Loading src/KSPACE/ewald_dipole.cpp +1 −2 Original line number Original line Diff line number Diff line Loading @@ -12,8 +12,7 @@ ------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- /* ---------------------------------------------------------------------- Contributing authors: Julien Tranchida (SNL) Contributing authors: Julien Tranchida (SNL), Stan Moore (SNL) Stan Moore (SNL) ------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */ #include <mpi.h> #include <mpi.h> Loading src/KSPACE/ewald_dipole_spin.cpp +0 −1 Original line number Original line Diff line number Diff line Loading @@ -13,7 +13,6 @@ /* ---------------------------------------------------------------------- /* ---------------------------------------------------------------------- Contributing authors: Julien Tranchida (SNL) Contributing authors: Julien Tranchida (SNL) Stan Moore (SNL) ------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */ #include <mpi.h> #include <mpi.h> Loading src/KSPACE/pppm_dipole.cpp +5 −2 Original line number Original line Diff line number Diff line Loading @@ -12,8 +12,7 @@ ------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- /* ---------------------------------------------------------------------- Contributing author: Stan Moore (SNL) Contributing authors: Stan Moore (SNL), Julien Tranchida (SNL) Julien Tranchida (SNL) ------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */ #include <mpi.h> #include <mpi.h> Loading Loading @@ -441,6 +440,10 @@ void PPPMDipole::compute(int eflag, int vflag) else evflag = evflag_atom = eflag_global = vflag_global = else evflag = evflag_atom = eflag_global = vflag_global = eflag_atom = vflag_atom = 0; 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) { if (evflag_atom && !peratom_allocate_flag) { allocate_peratom(); allocate_peratom(); cg_peratom_dipole->ghost_notify(); cg_peratom_dipole->ghost_notify(); Loading src/KSPACE/pppm_dipole.h +4 −0 Original line number Original line Diff line number Diff line Loading @@ -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. 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 E: KSpace accuracy must be > 0 The kspace accuracy designated in the input must be greater than zero. The kspace accuracy designated in the input must be greater than zero. Loading src/KSPACE/pppm_dipole_spin.cpp +5 −2 Original line number Original line Diff line number Diff line Loading @@ -12,8 +12,7 @@ ------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- /* ---------------------------------------------------------------------- Contributing author: Stan Moore (SNL) Contributing author: Julien Tranchida (SNL) Julien Tranchida (SNL) ------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */ #include <mpi.h> #include <mpi.h> Loading Loading @@ -300,6 +299,10 @@ void PPPMDipoleSpin::compute(int eflag, int vflag) else evflag = evflag_atom = eflag_global = vflag_global = else evflag = evflag_atom = eflag_global = vflag_global = eflag_atom = vflag_atom = 0; 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) { if (evflag_atom && !peratom_allocate_flag) { allocate_peratom(); allocate_peratom(); cg_peratom_dipole->ghost_notify(); cg_peratom_dipole->ghost_notify(); Loading Loading
src/KSPACE/ewald_dipole.cpp +1 −2 Original line number Original line Diff line number Diff line Loading @@ -12,8 +12,7 @@ ------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- /* ---------------------------------------------------------------------- Contributing authors: Julien Tranchida (SNL) Contributing authors: Julien Tranchida (SNL), Stan Moore (SNL) Stan Moore (SNL) ------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */ #include <mpi.h> #include <mpi.h> Loading
src/KSPACE/ewald_dipole_spin.cpp +0 −1 Original line number Original line Diff line number Diff line Loading @@ -13,7 +13,6 @@ /* ---------------------------------------------------------------------- /* ---------------------------------------------------------------------- Contributing authors: Julien Tranchida (SNL) Contributing authors: Julien Tranchida (SNL) Stan Moore (SNL) ------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */ #include <mpi.h> #include <mpi.h> Loading
src/KSPACE/pppm_dipole.cpp +5 −2 Original line number Original line Diff line number Diff line Loading @@ -12,8 +12,7 @@ ------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- /* ---------------------------------------------------------------------- Contributing author: Stan Moore (SNL) Contributing authors: Stan Moore (SNL), Julien Tranchida (SNL) Julien Tranchida (SNL) ------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */ #include <mpi.h> #include <mpi.h> Loading Loading @@ -441,6 +440,10 @@ void PPPMDipole::compute(int eflag, int vflag) else evflag = evflag_atom = eflag_global = vflag_global = else evflag = evflag_atom = eflag_global = vflag_global = eflag_atom = vflag_atom = 0; 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) { if (evflag_atom && !peratom_allocate_flag) { allocate_peratom(); allocate_peratom(); cg_peratom_dipole->ghost_notify(); cg_peratom_dipole->ghost_notify(); Loading
src/KSPACE/pppm_dipole.h +4 −0 Original line number Original line Diff line number Diff line Loading @@ -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. 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 E: KSpace accuracy must be > 0 The kspace accuracy designated in the input must be greater than zero. The kspace accuracy designated in the input must be greater than zero. Loading
src/KSPACE/pppm_dipole_spin.cpp +5 −2 Original line number Original line Diff line number Diff line Loading @@ -12,8 +12,7 @@ ------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- /* ---------------------------------------------------------------------- Contributing author: Stan Moore (SNL) Contributing author: Julien Tranchida (SNL) Julien Tranchida (SNL) ------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */ #include <mpi.h> #include <mpi.h> Loading Loading @@ -300,6 +299,10 @@ void PPPMDipoleSpin::compute(int eflag, int vflag) else evflag = evflag_atom = eflag_global = vflag_global = else evflag = evflag_atom = eflag_global = vflag_global = eflag_atom = vflag_atom = 0; 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) { if (evflag_atom && !peratom_allocate_flag) { allocate_peratom(); allocate_peratom(); cg_peratom_dipole->ghost_notify(); cg_peratom_dipole->ghost_notify(); Loading
