
coefficients and the cutoff distance for this pair style can be mixed.
|
coefficients and the cutoff distance for this pair style can be mixed.
|
||||||
@ -78,11 +77,6 @@ tail option for adding long-range tail corrections to energy and
|
|||||||
pressure, since the energy of the pair interaction is smoothed to 0.0
|
pressure, since the energy of the pair interaction is smoothed to 0.0
|
||||||
at the cutoff.
|
at the cutoff.
|
||||||
|
|
||||||
This pair style can calculate per-atom energy and stress, as used by
|
|
||||||
the "compute epair/atom"_compute_epair_atom.html, "compute
|
|
||||||
stress/atom"_compute_stress_atom.html, and "dump custom"_dump.html
|
|
||||||
commands.
|
|
||||||
|
|
||||||
This pair style writes its information to "binary restart
|
This pair style writes its information to "binary restart
|
||||||
files"_restart.html, so pair_style and pair_coeff commands do not need
|
files"_restart.html, so pair_style and pair_coeff commands do not need
|
||||||
to be specified in an input script that reads a restart file.
|
to be specified in an input script that reads a restart file.
|
||||||
|
|||||||
@ -74,8 +74,7 @@ must be specified.
|
|||||||
</P>
|
</P>
|
||||||
<HR>
|
<HR>
|
||||||
|
|
||||||
<P><B>Mixing, shift, table, tail correction, per-atom energy/stress,
|
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||||
restart, rRESPA info</B>:
|
|
||||||
</P>
|
</P>
|
||||||
<P>For atom type pairs I,J and I != J, the two cutoff distances for this
|
<P>For atom type pairs I,J and I != J, the two cutoff distances for this
|
||||||
pair style can be mixed. The default mix value is <I>geometric</I>. See
|
pair style can be mixed. The default mix value is <I>geometric</I>. See
|
||||||
@ -91,11 +90,6 @@ for this pair style.
|
|||||||
tail option for adding long-range tail corrections to energy and
|
tail option for adding long-range tail corrections to energy and
|
||||||
pressure.
|
pressure.
|
||||||
</P>
|
</P>
|
||||||
<P>This pair style does not calculate per-atom energy and stress, as used
|
|
||||||
by the <A HREF = "compute_epair_atom.html">compute epair/atom</A>, <A HREF = "compute_stress_atom.html">compute
|
|
||||||
stress/atom</A>, and <A HREF = "dump.html">dump custom</A>
|
|
||||||
commands.
|
|
||||||
</P>
|
|
||||||
<P>This pair style writes its information to <A HREF = "restart.html">binary restart
|
<P>This pair style writes its information to <A HREF = "restart.html">binary restart
|
||||||
files</A>, so pair_style and pair_coeff commands do not need
|
files</A>, so pair_style and pair_coeff commands do not need
|
||||||
to be specified in an input script that reads a restart file.
|
to be specified in an input script that reads a restart file.
|
||||||
|
|||||||
@ -71,8 +71,7 @@ must be specified.
|
|||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
[Mixing, shift, table, tail correction, per-atom energy/stress,
|
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||||
restart, rRESPA info]:
|
|
||||||
|
|
||||||
For atom type pairs I,J and I != J, the two cutoff distances for this
|
For atom type pairs I,J and I != J, the two cutoff distances for this
|
||||||
pair style can be mixed. The default mix value is {geometric}. See
|
pair style can be mixed. The default mix value is {geometric}. See
|
||||||
@ -88,11 +87,6 @@ This pair style does not support the "pair_modify"_pair_modify.html
|
|||||||
tail option for adding long-range tail corrections to energy and
|
tail option for adding long-range tail corrections to energy and
|
||||||
pressure.
|
pressure.
|
||||||
|
|
||||||
This pair style does not calculate per-atom energy and stress, as used
|
|
||||||
by the "compute epair/atom"_compute_epair_atom.html, "compute
|
|
||||||
stress/atom"_compute_stress_atom.html, and "dump custom"_dump.html
|
|
||||||
commands.
|
|
||||||
|
|
||||||
This pair style writes its information to "binary restart
|
This pair style writes its information to "binary restart
|
||||||
files"_restart.html, so pair_style and pair_coeff commands do not need
|
files"_restart.html, so pair_style and pair_coeff commands do not need
|
||||||
to be specified in an input script that reads a restart file.
|
to be specified in an input script that reads a restart file.
|
||||||
|
|||||||
@ -187,8 +187,7 @@ alloy interaction between elements 1 and 2 to 4.37.
|
|||||||
</P>
|
</P>
|
||||||
<HR>
|
<HR>
|
||||||
|
|
||||||
<P><B>Mixing, shift, table, tail correction, per-atom energy/stress,
|
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||||
restart, rRESPA info</B>:
|
|
||||||
</P>
|
</P>
|
||||||
<P>For atom type pairs I,J and I != J, where types I and J correspond to
|
<P>For atom type pairs I,J and I != J, where types I and J correspond to
|
||||||
two different element types, mixing is performed by LAMMPS with
|
two different element types, mixing is performed by LAMMPS with
|
||||||
@ -198,11 +197,6 @@ specify a pair_coeff command with I != J arguments for this style.
|
|||||||
<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
|
<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
|
||||||
shift, table, and tail options.
|
shift, table, and tail options.
|
||||||
</P>
|
</P>
|
||||||
<P>This pair style does not calculate per-atom energy and stress, as used
|
|
||||||
by the <A HREF = "compute_epair_atom.html">compute epair/atom</A>, <A HREF = "compute_stress_atom.html">compute
|
|
||||||
stress/atom</A>, and <A HREF = "dump.html">dump custom</A>
|
|
||||||
commands.
|
|
||||||
</P>
|
|
||||||
<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
|
<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
|
||||||
files</A>, since it is stored in potential files. Thus, you
|
files</A>, since it is stored in potential files. Thus, you
|
||||||
need to re-specify the pair_style and pair_coeff commands in an input
|
need to re-specify the pair_style and pair_coeff commands in an input
|
||||||
|
|||||||
@ -184,8 +184,7 @@ alloy interaction between elements 1 and 2 to 4.37.
|
|||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
[Mixing, shift, table, tail correction, per-atom energy/stress,
|
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||||
restart, rRESPA info]:
|
|
||||||
|
|
||||||
For atom type pairs I,J and I != J, where types I and J correspond to
|
For atom type pairs I,J and I != J, where types I and J correspond to
|
||||||
two different element types, mixing is performed by LAMMPS with
|
two different element types, mixing is performed by LAMMPS with
|
||||||
@ -195,11 +194,6 @@ specify a pair_coeff command with I != J arguments for this style.
|
|||||||
This pair style does not support the "pair_modify"_pair_modify.html
|
This pair style does not support the "pair_modify"_pair_modify.html
|
||||||
shift, table, and tail options.
|
shift, table, and tail options.
|
||||||
|
|
||||||
This pair style does not calculate per-atom energy and stress, as used
|
|
||||||
by the "compute epair/atom"_compute_epair_atom.html, "compute
|
|
||||||
stress/atom"_compute_stress_atom.html, and "dump custom"_dump.html
|
|
||||||
commands.
|
|
||||||
|
|
||||||
This pair style does not write its information to "binary restart
|
This pair style does not write its information to "binary restart
|
||||||
files"_restart.html, since it is stored in potential files. Thus, you
|
files"_restart.html, since it is stored in potential files. Thus, you
|
||||||
need to re-specify the pair_style and pair_coeff commands in an input
|
need to re-specify the pair_style and pair_coeff commands in an input
|
||||||
|
|||||||
@ -55,34 +55,27 @@ of the run time).
|
|||||||
</P>
|
</P>
|
||||||
<HR>
|
<HR>
|
||||||
|
|
||||||
<P><B>Mixing, shift, table, tail correction, per-atom energy/stress,
|
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||||
restart, rRESPA info</B>:
|
|
||||||
</P>
|
</P>
|
||||||
<P>None of the Morse pair styles support mixing. Thus, coefficients for
|
<P>None of these pair styles support mixing. Thus, coefficients for all
|
||||||
all I,J pairs must be specified explicitly.
|
I,J pairs must be specified explicitly.
|
||||||
</P>
|
</P>
|
||||||
<P>All of the Morse pair styles support the
|
<P>All of these pair styles support the <A HREF = "pair_modify.html">pair_modify</A>
|
||||||
<A HREF = "pair_modify.html">pair_modify</A> shift option for the energy of the pair
|
shift option for the energy of the pair interaction.
|
||||||
interaction.
|
|
||||||
</P>
|
</P>
|
||||||
<P>The <A HREF = "pair_modify.html">pair_modify</A> table options is not relevant for
|
<P>The <A HREF = "pair_modify.html">pair_modify</A> table options is not relevant for
|
||||||
the Morse pair styles.
|
the Morse pair styles.
|
||||||
</P>
|
</P>
|
||||||
<P>None of the Morse pair styles support the
|
<P>None of these pair styles support the <A HREF = "pair_modify.html">pair_modify</A>
|
||||||
<A HREF = "pair_modify.html">pair_modify</A> tail option for adding long-range tail
|
tail option for adding long-range tail corrections to energy and
|
||||||
corrections to energy and pressure.
|
pressure.
|
||||||
</P>
|
</P>
|
||||||
<P>All of the Morse pair styles can calculate per-atom energy and
|
<P>All of these pair styles write their information to <A HREF = "restart.html">binary restart
|
||||||
stress, as used by the <A HREF = "compute_epair_atom.html">compute epair/atom</A>,
|
files</A>, so pair_style and pair_coeff commands do not need
|
||||||
<A HREF = "compute_stress_atom.html">compute stress/atom</A>, and <A HREF = "dump.html">dump
|
to be specified in an input script that reads a restart file.
|
||||||
custom</A> commands.
|
|
||||||
</P>
|
</P>
|
||||||
<P>All of the Morse pair styles write their information to <A HREF = "restart.html">binary
|
<P>These pair styles can only be used via the <I>pair</I> keyword of the
|
||||||
restart files</A>, so pair_style and pair_coeff commands do
|
<A HREF = "run_style.html">run_style respa</A> command. They do not support the
|
||||||
not need to be specified in an input script that reads a restart file.
|
|
||||||
</P>
|
|
||||||
<P>This pair style can only be used via the <I>pair</I> keyword of the
|
|
||||||
<A HREF = "run_style.html">run_style respa</A> command. It does not support the
|
|
||||||
<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
|
<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
|
||||||
</P>
|
</P>
|
||||||
<HR>
|
<HR>
|
||||||
|
|||||||
@ -51,34 +51,27 @@ of the run time).
|
|||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
[Mixing, shift, table, tail correction, per-atom energy/stress,
|
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||||
restart, rRESPA info]:
|
|
||||||
|
|
||||||
None of the Morse pair styles support mixing. Thus, coefficients for
|
None of these pair styles support mixing. Thus, coefficients for all
|
||||||
all I,J pairs must be specified explicitly.
|
I,J pairs must be specified explicitly.
|
||||||
|
|
||||||
All of the Morse pair styles support the
|
All of these pair styles support the "pair_modify"_pair_modify.html
|
||||||
"pair_modify"_pair_modify.html shift option for the energy of the pair
|
shift option for the energy of the pair interaction.
|
||||||
interaction.
|
|
||||||
|
|
||||||
The "pair_modify"_pair_modify.html table options is not relevant for
|
The "pair_modify"_pair_modify.html table options is not relevant for
|
||||||
the Morse pair styles.
|
the Morse pair styles.
|
||||||
|
|
||||||
None of the Morse pair styles support the
|
None of these pair styles support the "pair_modify"_pair_modify.html
|
||||||
"pair_modify"_pair_modify.html tail option for adding long-range tail
|
tail option for adding long-range tail corrections to energy and
|
||||||
corrections to energy and pressure.
|
pressure.
|
||||||
|
|
||||||
All of the Morse pair styles can calculate per-atom energy and
|
All of these pair styles write their information to "binary restart
|
||||||
stress, as used by the "compute epair/atom"_compute_epair_atom.html,
|
files"_restart.html, so pair_style and pair_coeff commands do not need
|
||||||
"compute stress/atom"_compute_stress_atom.html, and "dump
|
to be specified in an input script that reads a restart file.
|
||||||
custom"_dump.html commands.
|
|
||||||
|
|
||||||
All of the Morse pair styles write their information to "binary
|
These pair styles can only be used via the {pair} keyword of the
|
||||||
restart files"_restart.html, so pair_style and pair_coeff commands do
|
"run_style respa"_run_style.html command. They do not support the
|
||||||
not need to be specified in an input script that reads a restart file.
|
|
||||||
|
|
||||||
This pair style can only be used via the {pair} keyword of the
|
|
||||||
"run_style respa"_run_style.html command. It does not support the
|
|
||||||
{inner}, {middle}, {outer} keywords.
|
{inner}, {middle}, {outer} keywords.
|
||||||
|
|
||||||
:line
|
:line
|
||||||
|
|||||||
@ -130,8 +130,7 @@ that type in a "pair_coeff I J" command.
|
|||||||
</P>
|
</P>
|
||||||
<HR>
|
<HR>
|
||||||
|
|
||||||
<P><B>Mixing, shift, table, tail correction, per-atom energy/stress,
|
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||||
restart, rRESPA info</B>:
|
|
||||||
</P>
|
</P>
|
||||||
<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
||||||
and cutoff distance can be mixed, but only for LJ sphere pairs. The
|
and cutoff distance can be mixed, but only for LJ sphere pairs. The
|
||||||
@ -156,11 +155,6 @@ for this pair style.
|
|||||||
tail option for adding long-range tail corrections to energy and
|
tail option for adding long-range tail corrections to energy and
|
||||||
pressure.
|
pressure.
|
||||||
</P>
|
</P>
|
||||||
<P>This pair style does not calculate per-atom energy and stress, as used
|
|
||||||
by the <A HREF = "compute_epair_atom.html">compute epair/atom</A>, <A HREF = "compute_stress_atom.html">compute
|
|
||||||
stress/atom</A>, and <A HREF = "dump.html">dump custom</A>
|
|
||||||
commands.
|
|
||||||
</P>
|
|
||||||
<P>This pair style writes its information to <A HREF = "restart.html">binary restart
|
<P>This pair style writes its information to <A HREF = "restart.html">binary restart
|
||||||
files</A>, so pair_style and pair_coeff commands do not need
|
files</A>, so pair_style and pair_coeff commands do not need
|
||||||
to be specified in an input script that reads a restart file.
|
to be specified in an input script that reads a restart file.
|
||||||
|
|||||||
@ -127,8 +127,7 @@ that type in a "pair_coeff I J" command.
|
|||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
[Mixing, shift, table, tail correction, per-atom energy/stress,
|
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||||
restart, rRESPA info]:
|
|
||||||
|
|
||||||
For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
||||||
and cutoff distance can be mixed, but only for LJ sphere pairs. The
|
and cutoff distance can be mixed, but only for LJ sphere pairs. The
|
||||||
@ -153,11 +152,6 @@ This pair style does not support the "pair_modify"_pair_modify.html
|
|||||||
tail option for adding long-range tail corrections to energy and
|
tail option for adding long-range tail corrections to energy and
|
||||||
pressure.
|
pressure.
|
||||||
|
|
||||||
This pair style does not calculate per-atom energy and stress, as used
|
|
||||||
by the "compute epair/atom"_compute_epair_atom.html, "compute
|
|
||||||
stress/atom"_compute_stress_atom.html, and "dump custom"_dump.html
|
|
||||||
commands.
|
|
||||||
|
|
||||||
This pair style writes its information to "binary restart
|
This pair style writes its information to "binary restart
|
||||||
files"_restart.html, so pair_style and pair_coeff commands do not need
|
files"_restart.html, so pair_style and pair_coeff commands do not need
|
||||||
to be specified in an input script that reads a restart file.
|
to be specified in an input script that reads a restart file.
|
||||||
|
|||||||
@ -57,8 +57,7 @@ cutoff is used.
|
|||||||
</P>
|
</P>
|
||||||
<HR>
|
<HR>
|
||||||
|
|
||||||
<P><B>Mixing, shift, table, tail correction, per-atom energy/stress,
|
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||||
restart, rRESPA info</B>:
|
|
||||||
</P>
|
</P>
|
||||||
<P>For atom type pairs I,J and I != J, the Astart, Astop coefficients and
|
<P>For atom type pairs I,J and I != J, the Astart, Astop coefficients and
|
||||||
cutoff distance for this pair style can be mixed. Astart and Atop are
|
cutoff distance for this pair style can be mixed. Astart and Atop are
|
||||||
@ -72,11 +71,6 @@ shift option, since the pair interaction is goes to 0.0 at the cutoff.
|
|||||||
<P>The <A HREF = "pair_modify.html">pair_modify</A> table and tail options are not
|
<P>The <A HREF = "pair_modify.html">pair_modify</A> table and tail options are not
|
||||||
relevant for this pair style.
|
relevant for this pair style.
|
||||||
</P>
|
</P>
|
||||||
<P>This pair style can calculate per-atom energy and stress, as used by
|
|
||||||
the <A HREF = "compute_epair_atom.html">compute epair/atom</A>, <A HREF = "compute_stress_atom.html">compute
|
|
||||||
stress/atom</A>, and <A HREF = "dump.html">dump custom</A>
|
|
||||||
commands.
|
|
||||||
</P>
|
|
||||||
<P>This pair style writes its information to <A HREF = "restart.html">binary restart
|
<P>This pair style writes its information to <A HREF = "restart.html">binary restart
|
||||||
files</A>, so pair_style and pair_coeff commands do not need
|
files</A>, so pair_style and pair_coeff commands do not need
|
||||||
to be specified in an input script that reads a restart file.
|
to be specified in an input script that reads a restart file.
|
||||||
|
|||||||
@ -54,8 +54,7 @@ cutoff is used.
|
|||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
[Mixing, shift, table, tail correction, per-atom energy/stress,
|
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||||
restart, rRESPA info]:
|
|
||||||
|
|
||||||
For atom type pairs I,J and I != J, the Astart, Astop coefficients and
|
For atom type pairs I,J and I != J, the Astart, Astop coefficients and
|
||||||
cutoff distance for this pair style can be mixed. Astart and Atop are
|
cutoff distance for this pair style can be mixed. Astart and Atop are
|
||||||
@ -69,11 +68,6 @@ shift option, since the pair interaction is goes to 0.0 at the cutoff.
|
|||||||
The "pair_modify"_pair_modify.html table and tail options are not
|
The "pair_modify"_pair_modify.html table and tail options are not
|
||||||
relevant for this pair style.
|
relevant for this pair style.
|
||||||
|
|
||||||
This pair style can calculate per-atom energy and stress, as used by
|
|
||||||
the "compute epair/atom"_compute_epair_atom.html, "compute
|
|
||||||
stress/atom"_compute_stress_atom.html, and "dump custom"_dump.html
|
|
||||||
commands.
|
|
||||||
|
|
||||||
This pair style writes its information to "binary restart
|
This pair style writes its information to "binary restart
|
||||||
files"_restart.html, so pair_style and pair_coeff commands do not need
|
files"_restart.html, so pair_style and pair_coeff commands do not need
|
||||||
to be specified in an input script that reads a restart file.
|
to be specified in an input script that reads a restart file.
|
||||||
|
|||||||
@ -56,11 +56,8 @@ type I-J interaction coefficients and adding energy offsets or tail
|
|||||||
corrections to Lennard-Jones potentials. Details on these options as
|
corrections to Lennard-Jones potentials. Details on these options as
|
||||||
they pertain to individual potentials are described on the doc page
|
they pertain to individual potentials are described on the doc page
|
||||||
for the potential. Likewise, info on whether the potential
|
for the potential. Likewise, info on whether the potential
|
||||||
information is stored in a <A HREF = "write_restart.html">restart file</A> or
|
information is stored in a <A HREF = "write_restart.html">restart file</A> is listed
|
||||||
whether the potential supports calculation of per-atom energy and
|
on the potential doc page.
|
||||||
stress by the <A HREF = "compute_epair_atom.html">compute epair/atom</A> and
|
|
||||||
<A HREF = "compute_stress_atom.html">compute stress/atom</A> commands is given on
|
|
||||||
the potential doc page.
|
|
||||||
</P>
|
</P>
|
||||||
<P>In the formulas listed for each pair style, <I>E</I> is the energy of a
|
<P>In the formulas listed for each pair style, <I>E</I> is the energy of a
|
||||||
pairwise interaction between two atoms separated by a distance <I>r</I>.
|
pairwise interaction between two atoms separated by a distance <I>r</I>.
|
||||||
|
|||||||
@ -53,11 +53,8 @@ type I-J interaction coefficients and adding energy offsets or tail
|
|||||||
corrections to Lennard-Jones potentials. Details on these options as
|
corrections to Lennard-Jones potentials. Details on these options as
|
||||||
they pertain to individual potentials are described on the doc page
|
they pertain to individual potentials are described on the doc page
|
||||||
for the potential. Likewise, info on whether the potential
|
for the potential. Likewise, info on whether the potential
|
||||||
information is stored in a "restart file"_write_restart.html or
|
information is stored in a "restart file"_write_restart.html is listed
|
||||||
whether the potential supports calculation of per-atom energy and
|
on the potential doc page.
|
||||||
stress by the "compute epair/atom"_compute_epair_atom.html and
|
|
||||||
"compute stress/atom"_compute_stress_atom.html commands is given on
|
|
||||||
the potential doc page.
|
|
||||||
|
|
||||||
In the formulas listed for each pair style, {E} is the energy of a
|
In the formulas listed for each pair style, {E} is the energy of a
|
||||||
pairwise interaction between two atoms separated by a distance {r}.
|
pairwise interaction between two atoms separated by a distance {r}.
|
||||||
|
|||||||
@ -111,8 +111,7 @@ be set to 0.0 if desired.
|
|||||||
</P>
|
</P>
|
||||||
<HR>
|
<HR>
|
||||||
|
|
||||||
<P><B>Mixing, shift, table, tail correction, per-atom energy/stress,
|
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||||
restart, rRESPA info</B>:
|
|
||||||
</P>
|
</P>
|
||||||
<P>For atom type pairs I,J and I != J, where types I and J correspond to
|
<P>For atom type pairs I,J and I != J, where types I and J correspond to
|
||||||
two different element types, mixing is performed by LAMMPS as
|
two different element types, mixing is performed by LAMMPS as
|
||||||
@ -121,11 +120,6 @@ described above from values in the potential file.
|
|||||||
<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
|
<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
|
||||||
shift, table, and tail options.
|
shift, table, and tail options.
|
||||||
</P>
|
</P>
|
||||||
<P>This pair style does not calculate per-atom energy and stress, as used
|
|
||||||
by the <A HREF = "compute_epair_atom.html">compute epair/atom</A>, <A HREF = "compute_stress_atom.html">compute
|
|
||||||
stress/atom</A>, and <A HREF = "dump.html">dump custom</A>
|
|
||||||
commands.
|
|
||||||
</P>
|
|
||||||
<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
|
<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
|
||||||
files</A>, since it is stored in potential files. Thus, you
|
files</A>, since it is stored in potential files. Thus, you
|
||||||
need to re-specify the pair_style and pair_coeff commands in an input
|
need to re-specify the pair_style and pair_coeff commands in an input
|
||||||
|
|||||||
@ -108,8 +108,7 @@ be set to 0.0 if desired.
|
|||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
[Mixing, shift, table, tail correction, per-atom energy/stress,
|
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||||
restart, rRESPA info]:
|
|
||||||
|
|
||||||
For atom type pairs I,J and I != J, where types I and J correspond to
|
For atom type pairs I,J and I != J, where types I and J correspond to
|
||||||
two different element types, mixing is performed by LAMMPS as
|
two different element types, mixing is performed by LAMMPS as
|
||||||
@ -118,11 +117,6 @@ described above from values in the potential file.
|
|||||||
This pair style does not support the "pair_modify"_pair_modify.html
|
This pair style does not support the "pair_modify"_pair_modify.html
|
||||||
shift, table, and tail options.
|
shift, table, and tail options.
|
||||||
|
|
||||||
This pair style does not calculate per-atom energy and stress, as used
|
|
||||||
by the "compute epair/atom"_compute_epair_atom.html, "compute
|
|
||||||
stress/atom"_compute_stress_atom.html, and "dump custom"_dump.html
|
|
||||||
commands.
|
|
||||||
|
|
||||||
This pair style does not write its information to "binary restart
|
This pair style does not write its information to "binary restart
|
||||||
files"_restart.html, since it is stored in potential files. Thus, you
|
files"_restart.html, since it is stored in potential files. Thus, you
|
||||||
need to re-specify the pair_style and pair_coeff commands in an input
|
need to re-specify the pair_style and pair_coeff commands in an input
|
||||||
|
|||||||
@ -142,8 +142,7 @@ one that matches the specified keyword.
|
|||||||
</P>
|
</P>
|
||||||
<HR>
|
<HR>
|
||||||
|
|
||||||
<P><B>Mixing, shift, table, tail correction, per-atom energy/stress,
|
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||||
restart, rRESPA info</B>:
|
|
||||||
</P>
|
</P>
|
||||||
<P>This pair style does not support mixing. Thus, coefficients for all
|
<P>This pair style does not support mixing. Thus, coefficients for all
|
||||||
I,J pairs must be specified explicitly.
|
I,J pairs must be specified explicitly.
|
||||||
@ -151,11 +150,6 @@ I,J pairs must be specified explicitly.
|
|||||||
<P>The <A HREF = "pair_modify.html">pair_modify</A> shift, table, and tail options are
|
<P>The <A HREF = "pair_modify.html">pair_modify</A> shift, table, and tail options are
|
||||||
not relevant for this pair style.
|
not relevant for this pair style.
|
||||||
</P>
|
</P>
|
||||||
<P>This pair style can calculate per-atom energy and stress, as used by
|
|
||||||
the <A HREF = "compute_epair_atom.html">compute epair/atom</A>, <A HREF = "compute_stress_atom.html">compute
|
|
||||||
stress/atom</A>, and <A HREF = "dump.html">dump custom</A>
|
|
||||||
commands.
|
|
||||||
</P>
|
|
||||||
<P>This pair style writes the settings for the "pair_style table" command
|
<P>This pair style writes the settings for the "pair_style table" command
|
||||||
to <A HREF = "restart.html">binary restart files</A>, so a pair_style command does
|
to <A HREF = "restart.html">binary restart files</A>, so a pair_style command does
|
||||||
not need to specified in an input script that reads a restart file.
|
not need to specified in an input script that reads a restart file.
|
||||||
|
|||||||
@ -139,8 +139,7 @@ one that matches the specified keyword.
|
|||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
[Mixing, shift, table, tail correction, per-atom energy/stress,
|
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||||
restart, rRESPA info]:
|
|
||||||
|
|
||||||
This pair style does not support mixing. Thus, coefficients for all
|
This pair style does not support mixing. Thus, coefficients for all
|
||||||
I,J pairs must be specified explicitly.
|
I,J pairs must be specified explicitly.
|
||||||
@ -148,11 +147,6 @@ I,J pairs must be specified explicitly.
|
|||||||
The "pair_modify"_pair_modify.html shift, table, and tail options are
|
The "pair_modify"_pair_modify.html shift, table, and tail options are
|
||||||
not relevant for this pair style.
|
not relevant for this pair style.
|
||||||
|
|
||||||
This pair style can calculate per-atom energy and stress, as used by
|
|
||||||
the "compute epair/atom"_compute_epair_atom.html, "compute
|
|
||||||
stress/atom"_compute_stress_atom.html, and "dump custom"_dump.html
|
|
||||||
commands.
|
|
||||||
|
|
||||||
This pair style writes the settings for the "pair_style table" command
|
This pair style writes the settings for the "pair_style table" command
|
||||||
to "binary restart files"_restart.html, so a pair_style command does
|
to "binary restart files"_restart.html, so a pair_style command does
|
||||||
not need to specified in an input script that reads a restart file.
|
not need to specified in an input script that reads a restart file.
|
||||||
|
|||||||
@ -151,8 +151,7 @@ defined in various papers.
|
|||||||
</P>
|
</P>
|
||||||
<HR>
|
<HR>
|
||||||
|
|
||||||
<P><B>Mixing, shift, table, tail correction, per-atom energy/stress,
|
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||||
restart, rRESPA info</B>:
|
|
||||||
</P>
|
</P>
|
||||||
<P>For atom type pairs I,J and I != J, where types I and J correspond to
|
<P>For atom type pairs I,J and I != J, where types I and J correspond to
|
||||||
two different element types, mixing is performed by LAMMPS as
|
two different element types, mixing is performed by LAMMPS as
|
||||||
@ -161,11 +160,6 @@ described above from values in the potential file.
|
|||||||
<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
|
<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
|
||||||
shift, table, and tail options.
|
shift, table, and tail options.
|
||||||
</P>
|
</P>
|
||||||
<P>This pair style does not calculate per-atom energy and stress, as used
|
|
||||||
by the <A HREF = "compute_epair_atom.html">compute epair/atom</A>, <A HREF = "compute_stress_atom.html">compute
|
|
||||||
stress/atom</A>, and <A HREF = "dump.html">dump custom</A>
|
|
||||||
commands.
|
|
||||||
</P>
|
|
||||||
<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
|
<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
|
||||||
files</A>, since it is stored in potential files. Thus, you
|
files</A>, since it is stored in potential files. Thus, you
|
||||||
need to re-specify the pair_style and pair_coeff commands in an input
|
need to re-specify the pair_style and pair_coeff commands in an input
|
||||||
|
|||||||
@ -148,8 +148,7 @@ defined in various papers.
|
|||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
[Mixing, shift, table, tail correction, per-atom energy/stress,
|
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||||
restart, rRESPA info]:
|
|
||||||
|
|
||||||
For atom type pairs I,J and I != J, where types I and J correspond to
|
For atom type pairs I,J and I != J, where types I and J correspond to
|
||||||
two different element types, mixing is performed by LAMMPS as
|
two different element types, mixing is performed by LAMMPS as
|
||||||
@ -158,11 +157,6 @@ described above from values in the potential file.
|
|||||||
This pair style does not support the "pair_modify"_pair_modify.html
|
This pair style does not support the "pair_modify"_pair_modify.html
|
||||||
shift, table, and tail options.
|
shift, table, and tail options.
|
||||||
|
|
||||||
This pair style does not calculate per-atom energy and stress, as used
|
|
||||||
by the "compute epair/atom"_compute_epair_atom.html, "compute
|
|
||||||
stress/atom"_compute_stress_atom.html, and "dump custom"_dump.html
|
|
||||||
commands.
|
|
||||||
|
|
||||||
This pair style does not write its information to "binary restart
|
This pair style does not write its information to "binary restart
|
||||||
files"_restart.html, since it is stored in potential files. Thus, you
|
files"_restart.html, since it is stored in potential files. Thus, you
|
||||||
need to re-specify the pair_style and pair_coeff commands in an input
|
need to re-specify the pair_style and pair_coeff commands in an input
|
||||||
|
|||||||
@ -46,8 +46,7 @@ cutoff is used.
|
|||||||
</P>
|
</P>
|
||||||
<HR>
|
<HR>
|
||||||
|
|
||||||
<P><B>Mixing, shift, table, tail correction, per-atom energy/stress,
|
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||||
restart, rRESPA info</B>:
|
|
||||||
</P>
|
</P>
|
||||||
<P>For atom type pairs I,J and I != J, the A coefficient and cutoff
|
<P>For atom type pairs I,J and I != J, the A coefficient and cutoff
|
||||||
distance for this pair style can be mixed. A is an energy value mixed
|
distance for this pair style can be mixed. A is an energy value mixed
|
||||||
@ -64,11 +63,6 @@ for this pair style.
|
|||||||
tail option for adding long-range tail corrections to energy and
|
tail option for adding long-range tail corrections to energy and
|
||||||
pressure.
|
pressure.
|
||||||
</P>
|
</P>
|
||||||
<P>This pair style can calculate per-atom energy and stress, as used by
|
|
||||||
the <A HREF = "compute_epair_atom.html">compute epair/atom</A>, <A HREF = "compute_stress_atom.html">compute
|
|
||||||
stress/atom</A>, and <A HREF = "dump.html">dump custom</A>
|
|
||||||
commands.
|
|
||||||
</P>
|
|
||||||
<P>This pair style writes its information to <A HREF = "restart.html">binary restart
|
<P>This pair style writes its information to <A HREF = "restart.html">binary restart
|
||||||
files</A>, so pair_style and pair_coeff commands do not need
|
files</A>, so pair_style and pair_coeff commands do not need
|
||||||
to be specified in an input script that reads a restart file.
|
to be specified in an input script that reads a restart file.
|
||||||
|
|||||||
@ -43,8 +43,7 @@ cutoff is used.
|
|||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
[Mixing, shift, table, tail correction, per-atom energy/stress,
|
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||||
restart, rRESPA info]:
|
|
||||||
|
|
||||||
For atom type pairs I,J and I != J, the A coefficient and cutoff
|
For atom type pairs I,J and I != J, the A coefficient and cutoff
|
||||||
distance for this pair style can be mixed. A is an energy value mixed
|
distance for this pair style can be mixed. A is an energy value mixed
|
||||||
@ -61,11 +60,6 @@ This pair style does not support the "pair_modify"_pair_modify.html
|
|||||||
tail option for adding long-range tail corrections to energy and
|
tail option for adding long-range tail corrections to energy and
|
||||||
pressure.
|
pressure.
|
||||||
|
|
||||||
This pair style can calculate per-atom energy and stress, as used by
|
|
||||||
the "compute epair/atom"_compute_epair_atom.html, "compute
|
|
||||||
stress/atom"_compute_stress_atom.html, and "dump custom"_dump.html
|
|
||||||
commands.
|
|
||||||
|
|
||||||
This pair style writes its information to "binary restart
|
This pair style writes its information to "binary restart
|
||||||
files"_restart.html, so pair_style and pair_coeff commands do not need
|
files"_restart.html, so pair_style and pair_coeff commands do not need
|
||||||
to be specified in an input script that reads a restart file.
|
to be specified in an input script that reads a restart file.
|
||||||
|
|||||||
Reference in New Issue
Block a user