ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

error out in compute ave/sphere/atom and efield/wolf/atom with multi-cutoff neighborlists

Browse Source
This commit is contained in:
Axel Kohlmeyer
2024-03-03 12:46:20 -05:00
parent 2809428fe2
commit 372260ec77
4 changed files with 13 additions and 2 deletions
Download Patch File Download Diff File Expand all files Collapse all files

2
doc/src/compute_ave_sphere_atom.rst
View File

@ -102,6 +102,8 @@ This compute is part of the EXTRA-COMPUTE package. It is only enabled
if LAMMPS was built with that package. See the :doc:`Build package if LAMMPS was built with that package. See the :doc:`Build package
<Build_package>` page for more info. <Build_package>` page for more info.
This compute requires :doc:`neighbor styles 'bin' or 'nsq' <neighbor>`.
Related commands Related commands
"""""""""""""""" """"""""""""""""

2
doc/src/compute_efield_wolf_atom.rst
View File

@ -106,6 +106,8 @@ Restrictions
This compute is part of the EXTRA-COMPUTE package. It is only enabled if This compute is part of the EXTRA-COMPUTE package. It is only enabled if
LAMMPS was built with that package. LAMMPS was built with that package.
This compute requires :doc:`neighbor styles 'bin' or 'nsq' <neighbor>`.
Related commands Related commands
"""""""""""""""" """"""""""""""""

5
src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp
View File

@ -33,7 +33,7 @@
#include <cstring> #include <cstring>
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace MathConst; using MathConst::MY_PI;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
@ -108,6 +108,9 @@ void ComputeAveSphereAtom::init()
else else
volume = MY_PI * cutsq; volume = MY_PI * cutsq;
if ((neighbor->style == Neighbor::MULTI) || (neighbor->style == Neighbor::MULTI_OLD))
error->all(FLERR, "Compute ave/sphere/atom requires neighbor style 'bin' or 'nsq'");
// need an occasional full neighbor list // need an occasional full neighbor list
auto req = neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL); auto req = neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL);

6
src/EXTRA-COMPUTE/compute_efield_wolf_atom.cpp
View File

@ -92,7 +92,11 @@ void ComputeEfieldWolfAtom::init()
if (atom->mu_flag && (comm->me == 0)) if (atom->mu_flag && (comm->me == 0))
error->warning(FLERR, "Compute efield/wolf/atom does not support per-atom dipoles"); error->warning(FLERR, "Compute efield/wolf/atom does not support per-atom dipoles");
// need an occasional full neighbor list if ((neighbor->style == Neighbor::MULTI) || (neighbor->style == Neighbor::MULTI_OLD))
error->all(FLERR, "Compute efield/wolf/atom requires neighbor style 'bin' or 'nsq'");
// request an occasional full neighbor list
auto req = neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL); auto req = neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL);
if (cutoff_flag) req->set_cutoff(cutoff); if (cutoff_flag) req->set_cutoff(cutoff);