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Per-atom virial is not yet supported with pppm/dipole

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This commit is contained in:
Stan Moore
2019-05-21 10:16:13 -06:00
parent 95ab056576
commit 2fbc4f504d
6 changed files with 19 additions and 7 deletions
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3
src/KSPACE/ewald_dipole.cpp
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@ -12,8 +12,7 @@
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing authors: Julien Tranchida (SNL)
Stan Moore (SNL)
Contributing authors: Julien Tranchida (SNL), Stan Moore (SNL)
------------------------------------------------------------------------- */
#include <mpi.h>

1
src/KSPACE/ewald_dipole_spin.cpp
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@ -13,7 +13,6 @@
/* ----------------------------------------------------------------------
Contributing authors: Julien Tranchida (SNL)
Stan Moore (SNL)
------------------------------------------------------------------------- */
#include <mpi.h>

7
src/KSPACE/pppm_dipole.cpp
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@ -12,8 +12,7 @@
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Stan Moore (SNL)
Julien Tranchida (SNL)
Contributing authors: Stan Moore (SNL), Julien Tranchida (SNL)
------------------------------------------------------------------------- */
#include <mpi.h>
@ -441,6 +440,10 @@ void PPPMDipole::compute(int eflag, int vflag)
else evflag = evflag_atom = eflag_global = vflag_global =
eflag_atom = vflag_atom = 0;
if (vflag_atom)
error->all(FLERR,"Cannot (yet) compute per-atom virial "
"with kspace style pppm/dipole"
if (evflag_atom && !peratom_allocate_flag) {
allocate_peratom();
cg_peratom_dipole->ghost_notify();

4
src/KSPACE/pppm_dipole.h
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@ -160,6 +160,10 @@ E: PPPM grid stencil extends beyond nearest neighbor processor
This is not allowed if the kspace_modify overlap setting is no.
E: Cannot (yet) compute per-atom virial with kspace style pppm/dipole
This feature is not yet supported.
E: KSpace accuracy must be > 0
The kspace accuracy designated in the input must be greater than zero.

7
src/KSPACE/pppm_dipole_spin.cpp
View File

@ -12,8 +12,7 @@
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Stan Moore (SNL)
Julien Tranchida (SNL)
Contributing author: Julien Tranchida (SNL)
------------------------------------------------------------------------- */
#include <mpi.h>
@ -300,6 +299,10 @@ void PPPMDipoleSpin::compute(int eflag, int vflag)
else evflag = evflag_atom = eflag_global = vflag_global =
eflag_atom = vflag_atom = 0;
if (vflag_atom)
error->all(FLERR,"Cannot (yet) compute per-atom virial "
"with kspace style pppm/dipole/spin"
if (evflag_atom && !peratom_allocate_flag) {
allocate_peratom();
cg_peratom_dipole->ghost_notify();

4
src/KSPACE/pppm_dipole_spin.h
View File

@ -119,6 +119,10 @@ E: PPPM grid stencil extends beyond nearest neighbor processor
This is not allowed if the kspace_modify overlap setting is no.
E: Cannot (yet) compute per-atom virial with kspace style pppm/dipole/spin
This feature is not yet supported.
E: KSpace accuracy must be > 0
The kspace accuracy designated in the input must be greater than zero.