Commit c081d383 authored by Stefan Paquay's avatar Stefan Paquay
Browse files

Merge branch 'master' of https://www.github.com/lammps/lammps

parents f47aaa5f 7a4a5698

doc/src/compute_pair_local.txt

+3 −1
Original line number Diff line number Diff line
@@ -76,7 +76,9 @@ command for the types of the two atoms is used. For the {radius} 
setting, the sum of the radii of the two particles is used as a

cutoff.  For example, this is appropriate for granular particles which

only interact when they are overlapping, as computed by "granular pair

styles"_pair_gran.txt.

styles"_pair_gran.txt.  Note that if a granular model defines atom

types such that all particles of a specific type are monodisperse

(same diameter), then the two settings are effectively identical.



Note that as atoms migrate from processor to processor, there will be

no consistent ordering of the entries within the local vector or array

doc/src/compute_property_local.txt

+3 −0
Original line number Diff line number Diff line
@@ -79,6 +79,9 @@ the two atoms is used. For the {radius} setting, the sum of the radii 
of the two particles is used as a cutoff.  For example, this is

appropriate for granular particles which only interact when they are

overlapping, as computed by "granular pair styles"_pair_gran.html.

Note that if a granular model defines atom types such that all

particles of a specific type are monodisperse (same diameter), then

the two settings are effectively identical.



If the inputs are bond, angle, etc attributes, the local data is

generated by looping over all the atoms owned on a processor and

doc/src/dihedral_charmm.txt

+9 −1
Original line number Diff line number Diff line
@@ -138,7 +138,15 @@ more instructions on how to use the accelerated styles effectively. 


[Restrictions:]



This dihedral style can only be used if LAMMPS was built with the

When using run_style "respa"_run_style.html, these dihedral styles

must be assigned to the same r-RESPA level as {pair} or {outer}.



When used in combination with CHARMM pair styles, the 1-4

"special_bonds"_special_bonds.html scaling factors must be set to 0.0.

Otherwise non-bonded contributions for these 1-4 pairs will be

computed multiple times.



These dihedral styles can only be used if LAMMPS was built with the

MOLECULE package.  See the "Making

LAMMPS"_Section_start.html#start_3 section for more info on packages.

doc/src/fix_ti_spring.txt

+5 −1
Original line number Diff line number Diff line
@@ -144,7 +144,11 @@ this fix. 


"fix spring"_fix_spring.html, "fix adapt"_fix_adapt.html



[Restrictions:] none

[Restrictions:]



This fix is part of the USER-MISC package. It is only enabled if

LAMMPS was built with that package. See the "Making

LAMMPS"_Section_start.html#start_3 section for more info.



[Default:]

doc/src/run_style.txt

+2 −2
Original line number Diff line number Diff line
@@ -17,7 +17,7 @@ style = {verlet} or {verlet/split} or {respa} or {respa/omp} :ulb,l 
  {verlet/split} args = none

  {respa} args = N n1 n2 ... keyword values ...

    N = # of levels of rRESPA

    n1, n2, ... = loop factor between rRESPA levels (N-1 values)

    n1, n2, ... = loop factors between rRESPA levels (N-1 values)

    zero or more keyword/value pairings may be appended to the loop factors

    keyword = {bond} or {angle} or {dihedral} or {improper} or

              {pair} or {inner} or {middle} or {outer} or {hybrid} or {kspace}
@@ -55,7 +55,7 @@ style = {verlet} or {verlet/split} or {respa} or {respa/omp} :ulb,l 


run_style verlet

run_style respa 4 2 2 2 bond 1 dihedral 2 pair 3 kspace 4

run_style respa 4 2 2 2 bond 1 dihedral 2 inner 3 5.0 6.0 outer 4 kspace 4 :pre

run_style respa 4 2 2 2 bond 1 dihedral 2 inner 3 5.0 6.0 outer 4 kspace 4

run_style respa 3 4 2 bond 1 hybrid 2 2 1 kspace 3 :pre



[Description:]

CRA Git | Maintained and supported by SUSTech CRA and CCSE