Stan bug fixes for fix reaxc/bonds/kk

Merge pull request #268 from arielzn/born_dsf
pair styles born/coul/dsf and born/coul/dsf/cs added
2016-11-09 15:47:50 -07:00 · 2016-11-09 11:57:09 -07:00 · 2016-11-09 11:53:43 -07:00 · 2016-11-09 11:52:05 -07:00 · 2016-11-09 11:51:53 -07:00 · 2016-11-09 11:51:44 -07:00
436 changed files with 3548 additions and 1242 deletions
--- a/doc/src/Manual.txt
+++ b/doc/src/Manual.txt
@ -1,7 +1,7 @@
 <!-- HTML_ONLY -->
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="27 Oct 2016 version">
+<META NAME="docnumber" CONTENT="9 Nov 2016 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@ -21,7 +21,7 @@
 <H1></H1>

 LAMMPS Documentation :c,h3
-27 Oct 2016 version :c,h4
+9 Nov 2016 version :c,h4

 Version info: :h4

--- a/doc/src/Section_commands.txt
+++ b/doc/src/Section_commands.txt
@ -886,6 +886,8 @@ KOKKOS, o = USER-OMP, t = OPT.
 "body"_pair_body.html,
 "bop"_pair_bop.html,
 "born (go)"_pair_born.html,
+"born/coul/dsf"_pair_born.html,
+"born/coul/dsf/cs"_pair_born.html,
 "born/coul/long (go)"_pair_born.html,
 "born/coul/long/cs"_pair_born.html,
 "born/coul/msm (o)"_pair_born.html,
--- a/doc/src/Section_howto.txt
+++ b/doc/src/Section_howto.txt
@ -2729,7 +2729,7 @@ production runs and is only required during equilibration. This way one
 is consistent with literature (based on the code packages DL_POLY or
 GULP for instance).

-The mentioned energy transfer will typically lead to a a small drift
+The mentioned energy transfer will typically lead to a small drift
 in total energy over time.  This internal energy can be monitored
 using the "compute chunk/atom"_compute_chunk_atom.html and "compute
 temp/chunk"_compute_temp_chunk.html commands.  The internal kinetic
@ -2830,7 +2830,7 @@ temp/drude"_compute_temp_drude.html. This requires also to use the
 command {comm_modify vel yes}.

 Short-range damping of the induced dipole interactions can be achieved
-using Thole functions through the the "pair style
+using Thole functions through the "pair style
 thole"_pair_thole.html in "pair_style hybrid/overlay"_pair_hybrid.html
 with a Coulomb pair style. It may be useful to use {coul/long/cs} or
 similar from the CORESHELL package if the core and Drude particle come
--- a/doc/src/Section_intro.txt
+++ b/doc/src/Section_intro.txt
@ -366,11 +366,11 @@ complementary modeling tasks.
 "DL_POLY"_dlpoly
 "Tinker"_tinker :ul

-:link(charmm,http://www.scripps.edu/brooks)
-:link(amber,http://amber.scripps.edu)
+:link(charmm,http://www.charmm.org)
+:link(amber,http://ambermd.org)
 :link(namd,http://www.ks.uiuc.edu/Research/namd/)
 :link(nwchem,http://www.emsl.pnl.gov/docs/nwchem/nwchem.html)
-:link(dlpoly,http://www.cse.clrc.ac.uk/msi/software/DL_POLY)
+:link(dlpoly,http://www.ccp5.ac.uk/DL_POLY_CLASSIC)
 :link(tinker,http://dasher.wustl.edu/tinker)

 CHARMM, AMBER, NAMD, NWCHEM, and Tinker are designed primarily for
--- a/doc/src/Section_start.txt
+++ b/doc/src/Section_start.txt
@ -706,7 +706,7 @@ future changes to LAMMPS.
 User packages, such as user-atc or user-omp, have been contributed by
 users, and always begin with the user prefix.  If they are a single
 command (single file), they are typically in the user-misc package.
-Otherwise, they are a a set of files grouped together which add a
+Otherwise, they are a set of files grouped together which add a
 specific functionality to the code.

 User packages don't necessarily meet the requirements of the standard
--- a/doc/src/angle_charmm.txt
+++ b/doc/src/angle_charmm.txt
@ -74,7 +74,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]

 This angle style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the "Making
+MOLECULE package.  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.

 [Related commands:]
--- a/doc/src/angle_cosine.txt
+++ b/doc/src/angle_cosine.txt
@ -61,7 +61,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]

 This angle style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the "Making
+MOLECULE package.  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.

 [Related commands:]
--- a/doc/src/angle_cosine_delta.txt
+++ b/doc/src/angle_cosine_delta.txt
@ -66,7 +66,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]

 This angle style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the "Making
+MOLECULE package.  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.

 [Related commands:]
--- a/doc/src/angle_cosine_periodic.txt
+++ b/doc/src/angle_cosine_periodic.txt
@ -74,7 +74,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]

 This angle style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the "Making
+MOLECULE package.  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.

 [Related commands:]
--- a/doc/src/angle_cosine_squared.txt
+++ b/doc/src/angle_cosine_squared.txt
@ -66,7 +66,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]

 This angle style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the "Making
+MOLECULE package.  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.

 [Related commands:]
--- a/doc/src/angle_harmonic.txt
+++ b/doc/src/angle_harmonic.txt
@ -65,11 +65,11 @@ more instructions on how to use the accelerated styles effectively.

 :line

-[Restrictions:] none
+[Restrictions:]

 This angle style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the "Making
-LAMMPS"_Section_start.html#start_3 section for more info on packages.
+MOLECULE package.  See the "Making LAMMPS"_Section_start.html#start_3
+section for more info on packages.

 [Related commands:]

--- a/doc/src/angle_hybrid.txt
+++ b/doc/src/angle_hybrid.txt
@ -76,7 +76,7 @@ for specific angle types.
 [Restrictions:]

 This angle style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the "Making
+MOLECULE package.  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.

 Unlike other angle styles, the hybrid angle style does not store angle
--- a/doc/src/angle_table.txt
+++ b/doc/src/angle_table.txt
@ -147,7 +147,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]

 This angle style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the "Making
+MOLECULE package.  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.

 [Related commands:]
--- a/doc/src/bond_fene.txt
+++ b/doc/src/bond_fene.txt
@ -70,7 +70,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]

 This bond style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the "Making
+MOLECULE package.  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.

 You typically should specify "special_bonds fene"_special_bonds.html
--- a/doc/src/bond_fene_expand.txt
+++ b/doc/src/bond_fene_expand.txt
@ -73,7 +73,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]

 This bond style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the "Making
+MOLECULE package.  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.

 You typically should specify "special_bonds fene"_special_bonds.html
--- a/doc/src/bond_harmonic.txt
+++ b/doc/src/bond_harmonic.txt
@ -65,7 +65,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]

 This bond style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the "Making
+MOLECULE package.  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.

 [Related commands:]
--- a/doc/src/bond_hybrid.txt
+++ b/doc/src/bond_hybrid.txt
@ -59,7 +59,7 @@ bond types.
 [Restrictions:]

 This bond style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the "Making
+MOLECULE package.  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.

 Unlike other bond styles, the hybrid bond style does not store bond
--- a/doc/src/bond_morse.txt
+++ b/doc/src/bond_morse.txt
@ -64,7 +64,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]

 This bond style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the "Making
+MOLECULE package.  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.

 [Related commands:]
--- a/doc/src/bond_nonlinear.txt
+++ b/doc/src/bond_nonlinear.txt
@ -64,7 +64,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]

 This bond style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the "Making
+MOLECULE package.  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.

 [Related commands:]
--- a/doc/src/bond_quartic.txt
+++ b/doc/src/bond_quartic.txt
@ -99,7 +99,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]

 This bond style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the "Making
+MOLECULE package.  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.

 The {quartic} style requires that "special_bonds"_special_bonds.html
--- a/doc/src/bond_table.txt
+++ b/doc/src/bond_table.txt
@ -144,7 +144,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]

 This bond style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the "Making
+MOLECULE package.  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.

 [Related commands:]
--- a/doc/src/compute_centro_atom.txt
+++ b/doc/src/compute_centro_atom.txt
@ -114,7 +114,7 @@ local defects surrounding the central atom, as described above.  For
 the {axes yes} case, the vector components are also unitless, since
 they represent spatial directions.

-Here are typical centro-symmetry values, from a a nanoindentation
+Here are typical centro-symmetry values, from a nanoindentation
 simulation into gold (FCC).  These were provided by Jon Zimmerman
 (Sandia):

--- a/doc/src/compute_chunk_atom.txt
+++ b/doc/src/compute_chunk_atom.txt
@ -536,7 +536,7 @@ For the {bin/cylinder} style the details are as follows.  If {discard}
 is set to {yes}, an out-of-domain atom will have its chunk ID set to
 0.  If {discard} is set to {no}, the atom will have its chunk ID set
 to the first or last bin in both the radial and axis dimensions.  If
-{discard} is set to {mixed}, which is the default, the the radial
+{discard} is set to {mixed}, which is the default, the radial
 dimension is treated the same as for {discard} = no.  But for the axis
 dimensinon, it will only have its chunk ID set to the first or last
 bin if bins extend to the simulation box boundary in the axis
--- a/doc/src/compute_stress_atom.txt
+++ b/doc/src/compute_stress_atom.txt
@ -60,7 +60,7 @@ produced by a small set of atoms (e.g. 4 atoms in a dihedral or 3
 atoms in a Tersoff 3-body interaction) is assigned in equal portions
 to each atom in the set.  E.g. 1/4 of the dihedral virial to each of
 the 4 atoms, or 1/3 of the fix virial due to SHAKE constraints applied
-to atoms in a a water molecule via the "fix shake"_fix_shake.html
+to atoms in a water molecule via the "fix shake"_fix_shake.html
 command.

 If no extra keywords are listed, all of the terms in this formula are
--- a/doc/src/compute_temp_profile.txt
+++ b/doc/src/compute_temp_profile.txt
@ -69,8 +69,8 @@ velocity for each atom.  Note that if there is only one atom in the
 bin, its thermal velocity will thus be 0.0.

 After the spatially-averaged velocity field has been subtracted from
-each atom, the temperature is calculated by the formula KE = (dim/2 N
- dim*Nx*Ny*Nz) k T, where KE = total kinetic energy of the group of
+each atom, the temperature is calculated by the formula KE = (dim*N
+- dim*Nx*Ny*Nz) k T/2, where KE = total kinetic energy of the group of
 atoms (sum of 1/2 m v^2), dim = 2 or 3 = dimensionality of the
 simulation, N = number of atoms in the group, k = Boltzmann constant,
 and T = temperature.  The dim*Nx*Ny*Nz term are degrees of freedom
--- a/doc/src/dihedral_charmm.txt
+++ b/doc/src/dihedral_charmm.txt
@ -109,7 +109,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]

 This dihedral style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the "Making
+MOLECULE package.  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.

 [Related commands:]
--- a/doc/src/dihedral_harmonic.txt
+++ b/doc/src/dihedral_harmonic.txt
@ -76,7 +76,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]

 This dihedral style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the "Making
+MOLECULE package.  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.

 [Related commands:]
--- a/doc/src/dihedral_helix.txt
+++ b/doc/src/dihedral_helix.txt
@ -69,7 +69,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]

 This dihedral style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the "Making
+MOLECULE package.  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.

 [Related commands:]
--- a/doc/src/dihedral_hybrid.txt
+++ b/doc/src/dihedral_hybrid.txt
@ -77,7 +77,7 @@ for specific dihedral types.
 [Restrictions:]

 This dihedral style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the "Making
+MOLECULE package.  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.

 Unlike other dihedral styles, the hybrid dihedral style does not store
--- a/doc/src/dihedral_multi_harmonic.txt
+++ b/doc/src/dihedral_multi_harmonic.txt
@ -63,7 +63,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]

 This dihedral style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the "Making
+MOLECULE package.  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.

 [Related commands:]
--- a/doc/src/dihedral_opls.txt
+++ b/doc/src/dihedral_opls.txt
@ -71,7 +71,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]

 This dihedral style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the "Making
+MOLECULE package.  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.

 [Related commands:]
--- a/doc/src/dihedral_table.txt
+++ b/doc/src/dihedral_table.txt
@ -154,7 +154,7 @@ radians instead of degrees.  (Note: This changes the way the forces
 are scaled in the 4th column of the data file.)

 The optional "CHECKU" keyword is followed by a filename.  This allows
-the user to save all of the the {Ntable} different entries in the
+the user to save all of the {Ntable} different entries in the
 interpolated energy table to a file to make sure that the interpolated
 function agrees with the user's expectations.  (Note: You can
 temporarily increase the {Ntable} parameter to a high value for this
--- a/doc/src/dump_modify.txt
+++ b/doc/src/dump_modify.txt
@ -165,7 +165,7 @@ extra buffering.

 :line

-The {element} keyword applies only to the the dump {cfg}, {xyz}, and
+The {element} keyword applies only to the dump {cfg}, {xyz}, and
 {image} styles.  It associates element names (e.g. H, C, Fe) with
 LAMMPS atom types.  See the list of element names at the bottom of
 this page.
@ -574,7 +574,7 @@ e.g. its x-component of velocity if the atom-attribute "vx" was
 specified.

 The basic idea of a color map is that the atom-attribute will be
-within a range of values, and that range is associated with a a series
+within a range of values, and that range is associated with a series
 of colors (e.g. red, blue, green).  An atom's specific value (vx =
 -3.2) can then mapped to the series of colors (e.g. halfway between
 red and blue), and a specific color is determined via an interpolation
--- a/doc/src/fix_cmap.txt
+++ b/doc/src/fix_cmap.txt
@ -113,7 +113,7 @@ quantity being minimized), you MUST enable the
 [Restrictions:]

 This fix can only be used if LAMMPS was built with the MOLECULE
-package (which it is by default).  See the "Making
+package.  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.

 [Related commands:]
--- a/doc/src/fix_deform.txt
+++ b/doc/src/fix_deform.txt
@ -150,7 +150,7 @@ initial box length is 100 Angstroms, and V is 10 Angstroms/psec, then
 after 10 psec, the box length will have doubled.  After 20 psec, it
 will have tripled.

-The {erate} style changes a dimension of the the box at a "constant
+The {erate} style changes a dimension of the box at a "constant
 engineering strain rate".  The units of the specified strain rate are
 1/time.  See the "units"_units.html command for the time units
 associated with different choices of simulation units,
--- a/doc/src/fix_langevin.txt
+++ b/doc/src/fix_langevin.txt
@ -237,7 +237,7 @@ described in the papers cited below, the purpose of this method is to
 enable longer timesteps to be used (up to the numerical stability
 limit of the integrator), while still producing the correct Boltzmann
 distribution of atom positions.  It is implemented within LAMMPS, by
-changing how the the random force is applied so that it is composed of
+changing how the random force is applied so that it is composed of
 the average of two random forces representing half-contributions from
 the previous and current time intervals.

--- a/doc/src/fix_lb_fluid.txt
+++ b/doc/src/fix_lb_fluid.txt
@ -233,7 +233,7 @@ present, the speed of sound squared is set equal to (1/3)*(dx/dt)^2.
 Setting a0 > (dx/dt)^2 is not allowed, as this may lead to
 instabilities.

-If the {noise} keyword is used, followed by a a positive temperature
+If the {noise} keyword is used, followed by a positive temperature
 value, and a positive integer random number seed, a thermal
 lattice-Boltzmann algorithm is used.  If {LBtype} is set equal to 1
 (i.e. the standard LB integrator is chosen), the thermal LB algorithm
--- a/doc/src/fix_reax_bonds.txt
+++ b/doc/src/fix_reax_bonds.txt
@ -8,6 +8,7 @@

 fix reax/bonds command :h3
 fix reax/c/bonds command :h3
+fix reax/c/bonds/kk command :h3

 [Syntax:]

@ -47,6 +48,31 @@ commands"_Section_howto.html#howto_15.  No parameter of this fix can
 be used with the {start/stop} keywords of the "run"_run.html command.
 This fix is not invoked during "energy minimization"_minimize.html.

+:line
+
+Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
+functionally the same as the corresponding style without the suffix.
+They have been optimized to run faster, depending on your available
+hardware, as discussed in "Section_accelerate"_Section_accelerate.html
+of the manual.  The accelerated styles take the same arguments and
+should produce the same results, except for round-off and precision
+issues.
+
+These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
+USER-OMP and OPT packages, respectively.  They are only enabled if
+LAMMPS was built with those packages.  See the "Making
+LAMMPS"_Section_start.html#start_3 section for more info.
+
+You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the "-suffix command-line
+switch"_Section_start.html#start_7 when you invoke LAMMPS, or you can
+use the "suffix"_suffix.html command in your input script.
+
+See "Section_accelerate"_Section_accelerate.html of the manual for
+more instructions on how to use the accelerated styles effectively.
+
+:line
+
 [Restrictions:]

 The fix reax/bonds command requires that the "pair_style
--- a/doc/src/fix_reaxc_species.txt
+++ b/doc/src/fix_reaxc_species.txt
@ -7,6 +7,7 @@
 :line

 fix reax/c/species command :h3
+fix reax/c/species/kk command :h3

 [Syntax:]

@ -129,6 +130,31 @@ No parameter of this fix can be used with the {start/stop} keywords of
 the "run"_run.html command.  This fix is not invoked during "energy
 minimization"_minimize.html.

+:line
+
+Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
+functionally the same as the corresponding style without the suffix.
+They have been optimized to run faster, depending on your available
+hardware, as discussed in "Section_accelerate"_Section_accelerate.html
+of the manual.  The accelerated styles take the same arguments and
+should produce the same results, except for round-off and precision
+issues.
+
+These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
+USER-OMP and OPT packages, respectively.  They are only enabled if
+LAMMPS was built with those packages.  See the "Making
+LAMMPS"_Section_start.html#start_3 section for more info.
+
+You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the "-suffix command-line
+switch"_Section_start.html#start_7 when you invoke LAMMPS, or you can
+use the "suffix"_suffix.html command in your input script.
+
+See "Section_accelerate"_Section_accelerate.html of the manual for
+more instructions on how to use the accelerated styles effectively.
+
+:line
+
 [Restrictions:]

 The fix species currently only works with
--- a/doc/src/fix_rx.txt
+++ b/doc/src/fix_rx.txt
@ -87,7 +87,7 @@ end of each run. A positive value N means that the diagnostics are reported once
 per N time-steps.

 The diagnostics report the average # of integrator steps and RHS function evaluations
-and run-time per ODE as well as the the average/RMS/min/max per process. If the
+and run-time per ODE as well as the average/RMS/min/max per process. If the
 reporting frequency is 1, the RMS/min/max per ODE are also reported. The per ODE
 statistics can be used to adjust the tolerance and min/max step parameters. The
 statistics per MPI process can be useful to examine any load imbalance caused by the
--- a/doc/src/fix_smd_adjust_dt.txt
+++ b/doc/src/fix_smd_adjust_dt.txt
@ -28,7 +28,7 @@ fix 1 all smd/adjust_dt 0.1 :pre
 The fix calculates a new stable time increment for use with the SMD time integrators.

 The stable time increment is based on multiple conditions. For the SPH pair styles, a
-CFL criterion (Courant, Friedrichs & Lewy, 1928) is evaluated, which determines the the speed of
+CFL criterion (Courant, Friedrichs & Lewy, 1928) is evaluated, which determines the speed of
 sound cannot propagate further than a typical spacing between particles within a single time step to ensure
 no information is lost. For the contact pair styles, a linear analysis of the pair potential determines a
 stable maximum time step.
--- a/doc/src/fix_srd.txt
+++ b/doc/src/fix_srd.txt
@ -101,7 +101,7 @@ particles move in the normal way via a time integration "fix"_fix.html
 with a short timestep dt.  SRD particles advect with a large timestep
 dt_SRD >= dt.

-If the {lamda} keyword is not specified, the the SRD temperature
+If the {lamda} keyword is not specified, the SRD temperature
 {Tsrd} is used in the above formula to compute lamda.  If the {lamda}
 keyword is specified, then the {Tsrd} setting is ignored and the above
 equation is used to compute the SRD temperature.
--- a/doc/src/fix_ttm.txt
+++ b/doc/src/fix_ttm.txt
@ -107,7 +107,7 @@ specified as parameters to the fix.  The other quantities are derived.
 The form of the heat diffusion equation used here is almost the same
 as that in equation 6 of "(Duffy)"_#Duffy, with the exception that the
 electronic density is explicitly reprensented, rather than being part
-of the the specific heat parameter.
+of the specific heat parameter.

 Currently, fix ttm assumes that none of the user-supplied parameters
 will vary with temperature. Note that "(Duffy)"_#Duffy used a tanh()
--- a/doc/src/improper_cvff.txt
+++ b/doc/src/improper_cvff.txt
@ -77,7 +77,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]

 This improper style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the "Making
+MOLECULE package.  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.

 [Related commands:]
--- a/doc/src/improper_harmonic.txt
+++ b/doc/src/improper_harmonic.txt
@ -81,7 +81,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]

 This improper style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the "Making
+MOLECULE package.  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.

 [Related commands:]
--- a/doc/src/improper_hybrid.txt
+++ b/doc/src/improper_hybrid.txt
@ -55,7 +55,7 @@ types.
 [Restrictions:]

 This improper style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the "Making
+MOLECULE package.  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.

 Unlike other improper styles, the hybrid improper style does not store
--- a/doc/src/improper_style.txt
+++ b/doc/src/improper_style.txt
@ -27,7 +27,7 @@ between quadruplets of atoms, which remain in force for the duration
 of the simulation.  The list of improper quadruplets is read in by a
 "read_data"_read_data.html or "read_restart"_read_restart.html command
 from a data or restart file.  Note that the ordering of the 4 atoms in
-an improper quadruplet determines the the definition of the improper
+an improper quadruplet determines the definition of the improper
 angle used in the formula for each style.  See the doc pages of
 individual styles for details.

--- a/doc/src/improper_umbrella.txt
+++ b/doc/src/improper_umbrella.txt
@ -74,7 +74,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]

 This improper style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the "Making
+MOLECULE package.  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.

 [Related commands:]
--- a/doc/src/neb.txt
+++ b/doc/src/neb.txt
@ -284,7 +284,7 @@ ID2 x2 y2 z2
 ...
 IDN xN yN zN :pre

-The fields are the the atom ID, followed by the x,y,z coordinates.
+The fields are the atom ID, followed by the x,y,z coordinates.
 The lines can be listed in any order.  Additional trailing information
 on the line is OK, such as a comment.

--- a/doc/src/next.txt
+++ b/doc/src/next.txt
@ -44,7 +44,7 @@ one value from their respective list of values.  A {file}-style
 variable reads the next line from its associated file.  An
 {atomfile}-style variable reads the next set of lines (one per atom)
 from its associated file.  {String-} or {atom}- or {equal}- or
-{world}-style variables cannot be used with the the next command,
+{world}-style variables cannot be used with the next command,
 since they only store a single value.

 When any of the variables in the next command has no more values, a
--- a/doc/src/pair_adp.txt
+++ b/doc/src/pair_adp.txt
@ -168,7 +168,7 @@ This pair style can only be used via the {pair} keyword of the
 [Restrictions:]

 This pair style is part of the MANYBODY package.  It is only enabled
-if LAMMPS was built with that package (which it is by default).
+if LAMMPS was built with that package.

 [Related commands:]

--- a/doc/src/pair_airebo.txt
+++ b/doc/src/pair_airebo.txt
@ -203,9 +203,8 @@ These pair styles can only be used via the {pair} keyword of the
 [Restrictions:]

 These pair styles are part of the MANYBODY package.  They are only
-enabled if LAMMPS was built with that package (which it is by
-default).  See the "Making LAMMPS"_Section_start.html#start_3 section
-for more info.
+enabled if LAMMPS was built with that package.  See the
+"Making LAMMPS"_Section_start.html#start_3 section for more info.

 These pair potentials require the "newton"_newton.html setting to be
 "on" for pair interactions.
--- a/doc/src/pair_bop.txt
+++ b/doc/src/pair_bop.txt
@ -382,7 +382,7 @@ This pair style can only be used via the {pair} keyword of the
 [Restrictions:]

 These pair styles are part of the MANYBODY package.  They are only
-enabled if LAMMPS was built with that package (which it is by default).
+enabled if LAMMPS was built with that package.
 See the "Making LAMMPS"_Section_start.html#start_3 section for more
 info.

--- a/doc/src/pair_born.txt
+++ b/doc/src/pair_born.txt
@ -19,6 +19,8 @@ pair_style born/coul/msm/omp command :h3
 pair_style born/coul/wolf command :h3
 pair_style born/coul/wolf/gpu command :h3
 pair_style born/coul/wolf/omp command :h3
+pair_style born/coul/dsf command :h3
+pair_style born/coul/dsf/cs command :h3

 [Syntax:]

@ -37,7 +39,11 @@ args = list of arguments for a particular style :ul
  {born/coul/wolf} args = alpha cutoff (cutoff2)
    alpha = damping parameter (inverse distance units)
    cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units) :pre
+    cutoff2 = global cutoff for Coulombic (optional) (distance units)
+  {born/coul/dsf} or {born/coul/dsf/cs} args = alpha cutoff (cutoff2)
+    alpha = damping parameter (inverse distance units)
+    cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
+    cutoff2 = global cutoff for Coulombic (distance units) :pre

 [Examples:]

@ -62,6 +68,10 @@ pair_style born/coul/wolf 0.25 10.0 9.0
 pair_coeff * * 6.08 0.317 2.340 24.18 11.51
 pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51 :pre

+pair_style born/coul/dsf 0.1 10.0 12.0
+pair_coeff * *   0.0 1.00 0.00 0.00 0.00
+pair_coeff 1 1 480.0 0.25 0.00 1.05 0.50 :pre
+
 [Description:]

 The {born} style computes the Born-Mayer-Huggins or Tosi/Fumi
@ -90,10 +100,14 @@ term.
 The {born/coul/wolf} style adds a Coulombic term as described for the
 Wolf potential in the "coul/wolf"_pair_coul.html pair style.

+The {born/coul/dsf} style computes the Coulomb contribution with the
+damped shifted force model as in the "coul/dsf"_pair_coul.html style.
+
 Style {born/coul/long/cs} is identical to {born/coul/long} except that
 a term is added for the "core/shell model"_Section_howto.html#howto_25
 to allow charges on core and shell particles to be separated by r =
-0.0.
+0.0. The same correction is introduced for {born/coul/dsf/cs} style
+which is identical to {born/coul/dsf}.

 Note that these potentials are related to the "Buckingham
 potential"_pair_buck.html.
@ -116,9 +130,10 @@ The second coefficient, rho, must be greater than zero.
 The last coefficient is optional.  If not specified, the global A,C,D
 cutoff specified in the pair_style command is used.

-For {born/coul/long} and {born/coul/wolf} no Coulombic cutoff can be
-specified for an individual I,J type pair.  All type pairs use the
-same global Coulombic cutoff specified in the pair_style command.
+For {born/coul/long}, {born/coul/wolf} and {born/coul/dsf} no
+Coulombic cutoff can be specified for an individual I,J type pair.
+All type pairs use the same global Coulombic cutoff specified in the
+pair_style command.

 :line

@ -174,9 +189,8 @@ respa"_run_style.html command.  They do not support the {inner},
 [Restrictions:]

 The {born/coul/long} style is part of the KSPACE package.  It is only
-enabled if LAMMPS was built with that package (which it is by
-default).  See the "Making LAMMPS"_Section_start.html#start_3 section
-for more info.
+enabled if LAMMPS was built with that package.  See the
+"Making LAMMPS"_Section_start.html#start_3 section for more info.

 [Related commands:]

--- a/doc/src/pair_buck.txt
+++ b/doc/src/pair_buck.txt
@ -186,9 +186,8 @@ respa"_run_style.html command.  They do not support the {inner},

 The {buck/coul/long} style is part of the KSPACE package.  The
 {buck/coul/long/cs} style is part of the CORESHELL package.  They are
-only enabled if LAMMPS was built with that package (which it is by
-default).  See the "Making LAMMPS"_Section_start.html#start_3 section
-for more info.
+only enabled if LAMMPS was built with that package.  See the
+"Making LAMMPS"_Section_start.html#start_3 section for more info.

 [Related commands:]

--- a/doc/src/pair_comb.txt
+++ b/doc/src/pair_comb.txt
@ -156,7 +156,7 @@ These pair styles can only be used via the {pair} keyword of the
 [Restrictions:]

 These pair styles are part of the MANYBODY package.  It is only enabled
-if LAMMPS was built with that package (which it is by default).  See
+if LAMMPS was built with that package.  See
 the "Making LAMMPS"_Section_start.html#start_3 section for more info.

 These pair styles requires the "newton"_newton.html setting to be "on"
--- a/doc/src/pair_coul.txt
+++ b/doc/src/pair_coul.txt
@ -313,9 +313,8 @@ This pair style can only be used via the {pair} keyword of the

 The {coul/long}, {coul/msm} and {tip4p/long} styles are part of the
 KSPACE package.  The {coul/long/cs} style is part of the CORESHELL
-package.  They are only enabled if LAMMPS was built with that package
-(which it is by default).  See the "Making
-LAMMPS"_Section_start.html#start_3 section for more info.
+package.  They are only enabled if LAMMPS was built with that package.
+See the "Making LAMMPS"_Section_start.html#start_3 section for more info.

 [Related commands:]

--- a/doc/src/pair_cs.txt
+++ b/doc/src/pair_cs.txt
@ -8,19 +8,24 @@

 pair_style born/coul/long/cs command :h3
 pair_style buck/coul/long/cs command :h3
+pair_style born/coul/dsf/cs command :h3

 [Syntax:]

 pair_style style args :pre

-style = {born/coul/long/cs} or {buck/coul/long/cs}
+style = {born/coul/long/cs} or {buck/coul/long/cs} or {born/coul/dsf/cs}
 args = list of arguments for a particular style :ul
  {born/coul/long/cs} args = cutoff (cutoff2)
    cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
    cutoff2 = global cutoff for Coulombic (optional) (distance units)
  {buck/coul/long/cs} args = cutoff (cutoff2)
    cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units) :pre
+    cutoff2 = global cutoff for Coulombic (optional) (distance units)
+  {born/coul/dsf/cs} args = alpha cutoff (cutoff2)
+    alpha = damping parameter (inverse distance units)
+    cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
+    cutoff2 = global cutoff for Coulombic (distance units) :pre

 [Examples:]

@ -32,6 +37,10 @@ pair_style buck/coul/long/cs 10.0 8.0
 pair_coeff * * 100.0 1.5 200.0
 pair_coeff 1 1 100.0 1.5 200.0 9.0 :pre

+pair_style born/coul/dsf/cs 0.1 10.0 12.0
+pair_coeff * *   0.0 1.00 0.00 0.00 0.00
+pair_coeff 1 1 480.0 0.25 0.00 1.05 0.50 :pre
+
 [Description:]

 These pair styles are designed to be used with the adiabatic
@ -39,7 +48,7 @@ core/shell model of "(Mitchell and Finchham)"_#MitchellFinchham.  See
 "Section 6.25"_Section_howto.html#howto_25 of the manual for an
 overview of the model as implemented in LAMMPS.

-These pair styles are identical to the "pair_style
+The styles with a {coul/long} term are identical to the "pair_style
 born/coul/long"_pair_born.html and "pair_style
 buck/coul/long"_pair_buck.html styles, except they correctly treat the
 special case where the distance between two charged core and shell
@ -63,6 +72,14 @@ where C is an energy-conversion constant, Qi and Qj are the charges on
 the core and shell, epsilon is the dielectric constant and r_min is the
 minimal distance.

+The pair style {born/coul/dsf/cs} is identical to the
+"pair_style born/coul/dsf"_pair_born.html style, which uses the
+the damped shifted force model as in "coul/dsf"_pair_coul.html
+to compute the Coulomb contribution. This approach does not require
+a long-range solver, thus the only correction is the addition of a
+minimal distance to avoid the possible r = 0.0 case for a
+core/shell pair.
+
 [Restrictions:]

 These pair styles are part of the CORESHELL package.  They are only
--- a/doc/src/pair_eam.txt
+++ b/doc/src/pair_eam.txt
@ -412,9 +412,8 @@ The eam pair styles can only be used via the {pair} keyword of the
 [Restrictions:]

 All of these styles except the {eam/cd} style are part of the MANYBODY
-package.  They are only enabled if LAMMPS was built with that package
-(which it is by default).  See the "Making
-LAMMPS"_Section_start.html#start_3 section for more info.
+package.  They are only enabled if LAMMPS was built with that package.
+See the "Making LAMMPS"_Section_start.html#start_3 section for more info.

 The {eam/cd} style is part of the USER-MISC package and also requires
 the MANYBODY package.  It is only enabled if LAMMPS was built with
--- a/doc/src/pair_eim.txt
+++ b/doc/src/pair_eim.txt
@ -159,7 +159,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]

 This style is part of the MANYBODY package.  It is only enabled if
-LAMMPS was built with that package (which it is by default).
+LAMMPS was built with that package.

 [Related commands:]

--- a/doc/src/pair_lcbop.txt
+++ b/doc/src/pair_lcbop.txt
@ -72,7 +72,7 @@ This pair style can only be used via the {pair} keyword of the
 [Restrictions:]

 This pair styles is part of the MANYBODY package.  It is only enabled
-if LAMMPS was built with that package (which it is by default).  See
+if LAMMPS was built with that package.  See
 the "Making LAMMPS"_Section_start.html#start_3 section for more info.

 This pair potential requires the "newton"_newton.html setting to be
--- a/doc/src/pair_nb3b_harmonic.txt
+++ b/doc/src/pair_nb3b_harmonic.txt
@ -113,7 +113,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]

 This pair style can only be used if LAMMPS was built with the MANYBODY
-package (which it is by default).  See the "Making
+package.  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.

 [Related commands:]
--- a/doc/src/pair_polymorphic.txt
+++ b/doc/src/pair_polymorphic.txt
@ -191,7 +191,7 @@ input script. If using read_data, atomic masses must be defined in the
 atomic structure data file.

 This pair style is part of the MANYBODY package. It is only enabled if
-LAMMPS was built with that package (which it is by default). See the
+LAMMPS was built with that package. See the
 "Making LAMMPS"_Section_start.html#start_3 section for more info.

 This pair potential requires the "newtion"_newton.html setting to be
--- a/doc/src/pair_snap.txt
+++ b/doc/src/pair_snap.txt
@ -15,7 +15,7 @@ pair_style snap :pre
 [Examples:]

 pair_style snap
-pair_coeff * * snap InP.snapcoeff In P InP.snapparam In In P P :pre
+pair_coeff * * InP.snapcoeff In P InP.snapparam In In P P :pre

 [Description:]

@ -27,9 +27,9 @@ it uses bispectrum components
 to characterize the local neighborhood of each atom
 in a very general way. The mathematical definition of the
 bispectrum calculation used by SNAP is identical
-to that used of "compute sna/atom"_compute_sna_atom.html.
+to that used by "compute sna/atom"_compute_sna_atom.html.
 In SNAP, the total energy is decomposed into a sum over
-atom energies. The energy of atom {i} is
+atom energies. The energy of atom {i } is
 expressed as a weighted sum over bispectrum components.

 :c,image(Eqs/pair_snap.jpg)
@ -183,8 +183,7 @@ LAMMPS"_Section_start.html#start_3 section for more info.
 :line

 :link(Thompson2014)
-[(Thompson)] Thompson, Swiler, Trott, Foiles, Tucker, under review, preprint
-available at "arXiv:1409.3880"_http://arxiv.org/abs/1409.3880
+[(Thompson)] Thompson, Swiler, Trott, Foiles, Tucker, J Comp Phys, 285, 316 (2015).

 :link(Bartok2010)
 [(Bartok2010)] Bartok, Payne, Risi, Csanyi, Phys Rev Lett, 104, 136403 (2010).
--- a/doc/src/pair_srp.txt
+++ b/doc/src/pair_srp.txt
@ -99,7 +99,7 @@ The optional {exclude} keyword determines if forces are computed
 between first neighbor (directly connected) bonds.  For a setting of
 {no}, first neighbor forces are computed; for {yes} they are not
 computed. A setting of {no} cannot be used with the {min} option for
-distance calculation because the the minimum distance between directly
+distance calculation because the minimum distance between directly
 connected bonds is zero.

 Pair style {srp} turns off normalization of thermodynamic properties
--- a/doc/src/pair_sw.txt
+++ b/doc/src/pair_sw.txt
@ -192,7 +192,7 @@ This pair style can only be used via the {pair} keyword of the
 [Restrictions:]

 This pair style is part of the MANYBODY package.  It is only enabled
-if LAMMPS was built with that package (which it is by default).  See
+if LAMMPS was built with that package.  See
 the "Making LAMMPS"_Section_start.html#start_3 section for more info.

 This pair style requires the "newton"_newton.html setting to be "on"
--- a/doc/src/pair_tersoff.txt
+++ b/doc/src/pair_tersoff.txt
@ -222,7 +222,7 @@ This pair style can only be used via the {pair} keyword of the
 [Restrictions:]

 This pair style is part of the MANYBODY package.  It is only enabled
-if LAMMPS was built with that package (which it is by default).  See
+if LAMMPS was built with that package.  See
 the "Making LAMMPS"_Section_start.html#start_3 section for more info.

 This pair style requires the "newton"_newton.html setting to be "on"
--- a/doc/src/pair_tersoff_mod.txt
+++ b/doc/src/pair_tersoff_mod.txt
@ -156,7 +156,7 @@ This pair style can only be used via the {pair} keyword of the
 [Restrictions:]

 This pair style is part of the MANYBODY package.  It is only enabled
-if LAMMPS was built with that package (which it is by default).  See
+if LAMMPS was built with that package.  See
 the "Making LAMMPS"_Section_start.html#start_3 section for more info.

 This pair style requires the "newton"_newton.html setting to be "on"
--- a/doc/src/pair_tersoff_zbl.txt
+++ b/doc/src/pair_tersoff_zbl.txt
@ -232,7 +232,7 @@ This pair style can only be used via the {pair} keyword of the
 [Restrictions:]

 This pair style is part of the MANYBODY package.  It is only enabled
-if LAMMPS was built with that package (which it is by default).  See
+if LAMMPS was built with that package.  See
 the "Making LAMMPS"_Section_start.html#start_3 section for more info.

 This pair style requires the "newton"_newton.html setting to be "on"
--- a/doc/src/pair_vashishta.txt
+++ b/doc/src/pair_vashishta.txt
@ -212,9 +212,8 @@ This pair style can only be used via the {pair} keyword of the
 [Restrictions:]

 These pair style are part of the MANYBODY package.  They is only
-enabled if LAMMPS was built with that package (which it is by
-default).  See the "Making LAMMPS"_Section_start.html#start_3 section
-for more info.
+enabled if LAMMPS was built with that package.  See the
+"Making LAMMPS"_Section_start.html#start_3 section for more info.

 These pair styles requires the "newton"_newton.html setting to be "on"
 for pair interactions.
--- a/doc/src/prd.txt
+++ b/doc/src/prd.txt
@ -214,7 +214,7 @@ when a correlated event occurs during the third stage of the loop
 listed above, i.e. when only one replica is running dynamics.

 When more than one replica detects an event at the end of the same
-event check (every {t_event} steps) during the the second stage, then
+event check (every {t_event} steps) during the second stage, then
 one of them is chosen at random.  The number of coincident events is
 the number of replicas that detected an event.  Normally, this value
 should be 1.  If it is often greater than 1, then either the number of
@ -241,7 +241,7 @@ time was spent in each stage (dephasing, dynamics, quenching, etc).

 Any "dump files"_dump.html defined in the input script, will be
 written to during a PRD run at timesteps corresponding to both
-uncorrelated and correlated events.  This means the the requested dump
+uncorrelated and correlated events.  This means the requested dump
 frequency in the "dump"_dump.html command is ignored.  There will be
 one dump file (per dump command) created for all partitions.

--- a/doc/src/python.txt
+++ b/doc/src/python.txt
@ -188,7 +188,7 @@ is assumed to have been previously loaded by another python command.

 Note that the Python code that is loaded and run must contain a
 function with the specified {func} name.  To operate properly when
-later invoked, the the function code must match the {input} and
+later invoked, the function code must match the {input} and
 {return} and {format} keywords specified by the python command.
 Otherwise Python will generate an error.

--- a/doc/src/read_dump.txt
+++ b/doc/src/read_dump.txt
@ -185,7 +185,7 @@ For dump files in {xyz} format, only the {x}, {y}, and {z} fields are
 supported.  The dump file does not store atom IDs, so these are
 assigned consecutively to the atoms as they appear in the dump file,
 starting from 1.  Thus you should insure that order of atoms is
-consistent from snapshot to snapshot in the the XYZ dump file.  See
+consistent from snapshot to snapshot in the XYZ dump file.  See
 the "dump_modify sort"_dump_modify.html command if the XYZ dump file
 was written by LAMMPS.

@ -195,7 +195,7 @@ velocities, or their respective plugins may not support reading of
 velocities.  The molfile dump files do not store atom IDs, so these
 are assigned consecutively to the atoms as they appear in the dump
 file, starting from 1.  Thus you should insure that order of atoms are
-consistent from snapshot to snapshot in the the molfile dump file.
+consistent from snapshot to snapshot in the molfile dump file.
 See the "dump_modify sort"_dump_modify.html command if the dump file
 was written by LAMMPS.

--- a/doc/src/suffix.txt
+++ b/doc/src/suffix.txt
@ -94,6 +94,13 @@ Of course this is also possible by not using any suffix commands, and
 explictly appending or not appending the suffix to the relevant
 commands in your input script.

+NOTE: The default "run_style"_run_style.html verlet is invoked prior to
+reading the input script and is therefore not affected by a suffix command
+in the input script. The KOKKOS package requires "run_style verlet/kk",
+so when using the KOKKOS package it is necessary to either use the command
+line "-sf kk" command or add an explicit "run_style verlet" command to the
+input script.
+
 [Restrictions:] none

 [Related commands:]
--- a/doc/src/tad.txt
+++ b/doc/src/tad.txt
@ -231,7 +231,7 @@ time was spent in each stage (NEB, dynamics, quenching, etc).

 Any "dump files"_dump.html defined in the input script will be written
 to during a TAD run at timesteps when an event is executed.  This
-means the the requested dump frequency in the "dump"_dump.html command
+means the requested dump frequency in the "dump"_dump.html command
 is ignored.  There will be one dump file (per dump command) created
 for all partitions.  The atom coordinates of the dump snapshot are
 those of the minimum energy configuration resulting from quenching
--- a/doc/src/tutorial_drude.txt
+++ b/doc/src/tutorial_drude.txt
@ -33,7 +33,7 @@ created by the surrounding particles.  Drude oscillators represent
 these dipoles by two fixed charges: the core (DC) and the Drude
 particle (DP) bound by a harmonic potential. The Drude particle can be
 thought of as the electron cloud whose center can be displaced from
-the position of the the corresponding nucleus.
+the position of the corresponding nucleus.

 The sum of the masses of a core-Drude pair should be the mass of the
 initial (unsplit) atom, \(m_C + m_D = m\).  The sum of their charges
--- a/examples/coreshell/in.coreshell.dsf
+++ b/examples/coreshell/in.coreshell.dsf
@ -0,0 +1,71 @@
+# Testsystem for core-shell model compared to Mitchel and Finchham
+# Hendrik Heenen, June 2014
+
+# ------------------------ INITIALIZATION ----------------------------
+
+units 		metal
+dimension	3
+boundary	p	p	p
+atom_style	full
+
+# ----------------------- ATOM DEFINITION ----------------------------
+
+fix csinfo all property/atom i_CSID
+read_data data.coreshell fix csinfo NULL CS-Info
+
+group cores type 1 2
+group shells type 3 4
+
+neighbor 2.0 bin
+comm_modify vel yes
+
+# ------------------------ FORCE FIELDS ------------------------------
+
+pair_style   born/coul/dsf/cs 0.1 20.0 20.0    # A, rho, sigma=0, C, D 
+pair_coeff   * *      0.0 1.000   0.00  0.00   0.00
+pair_coeff   3 3    487.0 0.23768 0.00  1.05   0.50 #Na-Na
+pair_coeff   3 4 145134.0 0.23768 0.00  6.99   8.70 #Na-Cl
+pair_coeff   4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl
+
+bond_style harmonic
+bond_coeff 1 63.014 0.0
+bond_coeff 2 25.724 0.0
+
+# ------------------------ Equilibration Run -------------------------------
+
+reset_timestep 0
+
+thermo 50
+thermo_style custom step etotal pe ke temp press &
+             epair evdwl ecoul elong ebond fnorm fmax vol
+
+compute CSequ all temp/cs cores shells 
+
+# output via chunk method
+
+#compute prop all property/atom i_CSID
+#compute cs_chunk all chunk/atom c_prop
+#compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0
+#fix ave_chunk all ave/time 100 1 100 c_cstherm file chunk.dump mode vector 
+
+thermo_modify temp CSequ
+
+# velocity bias option
+
+velocity all create 1427 134 dist gaussian mom yes rot no bias yes temp CSequ
+velocity all scale 1427 temp CSequ
+
+fix thermoberendsen all temp/berendsen 1427 1427 0.4
+fix nve all nve
+fix_modify thermoberendsen temp CSequ
+
+# 2 fmsec timestep
+
+timestep 0.002
+run 500
+
+unfix thermoberendsen
+
+# ------------------------ Dynamic Run -------------------------------
+
+run 1000
--- a/examples/coreshell/log.9Nov16.coreshell.dsf.1
+++ b/examples/coreshell/log.9Nov16.coreshell.dsf.1
@ -0,0 +1,185 @@
+LAMMPS (27 Oct 2016)
+# Testsystem for core-shell model compared to Mitchel and Finchham
+# Hendrik Heenen, June 2014
+
+# ------------------------ INITIALIZATION ----------------------------
+
+units 		metal
+dimension	3
+boundary	p	p	p
+atom_style	full
+
+# ----------------------- ATOM DEFINITION ----------------------------
+
+fix csinfo all property/atom i_CSID
+read_data data.coreshell fix csinfo NULL CS-Info
+  orthogonal box = (0 0 0) to (24.096 24.096 24.096)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  432 atoms
+  scanning bonds ...
+  1 = max bonds/atom
+  reading bonds ...
+  216 bonds
+  1 = max # of 1-2 neighbors
+  0 = max # of 1-3 neighbors
+  0 = max # of 1-4 neighbors
+  1 = max # of special neighbors
+
+group cores type 1 2
+216 atoms in group cores
+group shells type 3 4
+216 atoms in group shells
+
+neighbor 2.0 bin
+comm_modify vel yes
+
+# ------------------------ FORCE FIELDS ------------------------------
+
+pair_style   born/coul/dsf/cs 0.1 20.0 20.0    # A, rho, sigma=0, C, D
+pair_coeff   * *      0.0 1.000   0.00  0.00   0.00
+pair_coeff   3 3    487.0 0.23768 0.00  1.05   0.50 #Na-Na
+pair_coeff   3 4 145134.0 0.23768 0.00  6.99   8.70 #Na-Cl
+pair_coeff   4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl
+
+bond_style harmonic
+bond_coeff 1 63.014 0.0
+bond_coeff 2 25.724 0.0
+
+# ------------------------ Equilibration Run -------------------------------
+
+reset_timestep 0
+
+thermo 50
+thermo_style custom step etotal pe ke temp press              epair evdwl ecoul elong ebond fnorm fmax vol
+
+compute CSequ all temp/cs cores shells
+
+# output via chunk method
+
+#compute prop all property/atom i_CSID
+#compute cs_chunk all chunk/atom c_prop
+#compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0
+#fix ave_chunk all ave/time 100 1 100 c_cstherm file chunk.dump mode vector
+
+thermo_modify temp CSequ
+
+# velocity bias option
+
+velocity all create 1427 134 dist gaussian mom yes rot no bias yes temp CSequ
+Neighbor list info ...
+  1 neighbor list requests
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 22
+  ghost atom cutoff = 22
+  binsize = 11 -> bins = 3 3 3
+velocity all scale 1427 temp CSequ
+
+fix thermoberendsen all temp/berendsen 1427 1427 0.4
+fix nve all nve
+fix_modify thermoberendsen temp CSequ
+
+# 2 fmsec timestep
+
+timestep 0.002
+run 500
+Memory usage per processor = 7.04355 Mbytes
+Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume 
+       0   -635.80596   -675.46362    39.657659         1427   -21302.622   -675.46362    1.6320365   -677.09565            0            0 1.3517686e-14 2.942091e-15      13990.5 
+      50    -633.9898   -666.02679     32.03699    1152.7858   -4578.5681   -668.50431    37.800204   -706.30452            0    2.4775226    14.568073    4.3012389      13990.5 
+     100   -631.89604   -661.96148    30.065442    1081.8436   -3536.6738   -664.61798     39.18583   -703.80381            0    2.6564973    14.677968    3.9051029      13990.5 
+     150   -630.08723   -662.95879    32.871559     1182.816   -109.19506   -665.76772    46.247821   -712.01554            0    2.8089226    15.270039    2.9328953      13990.5 
+     200   -628.55895   -663.97376    35.414806    1274.3296     -1748.35   -666.58439    41.738552   -708.32294            0    2.6106349    14.148282    3.1047826      13990.5 
+     250   -627.28761   -661.92274    34.635123    1246.2743   -1280.4899     -664.917    43.045475   -707.96247            0    2.9942594    14.248617    2.4694705      13990.5 
+     300    -626.6163   -663.65651    37.040209    1332.8164   -1887.9043   -666.35215     40.84964   -707.20179            0    2.6956373    13.142643    1.9263242      13990.5 
+     350   -625.76781   -664.66441    38.896607    1399.6151    -1839.482   -667.47659    40.999206   -708.47579            0    2.8121749    13.601238    1.9262698      13990.5 
+     400   -625.02586   -661.46042    36.434568    1311.0236    -868.2031   -664.40231     43.21398   -707.61629            0    2.9418875    14.945389    2.7493413      13990.5 
+     450    -624.3278   -660.50844    36.180639    1301.8865   -2203.3944   -663.49896    40.008669   -703.50763            0    2.9905179    14.158866    1.7299899      13990.5 
+     500   -623.56254   -661.33839    37.775849    1359.2869   -810.50736   -664.11652    42.993999   -707.11052            0    2.7781274     13.68709    2.9115277      13990.5 
+Loop time of 10.7162 on 1 procs for 500 steps with 432 atoms
+
+Performance: 8.063 ns/day, 2.977 hours/ns, 46.658 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 10.478     | 10.478     | 10.478     |   0.0 | 97.78
+Bond    | 0.0029511  | 0.0029511  | 0.0029511  |   0.0 |  0.03
+Neigh   | 0.14159    | 0.14159    | 0.14159    |   0.0 |  1.32
+Comm    | 0.074382   | 0.074382   | 0.074382   |   0.0 |  0.69
+Output  | 0.00054097 | 0.00054097 | 0.00054097 |   0.0 |  0.01
+Modify  | 0.010588   | 0.010588   | 0.010588   |   0.0 |  0.10
+Other   |            | 0.007748   |            |       |  0.07
+
+Nlocal:    432 ave 432 max 432 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    9280 ave 9280 max 9280 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    297636 ave 297636 max 297636 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 297636
+Ave neighs/atom = 688.972
+Ave special neighs/atom = 1
+Neighbor list builds = 20
+Dangerous builds = 0
+
+unfix thermoberendsen
+
+# ------------------------ Dynamic Run -------------------------------
+
+run 1000
+Memory usage per processor = 7.04355 Mbytes
+Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume 
+     500   -623.56254   -661.33839    37.775849    1359.2869   -810.50736   -664.11652    42.993999   -707.11052            0    2.7781274     13.68709    2.9115277      13990.5 
+     550    -623.5004   -660.74472    37.244326    1340.1611   -1413.4326   -663.99669    41.875014    -705.8717            0    3.2519651    15.097948     2.278405      13990.5 
+     600   -623.46963   -659.61729    36.147655    1300.6997   -521.50578   -662.54994    43.956071   -706.50601            0    2.9326492     14.99649    2.6334959      13990.5 
+     650   -623.49291   -661.50698    38.014069    1367.8588   -1230.0925   -664.21074    42.027844   -706.23859            0    2.7037578    13.982308    1.6247207      13990.5 
+     700    -623.4913   -660.11564     36.62434    1317.8522   -727.89052   -663.24921    43.413397   -706.66261            0    3.1335699    15.009937    2.0563966      13990.5 
+     750   -623.50292   -657.95982      34.4569    1239.8613    636.46644   -661.16971    46.539267   -707.70898            0    3.2098934     15.25993    2.1864622      13990.5 
+     800    -623.5176   -659.92032    36.402711    1309.8773   -912.75799   -662.84989    42.668309    -705.5182            0    2.9295708    13.577516    2.0006099      13990.5 
+     850   -623.44098   -660.92727    37.486295    1348.8679   -550.40358   -664.08308    43.667245   -707.75033            0    3.1558098    14.836208     2.279198      13990.5 
+     900   -623.46361   -661.21737    37.753765    1358.4923    1267.8647   -664.52195     47.67284   -712.19479            0    3.3045765    15.058502     1.886141      13990.5 
+     950   -623.50114   -660.58464    37.083492    1334.3739    1754.7359   -663.48186     48.70363   -712.18549            0     2.897226    15.519042    2.2654928      13990.5 
+    1000   -623.50161   -660.02915    36.527539     1314.369    228.76104   -663.31152    45.374099   -708.68562            0    3.2823685    14.783709    2.4201134      13990.5 
+    1050   -623.45985   -660.57417    37.114321    1335.4832    -1490.604   -663.75391    41.258878   -705.01279            0    3.1797391    14.250262    2.3153255      13990.5 
+    1100   -623.51051   -661.20338    37.692871    1356.3011    1791.7899   -664.01042    48.626451   -712.63687            0     2.807039    15.559872     3.184101      13990.5 
+    1150   -623.51067   -663.19545    39.684776    1427.9758    1023.0584   -666.07723      46.5628   -712.64003            0    2.8817804    13.895322    2.3950292      13990.5 
+    1200   -623.49625    -659.6715    36.175253    1301.6927    1600.2805   -662.62259    48.522365   -711.14495            0    2.9510854    15.567834    2.1677651      13990.5 
+    1250   -623.48282   -660.56735    37.084533    1334.4113   -871.67341   -663.86673    42.560699   -706.42743            0    3.2993759    14.569539    2.0093709      13990.5 
+    1300   -623.47744   -663.63125    40.153811     1444.853    1343.7147   -666.39564    47.104842   -713.50048            0    2.7643857    14.186019    1.4599359      13990.5 
+    1350   -623.49121   -661.42731    37.936096    1365.0531    589.73669   -664.46099    45.947687   -710.40867            0    3.0336821    14.801223    2.7486556      13990.5 
+    1400   -623.50803   -660.03912     36.53109    1314.4968    362.97431   -663.24909    45.772904   -709.02199            0    3.2099708    14.566488    1.9170714      13990.5 
+    1450   -623.51243   -659.65548    36.143052     1300.534    2853.0755    -663.0534    51.355353   -714.40875            0    3.3979157    15.890282    2.5251359      13990.5 
+    1500   -623.51621   -661.87741    38.361201    1380.3496    740.04973   -665.00896    46.208742    -711.2177            0    3.1315492    15.168927    2.4710846      13990.5 
+Loop time of 22.2766 on 1 procs for 1000 steps with 432 atoms
+
+Performance: 7.757 ns/day, 3.094 hours/ns, 44.890 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 21.8       | 21.8       | 21.8       |   0.0 | 97.86
+Bond    | 0.005852   | 0.005852   | 0.005852   |   0.0 |  0.03
+Neigh   | 0.30423    | 0.30423    | 0.30423    |   0.0 |  1.37
+Comm    | 0.14388    | 0.14388    | 0.14388    |   0.0 |  0.65
+Output  | 0.0010855  | 0.0010855  | 0.0010855  |   0.0 |  0.00
+Modify  | 0.0064189  | 0.0064189  | 0.0064189  |   0.0 |  0.03
+Other   |            | 0.01527    |            |       |  0.07
+
+Nlocal:    432 ave 432 max 432 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    9318 ave 9318 max 9318 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    297131 ave 297131 max 297131 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 297131
+Ave neighs/atom = 687.803
+Ave special neighs/atom = 1
+Neighbor list builds = 44
+Dangerous builds = 0
+Total wall time: 0:00:33
--- a/examples/threebody/BNC.tersoff
+++ b/examples/threebody/BNC.tersoff
@ -0,0 +1,74 @@
+# DATE: 2013-03-21 CONTRIBUTOR: Cem Sevik CITATION: Kinaci, Haskins, Sevik and Cagin,  Phys Rev B, 86, 115410 (2012) 
+# Tersoff parameters for B, C, and BN-C hybrid based graphene like nano structures
+# multiple entries can be added to this file, LAMMPS reads the ones it needs
+
+# these entries are in LAMMPS "metal" units:
+#   A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms
+#   other quantities are unitless
+
+# Cem Sevik (csevik at anadolu.edu.tr) takes full blame for this
+# file.  It specifies B-N, B-C, and N-C interaction parameters 
+# generated and published by the reseacrh group of Prof. Tahir Cagin.
+
+# 1. Physical Review B 84, 085409 2011
+#    Characterization of thermal transport in low-dimensional boron nitride nanostructures, 
+#
+
+# 2. Physical Review B 86, 075403 2012
+#    Influence of disorder on thermal transport properties of boron nitride nanostructures
+#
+
+# 3. Physical Review B 86, 075403 2012, Please see for further information about B-C and N-C parameters
+#    Thermal conductivity of BN-C nanostructures
+#
+
+# The file also specifies C-C, interaction parameters 
+# generated and published by the reseacrh group of Dr. D. A. Broido
+# Physical Review B 81, 205441 2010
+# Optimized Tersoff and Brenner empirical potential parameters for 
+# lattice dynamics and phonon thermal transport in carbon nanotubes and graphene
+
+# Users in referring the full parameters can cite the full parameter paper (3) as:
+#      A. Kinaci, J. B. Haskins, C. Sevik, T. Cagin,  Physical Review B 86, 115410 (2012) 
+#      Thermal conductivity of BN-C nanostructures
+#
+
+# format of a single entry (one or more lines):
+#   element 1, element 2, element 3,
+#   m, gamma, lambda3, c, d, costheta0, n, beta, lambda2, B, R, D, lambda1, A
+
+N      B       B         3.0 1.0 0.0 25000    4.3484 -0.89000 0.72751   1.25724e-7      2.199        340.00          1.95    0.05    3.568       1380.0
+N      B       N         3.0 1.0 0.0 25000    4.3484 -0.89000 0.72751   1.25724e-7      2.199        340.00          1.95    0.05    3.568       1380.0    
+N      B       C         3.0 1.0 0.0 25000    4.3484 -0.89000 0.72751   1.25724e-7      2.199        340.00          1.95    0.05    3.568       1380.0
+
+B      N       B         3.0 1.0 0.0 25000    4.3484 -0.89000 0.72751   1.25724e-7      2.199        340.00          1.95    0.05    3.568       1380.0
+B      N       N         3.0 1.0 0.0 25000    4.3484 -0.89000 0.72751   1.25724e-7      2.199        340.00          1.95    0.05    3.568       1380.0    
+B      N       C         3.0 1.0 0.0 25000    4.3484 -0.89000 0.72751   1.25724e-7      2.199        340.00          1.95    0.05    3.568       1380.0
+
+N      N       B         3.0 1.0 0.0 17.7959  5.9484  0.00000 0.6184432 0.019251        2.6272721    138.77866       2.0     0.1     2.8293093    128.86866
+N      N       N         3.0 1.0 0.0 17.7959  5.9484  0.00000 0.6184432 0.019251        2.6272721    138.77866       2.0     0.1     2.8293093    128.86866
+N      N       C         3.0 1.0 0.0 17.7959  5.9484  0.00000 0.6184432 0.019251        2.6272721    138.77866       2.0     0.1     2.8293093    128.86866
+
+B      B       B         3.0 1.0 0.0 0.52629  0.001587  0.5    3.9929061  1.6e-6     2.0774982    43.132016       2.0     0.1     2.2372578   40.0520156
+B      B       N         3.0 1.0 0.0 0.52629  0.001587  0.5    3.9929061  1.6e-6     2.0774982    43.132016       2.0     0.1     2.2372578   40.0520156
+B      B       C         3.0 1.0 0.0 0.52629  0.001587  0.5    3.9929061  1.6e-6     2.0774982    43.132016       2.0     0.1     2.2372578   40.0520156
+
+C      C       C         3.0 1.0 0.0 3.8049e4 4.3484 -0.93000 0.72751 1.5724e-7  2.2119  430.00    1.95    0.15   3.4879  1393.6
+C      C       B         3.0 1.0 0.0 3.8049e4 4.3484 -0.93000 0.72751 1.5724e-7  2.2119  430.00    1.95    0.15   3.4879  1393.6
+C      C       N         3.0 1.0 0.0 3.8049e4 4.3484 -0.93000 0.72751 1.5724e-7  2.2119  430.00    1.95    0.15   3.4879  1393.6
+
+C      B       B         3.0 1.0 0.0 3.8049e4 4.3484 -0.93000 0.72751 1.5724e-7  2.2054  339.068910     1.95    0.10   3.5279  1386.78
+C      B       N         3.0 1.0 0.0 3.8049e4 4.3484 -0.93000 0.72751 1.5724e-7  2.2054  339.068910     1.95    0.10   3.5279  1386.78
+C      B       C         3.0 1.0 0.0 3.8049e4 4.3484 -0.93000 0.72751 1.5724e-7  2.2054  339.068910     1.95    0.10   3.5279  1386.78
+
+C      N       B         3.0 1.0 0.0 3.8049e4 4.3484 -0.93000 0.72751 1.5724e-7  2.2054  387.575152     1.95    0.10   3.5279  1386.78
+C      N       N         3.0 1.0 0.0 3.8049e4 4.3484 -0.93000 0.72751 1.5724e-7  2.2054  387.575152     1.95    0.10   3.5279  1386.78
+C      N       C         3.0 1.0 0.0 3.8049e4 4.3484 -0.93000 0.72751 1.5724e-7  2.2054  387.575152     1.95    0.10   3.5279  1386.78
+
+B      C       C         3.0 1.0 0.0 25000    4.3484 -0.89000 0.72751 1.25724e-7 2.2054  339.068910     1.95    0.10   3.5279  1386.78
+B      C       B         3.0 1.0 0.0 25000    4.3484 -0.89000 0.72751 1.25724e-7 2.2054  339.068910     1.95    0.10   3.5279  1386.78
+B      C       N         3.0 1.0 0.0 25000    4.3484 -0.89000 0.72751 1.25724e-7 2.2054  339.068910     1.95    0.10   3.5279  1386.78
+
+N      C       C         3.0 1.0 0.0 25000    4.3484 -0.89000 0.72751 1.25724e-7 2.2054  387.575152     1.95    0.10   3.5279  1386.78
+N      C       B         3.0 1.0 0.0 25000    4.3484 -0.89000 0.72751 1.25724e-7 2.2054  387.575152     1.95    0.10   3.5279  1386.78
+N      C       N         3.0 1.0 0.0 25000    4.3484 -0.89000 0.72751 1.25724e-7 2.2054  387.575152     1.95    0.10   3.5279  1386.78
--- a/examples/threebody/CdTeZnSeHgS0.sw
+++ b/examples/threebody/CdTeZnSeHgS0.sw
@ -0,0 +1,233 @@
+### DATE: 2013-08-09 CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, CITATION: Zhou, Ward, Martin, van Swol, Cruz-Campa, and D. Zubia, Phys. Rev. B, 88, 085309 (2013).
+#
+# Note that the way the parameters can be entered is not unique.
+# As one way, we assume that eps_ijk is equal to eps_ik and
+# lambda_ijk is equal to sqrt(lambda_ij*eps_ij*lambda_ik*eps_ik)/eps_ik,
+# and all other parameters in the ijk line are for ik.
+#
+# The twobody ik pair parameters are entered on the i*k lines, where *
+# can be any species. This is consistent with the LAMMPS requirement
+# that twobody ik parameters be defined on the ikk line. Entries on all
+# the other i*k lines are ignored by LAMMPS
+#  
+# These entries are in LAMMPS "metal" units: epsilon = eV;
+# sigma = Angstroms; other quantities are unitless
+#
+# cutoff distance = 4.632
+#               eps          sigma            a            lambda          gamma       cos(theta)         A              B              p              q             tol
+Cd Cd Cd   1.182358e+00   2.663951e+00   1.527956e+00   3.250000e+01   1.200000e+00  -3.333333e-01   7.917000e+00   7.674460e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Cd Cd Te   1.385284e+00   2.352141e+00   1.810919e+00   3.002537e+01   1.200000e+00  -3.333333e-01   7.049600e+00   8.861252e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Cd Cd Zn   6.908179e-01   2.238699e+00   1.812616e+00   4.251831e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.010632e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Cd Cd Se   1.352371e+00   2.045165e+00   1.953387e+00   3.038855e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.116149e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Cd Cd Hg   4.881231e-01   2.432694e+00   1.677987e+00   5.058167e+01   1.200000e+00  -3.333333e-01   7.049600e+00   6.250999e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Cd Cd S   1.300376e+00   1.804151e+00   2.124568e+00   3.099013e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.540087e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Cd Te Cd   1.182358e+00   2.663951e+00   1.527956e+00   3.517858e+01   1.200000e+00  -3.333333e-01   7.917000e+00   7.674460e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Cd Te Te   1.385284e+00   2.352141e+00   1.810919e+00   3.250000e+01   1.200000e+00  -3.333333e-01   7.049600e+00   8.861252e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Cd Te Zn   6.908179e-01   2.238699e+00   1.812616e+00   4.602259e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.010632e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Cd Te Se   1.352371e+00   2.045165e+00   1.953387e+00   3.289311e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.116149e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Cd Te Hg   4.881231e-01   2.432694e+00   1.677987e+00   5.475051e+01   1.200000e+00  -3.333333e-01   7.049600e+00   6.250999e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Cd Te S   1.300376e+00   1.804151e+00   2.124568e+00   3.354428e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.540087e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Cd Zn Cd   1.182358e+00   2.663951e+00   1.527956e+00   2.484224e+01   1.200000e+00  -3.333333e-01   7.917000e+00   7.674460e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Cd Zn Te   1.385284e+00   2.352141e+00   1.810919e+00   2.295069e+01   1.200000e+00  -3.333333e-01   7.049600e+00   8.861252e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Cd Zn Zn   6.908179e-01   2.238699e+00   1.812616e+00   3.250000e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.010632e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Cd Zn Se   1.352371e+00   2.045165e+00   1.953387e+00   2.322829e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.116149e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Cd Zn Hg   4.881231e-01   2.432694e+00   1.677987e+00   3.866344e+01   1.200000e+00  -3.333333e-01   7.049600e+00   6.250999e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Cd Zn S   1.300376e+00   1.804151e+00   2.124568e+00   2.368813e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.540087e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Cd Se Cd   1.182358e+00   2.663951e+00   1.527956e+00   3.475816e+01   1.200000e+00  -3.333333e-01   7.917000e+00   7.674460e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Cd Se Te   1.385284e+00   2.352141e+00   1.810919e+00   3.211159e+01   1.200000e+00  -3.333333e-01   7.049600e+00   8.861252e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Cd Se Zn   6.908179e-01   2.238699e+00   1.812616e+00   4.547256e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.010632e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Cd Se Se   1.352371e+00   2.045165e+00   1.953387e+00   3.250000e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.116149e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Cd Se Hg   4.881231e-01   2.432694e+00   1.677987e+00   5.409618e+01   1.200000e+00  -3.333333e-01   7.049600e+00   6.250999e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Cd Se S   1.300376e+00   1.804151e+00   2.124568e+00   3.314338e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.540087e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Cd Hg Cd   1.182358e+00   2.663951e+00   1.527956e+00   2.088207e+01   1.200000e+00  -3.333333e-01   7.917000e+00   7.674460e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Cd Hg Te   1.385284e+00   2.352141e+00   1.810919e+00   1.929206e+01   1.200000e+00  -3.333333e-01   7.049600e+00   8.861252e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Cd Hg Zn   6.908179e-01   2.238699e+00   1.812616e+00   2.731909e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.010632e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Cd Hg Se   1.352371e+00   2.045165e+00   1.953387e+00   1.952541e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.116149e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Cd Hg Hg   4.881231e-01   2.432694e+00   1.677987e+00   3.250000e+01   1.200000e+00  -3.333333e-01   7.049600e+00   6.250999e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Cd Hg S   1.300376e+00   1.804151e+00   2.124568e+00   1.991194e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.540087e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Cd S Cd   1.182358e+00   2.663951e+00   1.527956e+00   3.408343e+01   1.200000e+00  -3.333333e-01   7.917000e+00   7.674460e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Cd S Te   1.385284e+00   2.352141e+00   1.810919e+00   3.148823e+01   1.200000e+00  -3.333333e-01   7.049600e+00   8.861252e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Cd S Zn   6.908179e-01   2.238699e+00   1.812616e+00   4.458985e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.010632e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Cd S Se   1.352371e+00   2.045165e+00   1.953387e+00   3.186911e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.116149e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Cd S Hg   4.881231e-01   2.432694e+00   1.677987e+00   5.304605e+01   1.200000e+00  -3.333333e-01   7.049600e+00   6.250999e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Cd S S   1.300376e+00   1.804151e+00   2.124568e+00   3.250000e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.540087e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Te Cd Cd   1.385284e+00   2.352141e+00   1.810919e+00   3.250000e+01   1.200000e+00  -3.333333e-01   7.049600e+00   8.861252e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Te Cd Te   1.849775e+00   2.905254e+00   1.594353e+00   2.812506e+01   1.200000e+00  -3.333333e-01   7.917000e+00   7.307283e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Te Cd Zn   1.546239e+00   2.056363e+00   1.907922e+00   3.076200e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.255846e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Te Cd Se   1.295053e+00   2.231716e+00   1.809645e+00   3.361313e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.005396e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Te Cd Hg   1.204715e+00   2.135591e+00   1.892491e+00   3.485063e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.445180e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Te Cd S   1.450015e+00   2.297301e+00   1.726905e+00   3.176630e+01   1.200000e+00  -3.333333e-01   7.049600e+00   7.794685e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Te Te Cd   1.385284e+00   2.352141e+00   1.810919e+00   3.755548e+01   1.200000e+00  -3.333333e-01   7.049600e+00   8.861252e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Te Te Te   1.849775e+00   2.905254e+00   1.594353e+00   3.250000e+01   1.200000e+00  -3.333333e-01   7.917000e+00   7.307283e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Te Te Zn   1.546239e+00   2.056363e+00   1.907922e+00   3.554713e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.255846e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Te Te Se   1.295053e+00   2.231716e+00   1.809645e+00   3.884177e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.005396e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Te Te Hg   1.204715e+00   2.135591e+00   1.892491e+00   4.027176e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.445180e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Te Te S   1.450015e+00   2.297301e+00   1.726905e+00   3.670765e+01   1.200000e+00  -3.333333e-01   7.049600e+00   7.794685e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Te Zn Cd   1.385284e+00   2.352141e+00   1.810919e+00   3.433620e+01   1.200000e+00  -3.333333e-01   7.049600e+00   8.861252e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Te Zn Te   1.849775e+00   2.905254e+00   1.594353e+00   2.971408e+01   1.200000e+00  -3.333333e-01   7.917000e+00   7.307283e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Te Zn Zn   1.546239e+00   2.056363e+00   1.907922e+00   3.250000e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.255846e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Te Zn Se   1.295053e+00   2.231716e+00   1.809645e+00   3.551222e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.005396e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Te Zn Hg   1.204715e+00   2.135591e+00   1.892491e+00   3.681964e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.445180e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Te Zn S   1.450015e+00   2.297301e+00   1.726905e+00   3.356105e+01   1.200000e+00  -3.333333e-01   7.049600e+00   7.794685e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Te Se Cd   1.385284e+00   2.352141e+00   1.810919e+00   3.142373e+01   1.200000e+00  -3.333333e-01   7.049600e+00   8.861252e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Te Se Te   1.849775e+00   2.905254e+00   1.594353e+00   2.719366e+01   1.200000e+00  -3.333333e-01   7.917000e+00   7.307283e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Te Se Zn   1.546239e+00   2.056363e+00   1.907922e+00   2.974328e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.255846e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Te Se Se   1.295053e+00   2.231716e+00   1.809645e+00   3.250000e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.005396e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Te Se Hg   1.204715e+00   2.135591e+00   1.892491e+00   3.369652e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.445180e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Te Se S   1.450015e+00   2.297301e+00   1.726905e+00   3.071433e+01   1.200000e+00  -3.333333e-01   7.049600e+00   7.794685e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Te Hg Cd   1.385284e+00   2.352141e+00   1.810919e+00   3.030791e+01   1.200000e+00  -3.333333e-01   7.049600e+00   8.861252e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Te Hg Te   1.849775e+00   2.905254e+00   1.594353e+00   2.622805e+01   1.200000e+00  -3.333333e-01   7.917000e+00   7.307283e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Te Hg Zn   1.546239e+00   2.056363e+00   1.907922e+00   2.868714e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.255846e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Te Hg Se   1.295053e+00   2.231716e+00   1.809645e+00   3.134597e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.005396e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Te Hg Hg   1.204715e+00   2.135591e+00   1.892491e+00   3.250000e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.445180e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Te Hg S   1.450015e+00   2.297301e+00   1.726905e+00   2.962370e+01   1.200000e+00  -3.333333e-01   7.049600e+00   7.794685e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Te S Cd   1.385284e+00   2.352141e+00   1.810919e+00   3.325065e+01   1.200000e+00  -3.333333e-01   7.049600e+00   8.861252e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Te S Te   1.849775e+00   2.905254e+00   1.594353e+00   2.877465e+01   1.200000e+00  -3.333333e-01   7.917000e+00   7.307283e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Te S Zn   1.546239e+00   2.056363e+00   1.907922e+00   3.147250e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.255846e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Te S Se   1.295053e+00   2.231716e+00   1.809645e+00   3.438949e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.005396e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Te S Hg   1.204715e+00   2.135591e+00   1.892491e+00   3.565557e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.445180e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Te S S   1.450015e+00   2.297301e+00   1.726905e+00   3.250000e+01   1.200000e+00  -3.333333e-01   7.049600e+00   7.794685e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Zn Cd Cd   6.908179e-01   2.238699e+00   1.812616e+00   3.250000e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.010632e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Zn Cd Te   1.546239e+00   2.056363e+00   1.907922e+00   2.172335e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.255846e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Zn Cd Zn   1.392961e+00   2.367650e+00   1.525521e+00   2.288736e+01   1.200000e+00  -3.333333e-01   7.917000e+00   7.676279e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Zn Cd Se   1.691181e+00   2.028827e+00   1.836907e+00   2.077161e+01   1.200000e+00  -3.333333e-01   7.049600e+00   9.510930e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Zn Cd Hg   4.951616e-01   2.239186e+00   1.761363e+00   3.838766e+01   1.200000e+00  -3.333333e-01   7.049600e+00   7.461167e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Zn Cd S   2.208390e+00   2.323783e+00   1.589241e+00   1.817721e+01   1.200000e+00  -3.333333e-01   7.049600e+00   4.643181e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Zn Te Cd   6.908179e-01   2.238699e+00   1.812616e+00   4.862279e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.010632e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Zn Te Te   1.546239e+00   2.056363e+00   1.907922e+00   3.250000e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.255846e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Zn Te Zn   1.392961e+00   2.367650e+00   1.525521e+00   3.424146e+01   1.200000e+00  -3.333333e-01   7.917000e+00   7.676279e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Zn Te Se   1.691181e+00   2.028827e+00   1.836907e+00   3.107611e+01   1.200000e+00  -3.333333e-01   7.049600e+00   9.510930e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Zn Te Hg   4.951616e-01   2.239186e+00   1.761363e+00   5.743124e+01   1.200000e+00  -3.333333e-01   7.049600e+00   7.461167e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Zn Te S   2.208390e+00   2.323783e+00   1.589241e+00   2.719467e+01   1.200000e+00  -3.333333e-01   7.049600e+00   4.643181e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Zn Zn Cd   6.908179e-01   2.238699e+00   1.812616e+00   4.614993e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.010632e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Zn Zn Te   1.546239e+00   2.056363e+00   1.907922e+00   3.084711e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.255846e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Zn Zn Zn   1.392961e+00   2.367650e+00   1.525521e+00   3.250000e+01   1.200000e+00  -3.333333e-01   7.917000e+00   7.676279e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Zn Zn Se   1.691181e+00   2.028827e+00   1.836907e+00   2.949563e+01   1.200000e+00  -3.333333e-01   7.049600e+00   9.510930e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Zn Zn Hg   4.951616e-01   2.239186e+00   1.761363e+00   5.451040e+01   1.200000e+00  -3.333333e-01   7.049600e+00   7.461167e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Zn Zn S   2.208390e+00   2.323783e+00   1.589241e+00   2.581160e+01   1.200000e+00  -3.333333e-01   7.049600e+00   4.643181e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Zn Se Cd   6.908179e-01   2.238699e+00   1.812616e+00   5.085067e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.010632e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Zn Se Te   1.546239e+00   2.056363e+00   1.907922e+00   3.398914e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.255846e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Zn Se Zn   1.392961e+00   2.367650e+00   1.525521e+00   3.581039e+01   1.200000e+00  -3.333333e-01   7.917000e+00   7.676279e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Zn Se Se   1.691181e+00   2.028827e+00   1.836907e+00   3.250000e+01   1.200000e+00  -3.333333e-01   7.049600e+00   9.510930e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Zn Se Hg   4.951616e-01   2.239186e+00   1.761363e+00   6.006272e+01   1.200000e+00  -3.333333e-01   7.049600e+00   7.461167e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Zn Se S   2.208390e+00   2.323783e+00   1.589241e+00   2.844072e+01   1.200000e+00  -3.333333e-01   7.049600e+00   4.643181e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Zn Hg Cd   6.908179e-01   2.238699e+00   1.812616e+00   2.751535e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.010632e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Zn Hg Te   1.546239e+00   2.056363e+00   1.907922e+00   1.839156e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.255846e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Zn Hg Zn   1.392961e+00   2.367650e+00   1.525521e+00   1.937704e+01   1.200000e+00  -3.333333e-01   7.917000e+00   7.676279e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Zn Hg Se   1.691181e+00   2.028827e+00   1.836907e+00   1.758578e+01   1.200000e+00  -3.333333e-01   7.049600e+00   9.510930e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Zn Hg Hg   4.951616e-01   2.239186e+00   1.761363e+00   3.250000e+01   1.200000e+00  -3.333333e-01   7.049600e+00   7.461167e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Zn Hg S   2.208390e+00   2.323783e+00   1.589241e+00   1.538930e+01   1.200000e+00  -3.333333e-01   7.049600e+00   4.643181e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Zn S Cd   6.908179e-01   2.238699e+00   1.812616e+00   5.810847e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.010632e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Zn S Te   1.546239e+00   2.056363e+00   1.907922e+00   3.884033e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.255846e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Zn S Zn   1.392961e+00   2.367650e+00   1.525521e+00   4.092153e+01   1.200000e+00  -3.333333e-01   7.917000e+00   7.676279e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Zn S Se   1.691181e+00   2.028827e+00   1.836907e+00   3.713865e+01   1.200000e+00  -3.333333e-01   7.049600e+00   9.510930e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Zn S Hg   4.951616e-01   2.239186e+00   1.761363e+00   6.863534e+01   1.200000e+00  -3.333333e-01   7.049600e+00   7.461167e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Zn S S   2.208390e+00   2.323783e+00   1.589241e+00   3.250000e+01   1.200000e+00  -3.333333e-01   7.049600e+00   4.643181e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Se Cd Cd   1.352371e+00   2.045165e+00   1.953387e+00   3.250000e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.116149e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Se Cd Te   1.295053e+00   2.231716e+00   1.809645e+00   3.321142e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.005396e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Se Cd Zn   1.691181e+00   2.028827e+00   1.836907e+00   2.906271e+01   1.200000e+00  -3.333333e-01   7.049600e+00   9.510930e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Se Cd Se   2.400781e+00   2.789002e+00   1.544925e+00   2.439242e+01   1.200000e+00  -3.333333e-01   7.917000e+00   7.672131e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Se Cd Hg   1.299758e+00   2.113406e+00   1.831821e+00   3.315126e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.150200e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Se Cd S   1.307592e+00   2.229392e+00   1.747782e+00   3.305180e+01   1.200000e+00  -3.333333e-01   7.049600e+00   6.932325e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Se Te Cd   1.352371e+00   2.045165e+00   1.953387e+00   3.180382e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.116149e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Se Te Te   1.295053e+00   2.231716e+00   1.809645e+00   3.250000e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.005396e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Se Te Zn   1.691181e+00   2.028827e+00   1.836907e+00   2.844016e+01   1.200000e+00  -3.333333e-01   7.049600e+00   9.510930e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Se Te Se   2.400781e+00   2.789002e+00   1.544925e+00   2.386992e+01   1.200000e+00  -3.333333e-01   7.917000e+00   7.672131e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Se Te Hg   1.299758e+00   2.113406e+00   1.831821e+00   3.244113e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.150200e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Se Te S   1.307592e+00   2.229392e+00   1.747782e+00   3.234380e+01   1.200000e+00  -3.333333e-01   7.049600e+00   6.932325e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Se Zn Cd   1.352371e+00   2.045165e+00   1.953387e+00   3.634382e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.116149e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Se Zn Te   1.295053e+00   2.231716e+00   1.809645e+00   3.713938e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.005396e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Se Zn Zn   1.691181e+00   2.028827e+00   1.836907e+00   3.250000e+01   1.200000e+00  -3.333333e-01   7.049600e+00   9.510930e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Se Zn Se   2.400781e+00   2.789002e+00   1.544925e+00   2.727735e+01   1.200000e+00  -3.333333e-01   7.917000e+00   7.672131e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Se Zn Hg   1.299758e+00   2.113406e+00   1.831821e+00   3.707211e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.150200e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Se Zn S   1.307592e+00   2.229392e+00   1.747782e+00   3.696088e+01   1.200000e+00  -3.333333e-01   7.049600e+00   6.932325e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Se Se Cd   1.352371e+00   2.045165e+00   1.953387e+00   4.330238e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.116149e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Se Se Te   1.295053e+00   2.231716e+00   1.809645e+00   4.425026e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.005396e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Se Se Zn   1.691181e+00   2.028827e+00   1.836907e+00   3.872260e+01   1.200000e+00  -3.333333e-01   7.049600e+00   9.510930e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Se Se Se   2.400781e+00   2.789002e+00   1.544925e+00   3.250000e+01   1.200000e+00  -3.333333e-01   7.917000e+00   7.672131e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Se Se Hg   1.299758e+00   2.113406e+00   1.831821e+00   4.417011e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.150200e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Se Se S   1.307592e+00   2.229392e+00   1.747782e+00   4.403758e+01   1.200000e+00  -3.333333e-01   7.049600e+00   6.932325e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Se Hg Cd   1.352371e+00   2.045165e+00   1.953387e+00   3.186153e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.116149e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Se Hg Te   1.295053e+00   2.231716e+00   1.809645e+00   3.255898e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.005396e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Se Hg Zn   1.691181e+00   2.028827e+00   1.836907e+00   2.849177e+01   1.200000e+00  -3.333333e-01   7.049600e+00   9.510930e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Se Hg Se   2.400781e+00   2.789002e+00   1.544925e+00   2.391323e+01   1.200000e+00  -3.333333e-01   7.917000e+00   7.672131e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Se Hg Hg   1.299758e+00   2.113406e+00   1.831821e+00   3.250000e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.150200e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Se Hg S   1.307592e+00   2.229392e+00   1.747782e+00   3.240249e+01   1.200000e+00  -3.333333e-01   7.049600e+00   6.932325e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Se S Cd   1.352371e+00   2.045165e+00   1.953387e+00   3.195742e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.116149e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Se S Te   1.295053e+00   2.231716e+00   1.809645e+00   3.265696e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.005396e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Se S Zn   1.691181e+00   2.028827e+00   1.836907e+00   2.857751e+01   1.200000e+00  -3.333333e-01   7.049600e+00   9.510930e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Se S Se   2.400781e+00   2.789002e+00   1.544925e+00   2.398520e+01   1.200000e+00  -3.333333e-01   7.917000e+00   7.672131e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Se S Hg   1.299758e+00   2.113406e+00   1.831821e+00   3.259780e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.150200e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Se S S   1.307592e+00   2.229392e+00   1.747782e+00   3.250000e+01   1.200000e+00  -3.333333e-01   7.049600e+00   6.932325e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Hg Cd Cd   4.881231e-01   2.432694e+00   1.677987e+00   3.250000e+01   1.200000e+00  -3.333333e-01   7.049600e+00   6.250999e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Hg Cd Te   1.204715e+00   2.135591e+00   1.892491e+00   2.068740e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.445180e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Hg Cd Zn   4.951616e-01   2.239186e+00   1.761363e+00   3.226819e+01   1.200000e+00  -3.333333e-01   7.049600e+00   7.461167e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Hg Cd Se   1.299758e+00   2.113406e+00   1.831821e+00   1.991668e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.150200e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Hg Cd Hg   1.272807e+00   2.699097e+00   1.498503e+00   2.012643e+01   1.200000e+00  -3.333333e-01   7.917000e+00   1.211532e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Hg Cd S   1.531211e+00   2.025045e+00   1.833708e+00   1.834976e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.184541e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Hg Te Cd   4.881231e-01   2.432694e+00   1.677987e+00   5.105765e+01   1.200000e+00  -3.333333e-01   7.049600e+00   6.250999e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Hg Te Te   1.204715e+00   2.135591e+00   1.892491e+00   3.250000e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.445180e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Hg Te Zn   4.951616e-01   2.239186e+00   1.761363e+00   5.069347e+01   1.200000e+00  -3.333333e-01   7.049600e+00   7.461167e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Hg Te Se   1.299758e+00   2.113406e+00   1.831821e+00   3.128919e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.150200e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Hg Te Hg   1.272807e+00   2.699097e+00   1.498503e+00   3.161872e+01   1.200000e+00  -3.333333e-01   7.917000e+00   1.211532e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Hg Te S   1.531211e+00   2.025045e+00   1.833708e+00   2.882756e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.184541e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Hg Zn Cd   4.881231e-01   2.432694e+00   1.677987e+00   3.273348e+01   1.200000e+00  -3.333333e-01   7.049600e+00   6.250999e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Hg Zn Te   1.204715e+00   2.135591e+00   1.892491e+00   2.083602e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.445180e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Hg Zn Zn   4.951616e-01   2.239186e+00   1.761363e+00   3.250000e+01   1.200000e+00  -3.333333e-01   7.049600e+00   7.461167e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Hg Zn Se   1.299758e+00   2.113406e+00   1.831821e+00   2.005976e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.150200e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Hg Zn Hg   1.272807e+00   2.699097e+00   1.498503e+00   2.027102e+01   1.200000e+00  -3.333333e-01   7.917000e+00   1.211532e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Hg Zn S   1.531211e+00   2.025045e+00   1.833708e+00   1.848159e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.184541e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Hg Se Cd   4.881231e-01   2.432694e+00   1.677987e+00   5.303345e+01   1.200000e+00  -3.333333e-01   7.049600e+00   6.250999e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Hg Se Te   1.204715e+00   2.135591e+00   1.892491e+00   3.375766e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.445180e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Hg Se Zn   4.951616e-01   2.239186e+00   1.761363e+00   5.265518e+01   1.200000e+00  -3.333333e-01   7.049600e+00   7.461167e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Hg Se Se   1.299758e+00   2.113406e+00   1.831821e+00   3.250000e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.150200e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Hg Se Hg   1.272807e+00   2.699097e+00   1.498503e+00   3.284228e+01   1.200000e+00  -3.333333e-01   7.917000e+00   1.211532e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Hg Se S   1.531211e+00   2.025045e+00   1.833708e+00   2.994311e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.184541e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Hg Hg Cd   4.881231e-01   2.432694e+00   1.677987e+00   5.248074e+01   1.200000e+00  -3.333333e-01   7.049600e+00   6.250999e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Hg Hg Te   1.204715e+00   2.135591e+00   1.892491e+00   3.340584e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.445180e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Hg Hg Zn   4.951616e-01   2.239186e+00   1.761363e+00   5.210641e+01   1.200000e+00  -3.333333e-01   7.049600e+00   7.461167e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Hg Hg Se   1.299758e+00   2.113406e+00   1.831821e+00   3.216129e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.150200e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Hg Hg Hg   1.272807e+00   2.699097e+00   1.498503e+00   3.250000e+01   1.200000e+00  -3.333333e-01   7.917000e+00   1.211532e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Hg Hg S   1.531211e+00   2.025045e+00   1.833708e+00   2.963105e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.184541e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Hg S Cd   4.881231e-01   2.432694e+00   1.677987e+00   5.756205e+01   1.200000e+00  -3.333333e-01   7.049600e+00   6.250999e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Hg S Te   1.204715e+00   2.135591e+00   1.892491e+00   3.664028e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.445180e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Hg S Zn   4.951616e-01   2.239186e+00   1.761363e+00   5.715148e+01   1.200000e+00  -3.333333e-01   7.049600e+00   7.461167e-01   4.000000e+00   0.000000e+00   0.000000e+00
+Hg S Se   1.299758e+00   2.113406e+00   1.831821e+00   3.527522e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.150200e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Hg S Hg   1.272807e+00   2.699097e+00   1.498503e+00   3.564673e+01   1.200000e+00  -3.333333e-01   7.917000e+00   1.211532e+00   4.000000e+00   0.000000e+00   0.000000e+00
+Hg S S   1.531211e+00   2.025045e+00   1.833708e+00   3.250000e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.184541e+00   4.000000e+00   0.000000e+00   0.000000e+00
+S Cd Cd   1.300376e+00   1.804151e+00   2.124568e+00   3.250000e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.540087e+00   4.000000e+00   0.000000e+00   0.000000e+00
+S Cd Te   1.450015e+00   2.297301e+00   1.726905e+00   3.077737e+01   1.200000e+00  -3.333333e-01   7.049600e+00   7.794685e-01   4.000000e+00   0.000000e+00   0.000000e+00
+S Cd Zn   2.208390e+00   2.323783e+00   1.589241e+00   2.493905e+01   1.200000e+00  -3.333333e-01   7.049600e+00   4.643181e-01   4.000000e+00   0.000000e+00   0.000000e+00
+S Cd Se   1.307592e+00   2.229392e+00   1.747782e+00   3.241019e+01   1.200000e+00  -3.333333e-01   7.049600e+00   6.932325e-01   4.000000e+00   0.000000e+00   0.000000e+00
+S Cd Hg   1.531211e+00   2.025045e+00   1.833708e+00   2.995023e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.184541e+00   4.000000e+00   0.000000e+00   0.000000e+00
+S Cd S   2.434871e+00   2.423171e+00   1.711097e+00   2.375088e+01   1.200000e+00  -3.333333e-01   7.917000e+00   1.049688e+00   4.000000e+00   0.000000e+00   0.000000e+00
+S Te Cd   1.300376e+00   1.804151e+00   2.124568e+00   3.431904e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.540087e+00   4.000000e+00   0.000000e+00   0.000000e+00
+S Te Te   1.450015e+00   2.297301e+00   1.726905e+00   3.250000e+01   1.200000e+00  -3.333333e-01   7.049600e+00   7.794685e-01   4.000000e+00   0.000000e+00   0.000000e+00
+S Te Zn   2.208390e+00   2.323783e+00   1.589241e+00   2.633490e+01   1.200000e+00  -3.333333e-01   7.049600e+00   4.643181e-01   4.000000e+00   0.000000e+00   0.000000e+00
+S Te Se   1.307592e+00   2.229392e+00   1.747782e+00   3.422421e+01   1.200000e+00  -3.333333e-01   7.049600e+00   6.932325e-01   4.000000e+00   0.000000e+00   0.000000e+00
+S Te Hg   1.531211e+00   2.025045e+00   1.833708e+00   3.162656e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.184541e+00   4.000000e+00   0.000000e+00   0.000000e+00
+S Te S   2.434871e+00   2.423171e+00   1.711097e+00   2.508023e+01   1.200000e+00  -3.333333e-01   7.917000e+00   1.049688e+00   4.000000e+00   0.000000e+00   0.000000e+00
+S Zn Cd   1.300376e+00   1.804151e+00   2.124568e+00   4.235326e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.540087e+00   4.000000e+00   0.000000e+00   0.000000e+00
+S Zn Te   1.450015e+00   2.297301e+00   1.726905e+00   4.010837e+01   1.200000e+00  -3.333333e-01   7.049600e+00   7.794685e-01   4.000000e+00   0.000000e+00   0.000000e+00
+S Zn Zn   2.208390e+00   2.323783e+00   1.589241e+00   3.250000e+01   1.200000e+00  -3.333333e-01   7.049600e+00   4.643181e-01   4.000000e+00   0.000000e+00   0.000000e+00
+S Zn Se   1.307592e+00   2.229392e+00   1.747782e+00   4.223622e+01   1.200000e+00  -3.333333e-01   7.049600e+00   6.932325e-01   4.000000e+00   0.000000e+00   0.000000e+00
+S Zn Hg   1.531211e+00   2.025045e+00   1.833708e+00   3.903046e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.184541e+00   4.000000e+00   0.000000e+00   0.000000e+00
+S Zn S   2.434871e+00   2.423171e+00   1.711097e+00   3.095161e+01   1.200000e+00  -3.333333e-01   7.917000e+00   1.049688e+00   4.000000e+00   0.000000e+00   0.000000e+00
+S Se Cd   1.300376e+00   1.804151e+00   2.124568e+00   3.259006e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.540087e+00   4.000000e+00   0.000000e+00   0.000000e+00
+S Se Te   1.450015e+00   2.297301e+00   1.726905e+00   3.086266e+01   1.200000e+00  -3.333333e-01   7.049600e+00   7.794685e-01   4.000000e+00   0.000000e+00   0.000000e+00
+S Se Zn   2.208390e+00   2.323783e+00   1.589241e+00   2.500815e+01   1.200000e+00  -3.333333e-01   7.049600e+00   4.643181e-01   4.000000e+00   0.000000e+00   0.000000e+00
+S Se Se   1.307592e+00   2.229392e+00   1.747782e+00   3.250000e+01   1.200000e+00  -3.333333e-01   7.049600e+00   6.932325e-01   4.000000e+00   0.000000e+00   0.000000e+00
+S Se Hg   1.531211e+00   2.025045e+00   1.833708e+00   3.003322e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.184541e+00   4.000000e+00   0.000000e+00   0.000000e+00
+S Se S   2.434871e+00   2.423171e+00   1.711097e+00   2.381670e+01   1.200000e+00  -3.333333e-01   7.917000e+00   1.049688e+00   4.000000e+00   0.000000e+00   0.000000e+00
+S Hg Cd   1.300376e+00   1.804151e+00   2.124568e+00   3.526684e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.540087e+00   4.000000e+00   0.000000e+00   0.000000e+00
+S Hg Te   1.450015e+00   2.297301e+00   1.726905e+00   3.339756e+01   1.200000e+00  -3.333333e-01   7.049600e+00   7.794685e-01   4.000000e+00   0.000000e+00   0.000000e+00
+S Hg Zn   2.208390e+00   2.323783e+00   1.589241e+00   2.706220e+01   1.200000e+00  -3.333333e-01   7.049600e+00   4.643181e-01   4.000000e+00   0.000000e+00   0.000000e+00
+S Hg Se   1.307592e+00   2.229392e+00   1.747782e+00   3.516939e+01   1.200000e+00  -3.333333e-01   7.049600e+00   6.932325e-01   4.000000e+00   0.000000e+00   0.000000e+00
+S Hg Hg   1.531211e+00   2.025045e+00   1.833708e+00   3.250000e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.184541e+00   4.000000e+00   0.000000e+00   0.000000e+00
+S Hg S   2.434871e+00   2.423171e+00   1.711097e+00   2.577288e+01   1.200000e+00  -3.333333e-01   7.917000e+00   1.049688e+00   4.000000e+00   0.000000e+00   0.000000e+00
+S S Cd   1.300376e+00   1.804151e+00   2.124568e+00   4.447203e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.540087e+00   4.000000e+00   0.000000e+00   0.000000e+00
+S S Te   1.450015e+00   2.297301e+00   1.726905e+00   4.211484e+01   1.200000e+00  -3.333333e-01   7.049600e+00   7.794685e-01   4.000000e+00   0.000000e+00   0.000000e+00
+S S Zn   2.208390e+00   2.323783e+00   1.589241e+00   3.412585e+01   1.200000e+00  -3.333333e-01   7.049600e+00   4.643181e-01   4.000000e+00   0.000000e+00   0.000000e+00
+S S Se   1.307592e+00   2.229392e+00   1.747782e+00   4.434914e+01   1.200000e+00  -3.333333e-01   7.049600e+00   6.932325e-01   4.000000e+00   0.000000e+00   0.000000e+00
+S S Hg   1.531211e+00   2.025045e+00   1.833708e+00   4.098300e+01   1.200000e+00  -3.333333e-01   7.049600e+00   1.184541e+00   4.000000e+00   0.000000e+00   0.000000e+00
+S S S   2.434871e+00   2.423171e+00   1.711097e+00   3.250000e+01   1.200000e+00  -3.333333e-01   7.917000e+00   1.049688e+00   4.000000e+00   0.000000e+00   0.000000e+00
--- a/examples/threebody/InP.vashishta
+++ b/examples/threebody/InP.vashishta
@ -0,0 +1,38 @@
+# DATE: 2015-10-14 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Branicio, Rino, Gan and Tsuzuki, J. Phys Condensed Matter 21 (2009) 095002
+#
+# Vashishta potential file for InP, Branicio, Rino, Gan and Tsuzuki, 
+# J. Phys Condensed Matter 21 (2009) 095002
+#
+# These entries are in LAMMPS "metal" units:
+#   H = eV*Angstroms^eta; Zi, Zj = |e| (e = electronic charge); 
+#   lambda1, lambda4, rc, r0, gamma = Angstroms; 
+#   D = eV*Angstroms^4; W = eV*Angstroms^6; B = eV; 
+#   other quantities are unitless
+
+# element1  element2  element3
+#           H  eta  Zi  Zj  lambda1  D  lambda4
+#           W  rc  B  gamma  r0  C  cos(theta)
+
+In  In  In  273.584  7  -1.21  -1.21  4.5  0.0  2.75
+            0.0  6.0  0.0  0.0  0.0  0.0  0.0
+
+P   P   P   1813.06  7  1.21  1.21  4.5  52.7067  2.75
+            0.0  6.0  0.0  0.0  0.0  0.0  -0.333333333333
+
+In  P   P   4847.09  9  1.21  -1.21  4.5  26.3533  2.75
+            270.105  6.0  4.34967  1.0  3.55  7.0  -0.333333333333
+
+P   In  In  4847.09  9  1.21  -1.21  4.5  26.3533  2.75
+            270.105  6.0  4.34967  1.0  3.55  7.0  -0.333333333333
+
+In  In  P   0.0  0.0  0.0  0.0  0.0  0.0  0.0
+            0.0  0.0  0.0  0.0  0.0  0.0  0.0
+
+In  P   In  0.0  0.0  0.0  0.0  0.0  0.0  0.0
+            0.0  0.0  0.0  0.0  0.0  0.0  0.0
+
+P   In  P   0.0  0.0  0.0  0.0  0.0  0.0  0.0
+            0.0  0.0  0.0  0.0  0.0  0.0  0.0
+
+P   P   In  0.0  0.0  0.0  0.0  0.0  0.0  0.0
+            0.0  0.0  0.0  0.0  0.0  0.0  0.0
--- a/examples/threebody/Si.sw
+++ b/examples/threebody/Si.sw
@ -0,0 +1,18 @@
+# DATE: 2007-06-11 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Stillinger and Weber,  Phys Rev B, 31, 5262, (1985)
+# Stillinger-Weber parameters for various elements and mixtures
+# multiple entries can be added to this file, LAMMPS reads the ones it needs
+# these entries are in LAMMPS "metal" units:
+#   epsilon = eV; sigma = Angstroms
+#   other quantities are unitless
+
+# format of a single entry (one or more lines):
+#   element 1, element 2, element 3, 
+#   epsilon, sigma, a, lambda, gamma, costheta0, A, B, p, q, tol
+
+# Here are the original parameters in metal units, for Silicon from:
+#
+# Stillinger and Weber,  Phys. Rev. B, v. 31, p. 5262, (1985)
+#
+
+Si Si Si 2.1683  2.0951  1.80  21.0  1.20  -0.333333333333
+         7.049556277  0.6022245584  4.0  0.0 0.0
--- a/examples/threebody/in.threebody
+++ b/examples/threebody/in.threebody
@ -0,0 +1,116 @@
+# Simple regression tests for threebody potentials
+
+# NOTE: These are not intended to represent real materials
+
+units           metal
+
+atom_style      atomic
+atom_modify     map array
+boundary        p p p
+atom_modify	sort 0 0.0
+
+# temperature
+
+variable t equal 1800.0
+
+# cubic diamond unit cell
+
+variable a equal 5.431
+lattice         custom $a               &
+                a1 1.0 0.0 0.0          &
+                a2 0.0 1.0 0.0          &
+                a3 0.0 0.0 1.0          &
+                basis 0.0 0.0 0.0       &
+                basis 0.0 0.5 0.5       &
+                basis 0.5 0.0 0.5       &
+                basis 0.5 0.5 0.0       &
+                basis 0.25 0.25 0.25    &
+                basis 0.25 0.75 0.75    &
+                basis 0.75 0.25 0.75    &
+                basis 0.75 0.75 0.25
+
+region          myreg block     0 4 &
+                                0 4 &
+                                0 4
+
+create_box      8 myreg
+create_atoms    1 region myreg &
+		basis 1 1  &
+		basis 2 2  &
+		basis 3 3  &
+		basis 4 4  &
+		basis 5 5  &
+		basis 6 6  &
+		basis 7 7  &
+		basis 8 8
+
+mass            *       28.06
+
+velocity 	all create $t 5287287 mom yes rot yes dist gaussian
+
+# Equilibrate using Stillinger-Weber model for silicon
+
+pair_style      sw
+pair_coeff 	* * Si.sw Si Si Si Si Si Si Si Si
+
+thermo          10
+fix             1 all nvt temp $t $t 0.1
+fix_modify 	1 energy yes
+timestep        1.0e-3
+neighbor        1.0 bin
+neigh_modify    every 1 delay 10 check yes
+run             100
+
+write_restart	restart.equil
+
+# Test Stillinger-Weber model for Cd/Te/Zn/Se/Hg/S
+
+clear
+read_restart	restart.equil
+
+pair_style      sw
+pair_coeff 	* * CdTeZnSeHgS0.sw Cd Zn Hg Cd Te S Se Te
+
+thermo          10
+fix             1 all nvt temp $t $t 0.1
+fix_modify 	1 energy yes
+timestep        1.0e-3
+neighbor        1.0 bin
+neigh_modify    every 1 delay 10 check yes
+run             100
+
+# Test Vashishta model for In/P
+
+clear
+read_restart	restart.equil
+
+pair_style      vashishta
+pair_coeff 	* * InP.vashishta In In In In P P P P
+
+thermo          10
+fix             1 all nvt temp $t $t 0.1
+fix_modify 	1 energy yes
+timestep        1.0e-3
+neighbor        1.0 bin
+neigh_modify    every 1 delay 10 check yes
+run             100
+
+# Test Tersoff model for B/N/C 
+
+clear
+read_restart	restart.equil
+
+variable	fac equal 0.6
+change_box 	all x scale ${fac} y scale ${fac} z scale ${fac} remap
+
+pair_style      tersoff
+pair_coeff 	* * BNC.tersoff N N N C B B C B
+
+thermo          10
+fix             1 all nvt temp $t $t 0.1
+fix_modify 	1 energy yes
+timestep        1.0e-3
+neighbor        1.0 bin
+neigh_modify    every 1 delay 10 check yes
+run             100
+
--- a/potentials/CdTe.sw
+++ b/potentials/CdTe.sw
@ -18,9 +18,11 @@
 # sqrt(lambda_ij*epsilon_ij*lambda_ik*epsilon_ik)/lambda_ik, and the
 # results are directly entered in this table. Obviously, this
 # conversion does not change the two-body parameters epsilon_ijj. 
-# All other ik pair parameters are entered on the i*k line, where *
-# can be any species. This is consistent with the requirement of
-# the ik parameter being on the ikk line.
+
+# The twobody ik pair parameters are entered on the i*k lines, where *
+# can be any species. This is consistent with the LAMMPS requirement
+# that twobody ik parameters be defined on the ikk line. Entries on all
+# the other i*k lines are ignored by LAMMPS

 # These entries are in LAMMPS "metal" units: epsilon = eV;
 # sigma = Angstroms; other quantities are unitless
--- a/potentials/CdTeZnSeHgS0.sw
+++ b/potentials/CdTeZnSeHgS0.sw
@ -1,9 +1,17 @@
 ### DATE: 2013-08-09 CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, CITATION: Zhou, Ward, Martin, van Swol, Cruz-Campa, and D. Zubia, Phys. Rev. B, 88, 085309 (2013).
 #
-# Note that the way the parameters can be entered is not unique. As one way, we assume that eps_ijk is equal to eps_ik and lambda_ijk is equal to
-# sqrt(lambda_ij*eps_ij*lambda_ik*eps_ik)/eps_ik, and all other parameters in the ijk line are for ik.
+# Note that the way the parameters can be entered is not unique.
+# As one way, we assume that eps_ijk is equal to eps_ik and
+# lambda_ijk is equal to sqrt(lambda_ij*eps_ij*lambda_ik*eps_ik)/eps_ik,
+# and all other parameters in the ijk line are for ik.
+#
+# The twobody ik pair parameters are entered on the i*k lines, where *
+# can be any species. This is consistent with the LAMMPS requirement
+# that twobody ik parameters be defined on the ikk line. Entries on all
+# the other i*k lines are ignored by LAMMPS
 #  
-# These entries are in LAMMPS "metal" units: epsilon = eV; sigma = Angstroms; other quantities are unitless;
+# These entries are in LAMMPS "metal" units: epsilon = eV;
+# sigma = Angstroms; other quantities are unitless
 #
 # cutoff distance = 4.632
 #               eps          sigma            a            lambda          gamma       cos(theta)         A              B              p              q             tol
--- a/src/.gitignore
+++ b/src/.gitignore
@ -976,6 +976,8 @@
 /fix_ttm_mod.h
 /pair_born_coul_long_cs.cpp
 /pair_born_coul_long_cs.h
+/pair_born_coul_dsf_cs.cpp
+/pair_born_coul_dsf_cs.h
 /pair_buck_coul_long_cs.cpp
 /pair_buck_coul_long_cs.h
 /pair_coul_long_cs.cpp
--- a/src/ASPHERE/compute_temp_asphere.cpp
+++ b/src/ASPHERE/compute_temp_asphere.cpp
@ -38,7 +38,8 @@ enum{ROTATE,ALL};
 /* ---------------------------------------------------------------------- */

 ComputeTempAsphere::ComputeTempAsphere(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg)
+  Compute(lmp, narg, arg),
+  id_bias(NULL), tbias(NULL), avec(NULL)
 {
  if (narg < 3) error->all(FLERR,"Illegal compute temp/asphere command");

--- a/src/ASPHERE/pair_gayberne.cpp
+++ b/src/ASPHERE/pair_gayberne.cpp
@ -297,8 +297,8 @@ void PairGayBerne::coeff(int narg, char **arg)
  if (!allocated) allocate();

  int ilo,ihi,jlo,jhi;
-  force->bounds(arg[0],atom->ntypes,ilo,ihi);
-  force->bounds(arg[1],atom->ntypes,jlo,jhi);
+  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);

  double epsilon_one = force->numeric(FLERR,arg[2]);
  double sigma_one = force->numeric(FLERR,arg[3]);
--- a/src/ASPHERE/pair_line_lj.cpp
+++ b/src/ASPHERE/pair_line_lj.cpp
@ -371,8 +371,8 @@ void PairLineLJ::coeff(int narg, char **arg)
  if (!allocated) allocate();

  int ilo,ihi,jlo,jhi;
-  force->bounds(arg[0],atom->ntypes,ilo,ihi);
-  force->bounds(arg[1],atom->ntypes,jlo,jhi);
+  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);

  double size_itype = force->numeric(FLERR,arg[2]);
  double size_jtype = force->numeric(FLERR,arg[3]);
--- a/src/ASPHERE/pair_resquared.cpp
+++ b/src/ASPHERE/pair_resquared.cpp
@ -269,8 +269,8 @@ void PairRESquared::coeff(int narg, char **arg)
  if (!allocated) allocate();

  int ilo,ihi,jlo,jhi;
-  force->bounds(arg[0],atom->ntypes,ilo,ihi);
-  force->bounds(arg[1],atom->ntypes,jlo,jhi);
+  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);

  double epsilon_one = force->numeric(FLERR,arg[2]);
  double sigma_one = force->numeric(FLERR,arg[3]);
--- a/src/ASPHERE/pair_tri_lj.cpp
+++ b/src/ASPHERE/pair_tri_lj.cpp
@ -442,8 +442,8 @@ void PairTriLJ::coeff(int narg, char **arg)
  if (!allocated) allocate();

  int ilo,ihi,jlo,jhi;
-  force->bounds(arg[0],atom->ntypes,ilo,ihi);
-  force->bounds(arg[1],atom->ntypes,jlo,jhi);
+  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);

  double epsilon_one = force->numeric(FLERR,arg[2]);
  double sigma_one = force->numeric(FLERR,arg[3]);
--- a/src/BODY/body_nparticle.cpp
+++ b/src/BODY/body_nparticle.cpp
@ -28,7 +28,7 @@ enum{SPHERE,LINE,TRI};           // also in DumpImage
 /* ---------------------------------------------------------------------- */

 BodyNparticle::BodyNparticle(LAMMPS *lmp, int narg, char **arg) :
-  Body(lmp, narg, arg)
+  Body(lmp, narg, arg), imflag(NULL), imdata(NULL)
 {
  if (narg != 3) error->all(FLERR,"Invalid body nparticle command");

--- a/src/BODY/compute_body_local.cpp
+++ b/src/BODY/compute_body_local.cpp
@ -33,7 +33,7 @@ enum{ID,TYPE,INDEX};
 /* ---------------------------------------------------------------------- */

 ComputeBodyLocal::ComputeBodyLocal(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg)
+  Compute(lmp, narg, arg), which(NULL), index(NULL), avec(NULL), bptr(NULL)
 {
  if (narg < 4) error->all(FLERR,"Illegal compute body/local command");

--- a/src/BODY/compute_temp_body.cpp
+++ b/src/BODY/compute_temp_body.cpp
@ -37,7 +37,7 @@ enum{ROTATE,ALL};
 /* ---------------------------------------------------------------------- */

 ComputeTempBody::ComputeTempBody(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg)
+  Compute(lmp, narg, arg), id_bias(NULL), tbias(NULL), avec(NULL)
 {
  if (narg < 3) error->all(FLERR,"Illegal compute temp/body command");

--- a/src/BODY/pair_body.cpp
+++ b/src/BODY/pair_body.cpp
@ -388,8 +388,8 @@ void PairBody::coeff(int narg, char **arg)
  if (!allocated) allocate();

  int ilo,ihi,jlo,jhi;
-  force->bounds(arg[0],atom->ntypes,ilo,ihi);
-  force->bounds(arg[1],atom->ntypes,jlo,jhi);
+  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);

  double epsilon_one = force->numeric(FLERR,arg[2]);
  double sigma_one = force->numeric(FLERR,arg[3]);
--- a/src/CLASS2/angle_class2.cpp
+++ b/src/CLASS2/angle_class2.cpp
@ -271,7 +271,7 @@ void AngleClass2::coeff(int narg, char **arg)
  if (!allocated) allocate();

  int ilo,ihi;
-  force->bounds(arg[0],atom->nangletypes,ilo,ihi);
+  force->bounds(FLERR,arg[0],atom->nangletypes,ilo,ihi);

  int count = 0;

--- a/src/CLASS2/bond_class2.cpp
+++ b/src/CLASS2/bond_class2.cpp
@ -132,7 +132,7 @@ void BondClass2::coeff(int narg, char **arg)
  if (!allocated) allocate();

  int ilo,ihi;
-  force->bounds(arg[0],atom->nbondtypes,ilo,ihi);
+  force->bounds(FLERR,arg[0],atom->nbondtypes,ilo,ihi);

  double r0_one = force->numeric(FLERR,arg[1]);
  double k2_one = force->numeric(FLERR,arg[2]);
--- a/src/CLASS2/dihedral_class2.cpp
+++ b/src/CLASS2/dihedral_class2.cpp
@ -640,7 +640,7 @@ void DihedralClass2::coeff(int narg, char **arg)
  if (!allocated) allocate();

  int ilo,ihi;
-  force->bounds(arg[0],atom->ndihedraltypes,ilo,ihi);
+  force->bounds(FLERR,arg[0],atom->ndihedraltypes,ilo,ihi);

  int count = 0;

--- a/src/CLASS2/improper_class2.cpp
+++ b/src/CLASS2/improper_class2.cpp
@ -529,7 +529,7 @@ void ImproperClass2::coeff(int narg, char **arg)
  if (!allocated) allocate();

  int ilo,ihi;
-  force->bounds(arg[0],atom->nimpropertypes,ilo,ihi);
+  force->bounds(FLERR,arg[0],atom->nimpropertypes,ilo,ihi);

  int count = 0;

--- a/src/CLASS2/pair_lj_class2.cpp
+++ b/src/CLASS2/pair_lj_class2.cpp
@ -189,8 +189,8 @@ void PairLJClass2::coeff(int narg, char **arg)
  if (!allocated) allocate();

  int ilo,ihi,jlo,jhi;
-  force->bounds(arg[0],atom->ntypes,ilo,ihi);
-  force->bounds(arg[1],atom->ntypes,jlo,jhi);
+  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);

  double epsilon_one = force->numeric(FLERR,arg[2]);
  double sigma_one = force->numeric(FLERR,arg[3]);
--- a/Show More
+++ b/Show More
Author	SHA1	Message	Date
Steve Plimpton	9806da69f3	Stan bug fixes for fix reaxc/bonds/kk	2016-11-09 15:47:50 -07:00
sjplimp	bfea3dce7d	Merge pull request #268 from arielzn/born_dsf pair styles born/coul/dsf and born/coul/dsf/cs added	2016-11-09 11:57:09 -07:00
sjplimp	eef862ee1c	Merge pull request #267 from akohlmey/pager-help use pager for help message, if connected to stdout	2016-11-09 11:53:43 -07:00
sjplimp	0cc2fbf1d6	Merge pull request #266 from andeplane/IP_USER_OMP Initializing pointers in USER-OMP	2016-11-09 11:52:05 -07:00
sjplimp	ae00666994	Merge pull request #265 from andeplane/IP_DIFF_DPD Initializing pointers in USER-DIFFRACTION and USER-DPD	2016-11-09 11:51:53 -07:00
sjplimp	51b3b5fb35	Merge pull request #264 from andeplane/IP_SNAP_SRD Initialize pointers in SNAP and SRD	2016-11-09 11:51:44 -07:00
sjplimp	176f2c3aa1	Merge pull request #263 from andeplane/IP_RIGID_SHOCK Initialize pointers in RIGID and SHOCK	2016-11-09 11:51:36 -07:00
sjplimp	3f71bfb185	Merge pull request #262 from andeplane/IP_PERI_QEQ_REPLICA Initializing pointers in PERI, QEQ and REPLICA	2016-11-09 11:51:25 -07:00
sjplimp	cf3ab51679	Merge pull request #261 from andeplane/IP_MISC_MOLECULE Initialized pointers in MISC and MOLECULE	2016-11-09 11:51:09 -07:00
sjplimp	59922f894b	Merge pull request #260 from andeplane/IP_MANYBODY_MC Initialize pointers in MANYBODY and MC	2016-11-09 11:51:01 -07:00
sjplimp	5e2b9d8bf3	Merge pull request #259 from andeplane/IP_KSPACE Initialize pointers in KSPACE	2016-11-09 11:50:50 -07:00
sjplimp	2d132cad6b	Merge pull request #258 from andeplane/IP_GRANULAR Initialize pointers in GRANULAR	2016-11-09 11:50:41 -07:00
sjplimp	ef6801f8bf	Merge pull request #257 from andeplane/IP_CORESHELL Initialize pointers in CORESHELL	2016-11-09 11:50:31 -07:00
sjplimp	c81a723642	Merge pull request #256 from andeplane/IP_BODY Initialized pointers in BODY	2016-11-09 11:50:23 -07:00
sjplimp	f9eb2a99ce	Merge pull request #255 from andeplane/IP_ASPHERE Initialize pointers in ASPHERE	2016-11-09 11:50:11 -07:00
sjplimp	16a02ef27d	Merge pull request #254 from andeplane/IP_root Initialized pointers in src folder	2016-11-09 11:47:21 -07:00
Steve Plimpton	2c801320c2	fixed links in Section_intro.txt	2016-11-09 11:46:10 -07:00
arielzn	9de1a2a08f	added input using born/coul/dsf/cs to examples/coreshell	2016-11-08 18:27:44 +01:00
arielzn	cdb5d47e9f	add FLERR argument to force->bounds() in born/coul/dsf	2016-11-08 18:24:54 +01:00
Steve Plimpton	a23b287a7a	sync with SVN for creation of stable release	2016-11-08 09:05:50 -07:00
Steve Plimpton	31204aab6a	sync with SVN	2016-11-08 08:57:51 -07:00
arielzn	25e7d074cf	documentation added for born/coul/dsf and born/coul/dsf/cs styles	2016-11-08 16:51:54 +01:00
arielzn	667f4dfe28	pair style born/coul/dsf added with its coreshell version	2016-11-08 11:32:38 +01:00
Axel Kohlmeyer	21694ca3a8	improve help and it through a pager, when screen == stdout	2016-11-07 17:10:12 -05:00
Axel Kohlmeyer	9b910d5511	make name of the actual executable (i.e. arg[0]) accessible	2016-11-07 17:07:40 -05:00
Anders Hafreager	054ab6bff3	Initializing pointers in USER-OMP	2016-11-07 21:07:10 +01:00
Anders Hafreager	616420cda8	Initializing pointers in USER-DIFFRACTION and USER-DPD	2016-11-07 20:51:36 +01:00
Anders Hafreager	fb3ac9afba	Initialize pointers in SNAP and SRD	2016-11-07 20:30:38 +01:00
Anders Hafreager	7cd7cda2d4	Initialize pointers in RIGID and SHOCK	2016-11-07 20:22:04 +01:00
Anders Hafreager	db0524278a	Initializing pointers in PERI, QEQ and REPLICA	2016-11-07 19:58:27 +01:00
Anders Hafreager	1ff75eaba2	Initialized pointers in MISC and MOLECULE	2016-11-07 17:15:48 +01:00
Anders Hafreager	30dede867a	Initialize pointers in MANYBODY and MC	2016-11-07 17:02:32 +01:00
Anders Hafreager	a5c6104d64	Initialize pointers in KSPACE	2016-11-07 16:54:59 +01:00
Anders Hafreager	c5869bdee2	Initialize pointers in GRANULAR	2016-11-07 16:33:50 +01:00
Anders Hafreager	e7a2c6b5d1	Initialize pointers in CORESHELL	2016-11-07 16:26:16 +01:00
Anders Hafreager	06959a9c59	Initialized pointers in BODY	2016-11-07 16:21:08 +01:00
Anders Hafreager	cd65d44d95	Initialize pointers in ASPHERE	2016-11-07 16:15:39 +01:00
Anders Hafreager	45f2e86dd6	NULLed ptrs in files	2016-11-07 16:07:37 +01:00
Anders Hafreager	f8226e8ae5	NULL ptrs in dump_custom and dump_image	2016-11-07 15:56:47 +01:00
Anders Hafreager	b221b15d24	NULLing ptrs in comm_brick and dump*.cpp	2016-11-07 15:50:18 +01:00
sjplimp	77bbf03f0f	Merge pull request #252 from akohlmey/preinstalled-vs-scm remove the misleading "(which it is by default)" from several doc files	2016-11-04 10:59:06 -06:00
sjplimp	7cff08ca0a	Merge pull request #249 from lammps/unstable Incorporate merge commits from "unstable" into "master"	2016-11-04 10:58:55 -06:00
sjplimp	f0131393e0	Merge pull request #248 from akohlmey/collected-small-fixes collected small bugfixes and updates	2016-11-04 10:58:42 -06:00
sjplimp	32e0a58343	Merge pull request #247 from akohlmey/bounds-error-with-code-line Propagate error error locations for a few more utility functions	2016-11-04 10:58:14 -06:00
sjplimp	60908eeab4	Merge pull request #246 from akohlmey/manybody-short-neighbor-list Manybody short neighbor list	2016-11-04 10:57:43 -06:00
sjplimp	8214555b29	Merge pull request #244 from ketankhare/patch-2 Enable write_data for dihedral style fourier	2016-11-04 10:57:20 -06:00
Steve Plimpton	f48b71f46b	added examples/threebody, fix reaxc/speceies/kk	2016-11-04 10:56:04 -06:00
Axel Kohlmeyer	6cc4eb19af	remove the misleading "(which it is by default)" from several doc files	2016-11-04 12:20:17 -04:00
Axel Kohlmeyer	7d23a0737e	add thorough checking for valid arguments to -partition or -p	2016-11-04 00:42:23 -04:00
Axel Kohlmeyer	02510ec321	add temporary force accumulation to local variables for vashishta styles	2016-11-02 22:32:30 -04:00
Axel Kohlmeyer	33140e5004	accumulate forces in temporary local variables for tersoff	2016-11-02 22:16:53 -04:00
Axel Kohlmeyer	639fb6f444	use local variables for more efficient force accumulation	2016-11-02 17:20:56 -04:00
Axel Kohlmeyer	b156771721	build short neighbor list for sw on based on ij parameters only	2016-11-02 17:09:32 -04:00
Axel Kohlmeyer	5d787f7f16	avoid tiny memory leak, when the restart command is specified multiple times	2016-11-01 21:39:12 -04:00
Axel Kohlmeyer	c8f4b55588	avoid uninitialized data for using ewald/disp with lj only	2016-11-01 16:48:30 -04:00
Axel Kohlmeyer	e13e4031cf	avoid memory leak in pppm/disp/omp	2016-11-01 16:48:00 -04:00
Axel Kohlmeyer	782a328080	avoid memory leaks when using kspace solvers for lennard-jones	2016-11-01 14:55:13 -04:00
Axel Kohlmeyer	e81ae21dbd	do not access uninitialized data for ewald/disp and pppm/disp	2016-11-01 14:54:16 -04:00
Axel Kohlmeyer	7fdd6e2807	remove work repetitions for 'the'	2016-11-01 11:40:07 -04:00
Axel Kohlmeyer	2e0d304c7e	remove word repetitions for 'a'	2016-11-01 11:36:11 -04:00
Axel Kohlmeyer	c4b86a25a7	Merge branch 'master' into manybody-short-neighbor-list	2016-10-28 11:12:21 -04:00
Axel Kohlmeyer	218e121b41	Merge branch 'master' into bounds-error-with-code-line	2016-10-28 11:11:28 -04:00
Axel Kohlmeyer	93d393aa69	permission cleanup in tools folder	2016-10-28 10:48:35 -04:00
Axel Kohlmeyer	4216be49f3	Merge branch 'master' into collected-small-fixes	2016-10-28 10:46:33 -04:00
Axel Kohlmeyer	c3a1e72183	Version 27 Oct 2016	2016-10-27 11:40:36 -04:00
Axel Kohlmeyer	f9a9e27f5a	add error location propagation to atom->set_mass() and atom->check_mass()	2016-10-26 16:01:40 -04:00
Axel Kohlmeyer	35753b8f08	add error location propagation to force->bounds() and force->boundsbig()	2016-10-26 15:53:02 -04:00
Axel Kohlmeyer	f028a9a967	region cylinder is compatible with open_faces[2], so do not disallow it.	2016-10-26 15:04:18 -04:00
Axel Kohlmeyer	ef9f7c818e	fix off-by-one bug in buffer re-allocator	2016-10-26 10:14:08 -04:00
Axel Kohlmeyer	8e61bed2d8	add USER-OMP variant of manybody short neighbor list	2016-10-26 09:51:52 -04:00
Axel Kohlmeyer	3267b34590	simplify short neighbor list implementation. remove unneeded class member	2016-10-26 09:29:27 -04:00
Axel Kohlmeyer	0a417b4016	add short neighbor list support to pair style tersoff	2016-10-26 07:06:38 -04:00
Axel Kohlmeyer	399c0af150	consistent short neighbor list for vashishta and vashishta/table	2016-10-25 23:46:25 -04:00
Axel Kohlmeyer	e8b3f79690	fully tested multi-element compatible short neighbor list for Stillinger-Weber	2016-10-25 23:18:14 -04:00
ketankhare	7f3f5e8c38	Clean whitespace	2016-10-25 14:46:44 -04:00
ketankhare	f350500e69	Enable write_data	2016-10-25 14:43:12 -04:00
ketankhare	d7c77a419d	Enable write_data for dihedral_fourier	2016-10-25 14:36:18 -04:00
Axel Kohlmeyer	d2da0fabb4	Version 20 Oct 2016	2016-10-19 15:29:13 -04:00
Axel Kohlmeyer	13ce1037f2	Version 18 Oct 2016	2016-10-18 15:46:56 -04:00
Axel Kohlmeyer	fa984b2c3b	Version 13 Oct 2016	2016-10-13 19:56:33 -04:00
Axel Kohlmeyer	8540a9f038	Version 11 Oct 2016	2016-10-11 17:10:24 -04:00
Axel Kohlmeyer	13b6eb1bae	Version 6 Oct 2016	2016-10-06 19:12:58 -04:00
Axel Kohlmeyer	d80a9def17	Version 5 Oct 2016	2016-10-05 18:49:08 -04:00
Axel Kohlmeyer	be4734bdce	Version 30 Sep 2016	2016-09-30 11:57:15 -04:00
Axel Kohlmeyer	2551619b07	Version 29 Sep 2016	2016-09-29 10:55:26 -04:00
Axel Kohlmeyer	d8bf149edc	Version 28 Sep 2016	2016-09-29 10:55:18 -04:00
Axel Kohlmeyer	473b12ded4	Version 26 Sep 2016	2016-09-29 10:55:10 -04:00
Axel Kohlmeyer	27c3149590	Version 21 Sep 2016	2016-09-29 10:54:59 -04:00
Axel Kohlmeyer	3b408d71fe	Version 20 Sep 2016	2016-09-29 10:53:40 -04:00