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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
View File

@ -124,8 +124,7 @@ void PPPMDispIntel::init()
_use_lrt = fix->lrt();
if (_use_lrt)
error->all(FLERR,
"LRT mode is currently not supported for pppm/disp/intel");
error->all(FLERR, "LRT mode is currently not supported for pppm/disp/intel");
// For vectorization, we need some padding in the end
@ -142,19 +141,15 @@ void PPPMDispIntel::init()
if (_use_table) {
rho_points = 5000;
memory->destroy(rho_lookup);
memory->create(rho_lookup, rho_points, INTEL_P3M_ALIGNED_MAXORDER,
"pppmdispintel:rho_lookup");
memory->create(rho_lookup, rho_points, INTEL_P3M_ALIGNED_MAXORDER,"pppmdispintel:rho_lookup");
memory->destroy(rho6_lookup);
memory->create(rho6_lookup, rho_points, INTEL_P3M_ALIGNED_MAXORDER,
"pppmdispintel:rho6_lookup");
memory->create(rho6_lookup, rho_points, INTEL_P3M_ALIGNED_MAXORDER,"pppmdispintel:rho6_lookup");
if (differentiation_flag == 1) {
memory->destroy(drho_lookup);
memory->create(drho_lookup, rho_points, INTEL_P3M_ALIGNED_MAXORDER,
"pppmdispintel:drho_lookup");
memory->create(drho_lookup, rho_points, INTEL_P3M_ALIGNED_MAXORDER,"pppmdispintel:drho_lookup");
memory->destroy(drho6_lookup);
memory->create(drho6_lookup, rho_points, INTEL_P3M_ALIGNED_MAXORDER,
"pppmdispintel:drho6_lookup");
memory->create(drho6_lookup, rho_points, INTEL_P3M_ALIGNED_MAXORDER,"pppmdispintel:drho6_lookup");
}
precompute_rho();
}

6
src/KOKKOS/pppm_kokkos.cpp
View File

@ -138,7 +138,7 @@ PPPMKokkos<DeviceType>::~PPPMKokkos()
template<class DeviceType>
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
@ -146,6 +146,10 @@ void PPPMKokkos<DeviceType>::init()
error->all(FLERR,"Cannot (yet) use PPPM Kokkos with 'kspace_modify diff ad'");
triclinic_check();
if (triclinic != domain->triclinic)
error->all(FLERR,"Must redefine kspace_style after changing to triclinic box");
if (domain->triclinic && slabflag)
error->all(FLERR,"Cannot (yet) use PPPM with triclinic box and slab correction");
if (domain->dimension == 2)

47
src/KSPACE/pppm_disp.cpp
View File

@ -242,12 +242,12 @@ void PPPMDisp::settings(int narg, char **arg)
PPPMDisp::~PPPMDisp()
{
delete [] factors;
delete [] B;
delete[] factors;
delete[] B;
B = nullptr;
delete [] cii;
delete[] cii;
cii = nullptr;
delete [] csumi;
delete[] csumi;
csumi = nullptr;
PPPMDisp::deallocate();
PPPMDisp::deallocate_peratom();
@ -268,6 +268,9 @@ void PPPMDisp::init()
triclinic_check();
if (triclinic != domain->triclinic)
error->all(FLERR,"Must redefine kspace_style after changing to triclinic box");
if (domain->dimension == 2)
error->all(FLERR,"Cannot use PPPMDisp with 2d simulation");
if (comm->style != Comm::BRICK)
@ -1277,7 +1280,7 @@ void PPPMDisp::init_coeffs()
int n = atom->ntypes;
int converged;
delete [] B;
delete[] B;
B = nullptr;
// no mixing rule or arithmetic
@ -3352,10 +3355,10 @@ void PPPMDisp::calc_csum()
int ntypes = atom->ntypes;
int i,j,k;
delete [] cii;
delete[] cii;
cii = new double[ntypes+1];
for (i = 0; i<=ntypes; i++) cii[i] = 0.0;
delete [] csumi;
delete[] csumi;
csumi = new double[ntypes+1];
for (i = 0; i<=ntypes; i++) csumi[i] = 0.0;
int *neach = new int[ntypes+1];
@ -3447,8 +3450,8 @@ void PPPMDisp::calc_csum()
}
}
delete [] neach;
delete [] neach_all;
delete[] neach;
delete[] neach_all;
}
/* ----------------------------------------------------------------------
@ -6538,9 +6541,9 @@ void PPPMDisp::fieldforce_none_ik()
}
}
delete [] ekx;
delete [] eky;
delete [] ekz;
delete[] ekx;
delete[] eky;
delete[] ekz;
}
/* ----------------------------------------------------------------------
@ -6660,9 +6663,9 @@ void PPPMDisp::fieldforce_none_ad()
}
}
delete [] ekx;
delete [] eky;
delete [] ekz;
delete[] ekx;
delete[] eky;
delete[] ekz;
}
/* ----------------------------------------------------------------------
@ -6756,13 +6759,13 @@ void PPPMDisp::fieldforce_none_peratom()
}
}
delete [] u_pa;
delete [] v0;
delete [] v1;
delete [] v2;
delete [] v3;
delete [] v4;
delete [] v5;
delete[] u_pa;
delete[] v0;
delete[] v1;
delete[] v2;
delete[] v3;
delete[] v4;
delete[] v5;
}
/* ----------------------------------------------------------------------