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consistently print error when box has changed to triclinic without redefining kspace style

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This commit is contained in:
Axel Kohlmeyer
2023-06-14 10:06:01 -04:00
parent bc52d863b4
commit 3b37c92b87
3 changed files with 35 additions and 33 deletions
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15
src/INTEL/pppm_disp_intel.cpp
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@ -124,8 +124,7 @@ void PPPMDispIntel::init()
_use_lrt = fix->lrt(); _use_lrt = fix->lrt();
if (_use_lrt) if (_use_lrt)
error->all(FLERR, error->all(FLERR, "LRT mode is currently not supported for pppm/disp/intel");
"LRT mode is currently not supported for pppm/disp/intel");
// For vectorization, we need some padding in the end // For vectorization, we need some padding in the end
@ -142,19 +141,15 @@ void PPPMDispIntel::init()
if (_use_table) { if (_use_table) {
rho_points = 5000; rho_points = 5000;
memory->destroy(rho_lookup); memory->destroy(rho_lookup);
memory->create(rho_lookup, rho_points, INTEL_P3M_ALIGNED_MAXORDER, memory->create(rho_lookup, rho_points, INTEL_P3M_ALIGNED_MAXORDER,"pppmdispintel:rho_lookup");
"pppmdispintel:rho_lookup");
memory->destroy(rho6_lookup); memory->destroy(rho6_lookup);
memory->create(rho6_lookup, rho_points, INTEL_P3M_ALIGNED_MAXORDER, memory->create(rho6_lookup, rho_points, INTEL_P3M_ALIGNED_MAXORDER,"pppmdispintel:rho6_lookup");
"pppmdispintel:rho6_lookup");
if (differentiation_flag == 1) { if (differentiation_flag == 1) {
memory->destroy(drho_lookup); memory->destroy(drho_lookup);
memory->create(drho_lookup, rho_points, INTEL_P3M_ALIGNED_MAXORDER, memory->create(drho_lookup, rho_points, INTEL_P3M_ALIGNED_MAXORDER,"pppmdispintel:drho_lookup");
"pppmdispintel:drho_lookup");
memory->destroy(drho6_lookup); memory->destroy(drho6_lookup);
memory->create(drho6_lookup, rho_points, INTEL_P3M_ALIGNED_MAXORDER, memory->create(drho6_lookup, rho_points, INTEL_P3M_ALIGNED_MAXORDER,"pppmdispintel:drho6_lookup");
"pppmdispintel:drho6_lookup");
} }
precompute_rho(); precompute_rho();
} }

6
src/KOKKOS/pppm_kokkos.cpp
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@ -138,7 +138,7 @@ PPPMKokkos<DeviceType>::~PPPMKokkos()
template<class DeviceType> template<class DeviceType>
void PPPMKokkos<DeviceType>::init() void PPPMKokkos<DeviceType>::init()
{ {
if (me == 0) utils::logmesg(lmp,"PPPM initialization ...\n"); if (me == 0) utils::logmesg(lmp,"PPPM Kokkos initialization ...\n");
// error check // error check
@ -146,6 +146,10 @@ void PPPMKokkos<DeviceType>::init()
error->all(FLERR,"Cannot (yet) use PPPM Kokkos with 'kspace_modify diff ad'"); error->all(FLERR,"Cannot (yet) use PPPM Kokkos with 'kspace_modify diff ad'");
triclinic_check(); triclinic_check();
if (triclinic != domain->triclinic)
error->all(FLERR,"Must redefine kspace_style after changing to triclinic box");
if (domain->triclinic && slabflag) if (domain->triclinic && slabflag)
error->all(FLERR,"Cannot (yet) use PPPM with triclinic box and slab correction"); error->all(FLERR,"Cannot (yet) use PPPM with triclinic box and slab correction");
if (domain->dimension == 2) if (domain->dimension == 2)

3
src/KSPACE/pppm_disp.cpp
View File

@ -268,6 +268,9 @@ void PPPMDisp::init()
triclinic_check(); triclinic_check();
if (triclinic != domain->triclinic)
error->all(FLERR,"Must redefine kspace_style after changing to triclinic box");
if (domain->dimension == 2) if (domain->dimension == 2)
error->all(FLERR,"Cannot use PPPMDisp with 2d simulation"); error->all(FLERR,"Cannot use PPPMDisp with 2d simulation");
if (comm->style != Comm::BRICK) if (comm->style != Comm::BRICK)