From 58a3ddffd5092f2c04ee642d591136431a3e12b5 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 4 Jun 2014 21:27:34 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12070 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/Section_start.html | 4 ++-- doc/Section_start.txt | 4 ++-- doc/compute_property_atom.html | 27 ++++++++++++++++++++++----- doc/compute_property_atom.txt | 25 +++++++++++++++++++++---- doc/pair_buck_long.html | 2 +- doc/pair_buck_long.txt | 2 +- doc/pair_style.html | 2 +- doc/pair_style.txt | 2 +- 8 files changed, 51 insertions(+), 17 deletions(-) diff --git a/doc/Section_start.html b/doc/Section_start.html index 74b74d214f..274223250b 100644 --- a/doc/Section_start.html +++ b/doc/Section_start.html @@ -1165,7 +1165,7 @@ mpirun -np 16 lmp_ibm -var f tmp.out -log my.log -screen none < in.alloy

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, 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.

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, 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 diff --git a/doc/Section_start.txt b/doc/Section_start.txt index 46a01d736f..52fec57ee2 100644 --- a/doc/Section_start.txt +++ b/doc/Section_start.txt @@ -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 diff --git a/doc/compute_property_atom.html b/doc/compute_property_atom.html index bbf71ff36d..0e8b883fee 100644 --- a/doc/compute_property_atom.html +++ b/doc/compute_property_atom.html @@ -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 -

      id = atom ID
+
      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
+

+
      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 per-atom properties:
       i_name = custom integer vector with name
       d_name = custom integer vector with name 
 

diff --git a/doc/compute_property_atom.txt b/doc/compute_property_atom.txt
index 0ae271ad25..1a58a26202 100644
--- a/doc/compute_property_atom.txt
+++ b/doc/compute_property_atom.txt
@@ -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
diff --git a/doc/pair_buck_long.html b/doc/pair_buck_long.html
index 2316d7d534..7c41f28ee9 100644
--- a/doc/pair_buck_long.html
+++ b/doc/pair_buck_long.html
@@ -35,7 +35,7 @@
 

 
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 
 

diff --git a/doc/pair_buck_long.txt b/doc/pair_buck_long.txt
index b8e96214c2..4555c8e351 100644
--- a/doc/pair_buck_long.txt
+++ b/doc/pair_buck_long.txt
@@ -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
 
diff --git a/doc/pair_style.html b/doc/pair_style.html
index eafbe4c59a..ed0fdee2a5 100644
--- a/doc/pair_style.html
+++ b/doc/pair_style.html
@@ -117,7 +117,7 @@ in the pair section of this page.
 
  • pair_style buck/coul/cut - Buckingham with cutoff Coulomb
 
  • pair_style buck/coul/long - Buckingham with long-range Coulombics
 
  • pair_style buck/coul/msm - Buckingham long-range MSM Coulombics
-
  • pair_style buck/long/coul/long - long-range Buckingham with long-range Coulombics
+
  • pair_style buck/long/coul/long - long-range Buckingham with long-range Coulombics
 
  • pair_style colloid - integrated colloidal potential
 
  • pair_style comb - charge-optimized many-body (COMB) potential
 
  • pair_style comb3 - charge-optimized many-body (COMB3) potential
diff --git a/doc/pair_style.txt b/doc/pair_style.txt
index 9115d34347..5cda9ef681 100644
--- a/doc/pair_style.txt
+++ b/doc/pair_style.txt
@@ -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