Commit 7a4a5698 authored by sjplimp's avatar sjplimp Committed by GitHub
Browse files

Merge pull request #540 from lammps/neighrespa 

fix issue with rRESPA inner/middle neighbor lists
parents 4fc3f4f7 b0ddabbc

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/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:]

examples/USER/misc/filter_corotate/in.bpti

+1 −1
Original line number Diff line number Diff line
@@ -28,7 +28,7 @@ thermo 100 
thermo_style    multi

timestep	8



run_style respa 3 2 8 bond 1 pair 2 kspace 3

run_style respa 3 2 8 bond 1 dihedral 2 pair 2 kspace 3



velocity        all create 200.0 12345678 dist uniform

#dump            dump1 all atom 100 4pti.dump

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