fix issue with rRESPA inner/middle neighbor lists

This commit is contained in:
Steve Plimpton 2017-06-21 15:12:51 -06:00
parent e69ef56f10
commit 1fc2eb1e3e
4 changed files with 11 additions and 4 deletions

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@ -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

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@ -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

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@ -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:]

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@ -1268,9 +1268,11 @@ void Neighbor::morph_copy()
if (irq->ghost && !jrq->ghost) continue;
// do not copy from a history list
// do not copy from a history list or a respa middle/inner list
if (jrq->history) continue;
if (jrq->respamiddle) continue;
if (jrq->respainner) continue;
// these flags must be same,
// else 2 lists do not store same pairs