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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12070 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-06-04 21:27:34 +00:00
parent 1f667449d1
commit 58a3ddffd5
8 changed files with 51 additions and 17 deletions
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4
doc/Section_start.html
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@ -1165,7 +1165,7 @@ mpirun -np 16 lmp_ibm -var f tmp.out -log my.log -screen none < in.alloy
<P>Explicitly enable or disable CUDA support, as provided by the
USER-CUDA package. Even if LAMMPS is built with this package, as
described above in <A HREF = "#start_3">Section 2.3</A>, this switch must be set to
enable running with the CUDA-enhanced styles the package provides. If
enable running with the CUDA-enabled styles the package provides. If
the switch is not set (the default), LAMMPS will operate as if the
USER-CUDA package were not installed; i.e. you can run standard LAMMPS
or with the GPU package, for testing or benchmarking purposes.
@ -1205,7 +1205,7 @@ used.
<P>Explicitly enable or disable KOKKOS support, as provided by the KOKKOS
package. Even if LAMMPS is built with this package, as described
above in <A HREF = "#start_3">Section 2.3</A>, this switch must be set to enable
running with the KOKKOS-enhanced styles the package provides. If the
running with the KOKKOS-enabled styles the package provides. If the
switch is not set (the default), LAMMPS will operate as if the KOKKOS
package were not installed; i.e. you can run standard LAMMPS or with
the GPU or USER-CUDA or USER-OMP packages, for testing or benchmarking

4
doc/Section_start.txt
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@ -1159,7 +1159,7 @@ Here are the details on the options:
Explicitly enable or disable CUDA support, as provided by the
USER-CUDA package. Even if LAMMPS is built with this package, as
described above in "Section 2.3"_#start_3, this switch must be set to
enable running with the CUDA-enhanced styles the package provides. If
enable running with the CUDA-enabled styles the package provides. If
the switch is not set (the default), LAMMPS will operate as if the
USER-CUDA package were not installed; i.e. you can run standard LAMMPS
or with the GPU package, for testing or benchmarking purposes.
@ -1199,7 +1199,7 @@ used.
Explicitly enable or disable KOKKOS support, as provided by the KOKKOS
package. Even if LAMMPS is built with this package, as described
above in "Section 2.3"_#start_3, this switch must be set to enable
running with the KOKKOS-enhanced styles the package provides. If the
running with the KOKKOS-enabled styles the package provides. If the
switch is not set (the default), LAMMPS will operate as if the KOKKOS
package were not installed; i.e. you can run standard LAMMPS or with
the GPU or USER-CUDA or USER-OMP packages, for testing or benchmarking

27
doc/compute_property_atom.html
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@ -29,15 +29,17 @@
angmomx, angmomy, angmomz,
shapex,shapey, shapez,
quatw, quati, quatj, quatk, tqx, tqy, tqz,
spin, eradius, ervel, erforce
end1x, end1y, end1z, end2x, end2y, end2z,
corner1x, corner1y, corner1z,
corner2x, corner2y, corner2z,
corner3x, corner3y, corner3z,
nbonds,
spin, eradius, ervel, erforce, ervelforce,
cs, csforce, vforce, etag,
rho, drho, e, de, cv, vestx, vesty, vestz,
i_name, d_name
</PRE>
<PRE> id = atom ID
<P> id = atom ID
mol = molecule ID
type = atom type
mass = atom mass
@ -56,13 +58,28 @@
shapex,shapey,shapez = 3 diameters of aspherical particle
quatw,quati,quatj,quatk = quaternion components for aspherical or body particles
tqx,tqy,tqz = torque on finite-size particles
end12x, end12y, end12z = end points of line segment
corner123x, corner123y, corner123z = corner points of triangle
nbonds = number of bonds
</P>
<P> PERI package per-atom properties:
vfrac = ???
s0 = ???
</P>
<P> USER-EFF and USER-AWPMD package per-atom properties:
spin = electron spin
eradius = electron radius
ervel = electron radial velocity
erforce = electron radial force
end12x, end12y, end12z = end points of line segment
corner123x, corner123y, corner123z = corner points of triangle
nbonds = number of bonds
</P>
<P> USER-SPH package per-atom properties:
rho = ???
drho = ???
e = ???
de = ???
cv = ???
</P>
<PRE> <A HREF = "fix_property_atom.html">fix property/atom</A> per-atom properties:
i_name = custom integer vector with name
d_name = custom integer vector with name
</PRE>

25
doc/compute_property_atom.txt
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@ -23,12 +23,14 @@ input = one or more atom attributes :l
angmomx, angmomy, angmomz,
shapex,shapey, shapez,
quatw, quati, quatj, quatk, tqx, tqy, tqz,
spin, eradius, ervel, erforce
end1x, end1y, end1z, end2x, end2y, end2z,
corner1x, corner1y, corner1z,
corner2x, corner2y, corner2z,
corner3x, corner3y, corner3z,
nbonds,
spin, eradius, ervel, erforce, ervelforce,
cs, csforce, vforce, etag,
rho, drho, e, de, cv, vestx, vesty, vestz,
i_name, d_name :pre
id = atom ID
mol = molecule ID
@ -49,13 +51,28 @@ input = one or more atom attributes :l
shapex,shapey,shapez = 3 diameters of aspherical particle
quatw,quati,quatj,quatk = quaternion components for aspherical or body particles
tqx,tqy,tqz = torque on finite-size particles
end12x, end12y, end12z = end points of line segment
corner123x, corner123y, corner123z = corner points of triangle
nbonds = number of bonds
PERI package per-atom properties:
vfrac = ???
s0 = ???
USER-EFF and USER-AWPMD package per-atom properties:
spin = electron spin
eradius = electron radius
ervel = electron radial velocity
erforce = electron radial force
end12x, end12y, end12z = end points of line segment
corner123x, corner123y, corner123z = corner points of triangle
nbonds = number of bonds
USER-SPH package per-atom properties:
rho = ???
drho = ???
e = ???
de = ???
cv = ???
"fix property/atom"_fix_property_atom.html per-atom properties:
i_name = custom integer vector with name
d_name = custom integer vector with name :pre
:ule

2
doc/pair_buck_long.html
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@ -35,7 +35,7 @@
</P>
<PRE>pair_style buck/long/coul/long cut off 2.5
pair_style buck/long/coul/long cut long 2.5 4.0
pair_style buck/long/coul/long long long 2.5 4.0
pair_style buck/long/coul/long long long 4.0
pair_coeff * * 1 1
pair_coeff 1 1 1 3 4
</PRE>

2
doc/pair_buck_long.txt
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@ -26,7 +26,7 @@ cutoff2 = global cutoff for Coulombic (optional) (distance units) :l,ule
pair_style buck/long/coul/long cut off 2.5
pair_style buck/long/coul/long cut long 2.5 4.0
pair_style buck/long/coul/long long long 2.5 4.0
pair_style buck/long/coul/long long long 4.0
pair_coeff * * 1 1
pair_coeff 1 1 1 3 4 :pre

2
doc/pair_style.html
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@ -117,7 +117,7 @@ in the pair section of <A HREF = "Section_commands.html#cmd_5">this page</A>.
<LI><A HREF = "pair_buck.html">pair_style buck/coul/cut</A> - Buckingham with cutoff Coulomb
<LI><A HREF = "pair_buck.html">pair_style buck/coul/long</A> - Buckingham with long-range Coulombics
<LI><A HREF = "pair_buck.html">pair_style buck/coul/msm</A> - Buckingham long-range MSM Coulombics
<LI><A HREF = "pair_buck.html">pair_style buck/long/coul/long</A> - long-range Buckingham with long-range Coulombics
<LI><A HREF = "pair_buck_long.html">pair_style buck/long/coul/long</A> - long-range Buckingham with long-range Coulombics
<LI><A HREF = "pair_colloid.html">pair_style colloid</A> - integrated colloidal potential
<LI><A HREF = "pair_comb.html">pair_style comb</A> - charge-optimized many-body (COMB) potential
<LI><A HREF = "pair_comb.html">pair_style comb3</A> - charge-optimized many-body (COMB3) potential

2
doc/pair_style.txt
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@ -114,7 +114,7 @@ in the pair section of "this page"_Section_commands.html#cmd_5.
"pair_style buck/coul/cut"_pair_buck.html - Buckingham with cutoff Coulomb
"pair_style buck/coul/long"_pair_buck.html - Buckingham with long-range Coulombics
"pair_style buck/coul/msm"_pair_buck.html - Buckingham long-range MSM Coulombics
"pair_style buck/long/coul/long"_pair_buck.html - long-range Buckingham with long-range Coulombics
"pair_style buck/long/coul/long"_pair_buck_long.html - long-range Buckingham with long-range Coulombics
"pair_style colloid"_pair_colloid.html - integrated colloidal potential
"pair_style comb"_pair_comb.html - charge-optimized many-body (COMB) potential
"pair_style comb3"_pair_comb.html - charge-optimized many-body (COMB3) potential