Merge branch 'master' into prepare-clang-format
# Conflicts: # src/KOKKOS/nbin_kokkos.h # src/KOKKOS/nbin_ssa_kokkos.h # src/MOLECULE/bond_fene_expand.h # src/USER-DPD/nbin_ssa.h # src/USER-DPD/nstencil_half_bin_2d_ssa.h # src/USER-DPD/nstencil_half_bin_3d_ssa.h # src/USER-INTEL/nbin_intel.h # src/USER-MISC/fix_propel_self.cpp # src/USER-OMP/npair_full_multi_old_omp.h # src/USER-OMP/npair_half_multi_old_newton_omp.h # src/USER-OMP/npair_half_size_multi_newtoff_omp.h # src/USER-OMP/npair_halffull_newtoff_omp.h # src/USER-OMP/npair_halffull_newton_omp.h # src/USER-OMP/npair_skip_omp.h # src/main.cpp # src/nbin_standard.h # src/npair_full_multi_old.h # src/npair_halffull_newtoff.h # src/npair_halffull_newton.h # src/npair_skip.h # src/npair_skip_respa.h # src/npair_skip_size.h # src/npair_skip_size_off2on.h # src/npair_skip_size_off2on_oneside.h # src/nstencil_full_bin_2d.h # src/nstencil_full_bin_3d.h # src/nstencil_full_ghost_bin_2d.h # src/nstencil_full_ghost_bin_3d.h # src/nstencil_full_multi_2d.h # src/nstencil_full_multi_3d.h # src/nstencil_full_multi_old_2d.h # src/nstencil_full_multi_old_3d.h # src/nstencil_half_bin_2d_newtoff.cpp # src/nstencil_half_bin_3d_newtoff.cpp # src/nstencil_half_bin_3d_newton_tri.h # src/nstencil_half_ghost_bin_2d_newtoff.cpp # src/nstencil_half_ghost_bin_2d_newtoff.h # src/nstencil_half_ghost_bin_3d_newtoff.cpp # src/nstencil_half_ghost_bin_3d_newtoff.h # src/nstencil_half_multi_2d.h # src/nstencil_half_multi_2d_newtoff.h # src/nstencil_half_multi_2d_newton_tri.h # src/nstencil_half_multi_2d_tri.h # src/nstencil_half_multi_3d_newtoff.h # src/nstencil_half_multi_3d_newton_tri.h
This commit is contained in:
Axel Kohlmeyer
102
src/comm.cpp
102
src/comm.cpp
@ -36,7 +36,6 @@
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#include "update.h"
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#include <cstring>
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#ifdef _OPENMP
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#include <omp.h>
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#endif
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@ -59,6 +58,9 @@ Comm::Comm(LAMMPS *lmp) : Pointers(lmp)
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bordergroup = 0;
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cutghostuser = 0.0;
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cutusermulti = nullptr;
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cutusermultiold = nullptr;
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ncollections = 0;
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ncollections_cutoff = 0;
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ghost_velocity = 0;
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user_procgrid[0] = user_procgrid[1] = user_procgrid[2] = 0;
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@ -77,6 +79,7 @@ Comm::Comm(LAMMPS *lmp) : Pointers(lmp)
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grid2proc = nullptr;
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xsplit = ysplit = zsplit = nullptr;
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rcbnew = 0;
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multi_reduce = 0;
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// use of OpenMP threads
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// query OpenMP for number of threads/process set by user at run-time
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@ -118,6 +121,7 @@ Comm::~Comm()
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memory->destroy(ysplit);
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memory->destroy(zsplit);
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memory->destroy(cutusermulti);
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memory->destroy(cutusermultiold);
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delete [] customfile;
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delete [] outfile;
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}
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@ -145,9 +149,16 @@ void Comm::copy_arrays(Comm *oldcomm)
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memcpy(zsplit,oldcomm->zsplit,(procgrid[2]+1)*sizeof(double));
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}
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ncollections = oldcomm->ncollections;
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ncollections_cutoff = oldcomm->ncollections_cutoff;
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if (oldcomm->cutusermulti) {
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memory->create(cutusermulti,atom->ntypes+1,"comm:cutusermulti");
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memcpy(cutusermulti,oldcomm->cutusermulti,atom->ntypes+1);
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memory->create(cutusermulti,ncollections_cutoff,"comm:cutusermulti");
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memcpy(cutusermulti,oldcomm->cutusermulti,ncollections_cutoff);
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}
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if (oldcomm->cutusermultiold) {
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memory->create(cutusermultiold,atom->ntypes+1,"comm:cutusermultiold");
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memcpy(cutusermultiold,oldcomm->cutusermultiold,atom->ntypes+1);
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}
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if (customfile)
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@ -236,6 +247,18 @@ void Comm::init()
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maxexchange_fix_dynamic = 0;
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for (int i = 0; i < nfix; i++)
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if (fix[i]->maxexchange_dynamic) maxexchange_fix_dynamic = 1;
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if ((mode == Comm::MULTI) && (neighbor->style != Neighbor::MULTI))
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error->all(FLERR,"Cannot use comm mode multi without multi-style neighbor lists");
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if (multi_reduce) {
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if (force->newton == 0)
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error->all(FLERR,"Cannot use multi/reduce communication with Newton off");
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if (neighbor->any_full())
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error->all(FLERR,"Cannot use multi/reduce communication with a full neighbor list");
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if (mode != Comm::MULTI)
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error->all(FLERR,"Cannot use multi/reduce communication without mode multi");
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}
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}
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/* ----------------------------------------------------------------------
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@ -271,13 +294,26 @@ void Comm::modify_params(int narg, char **arg)
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if (strcmp(arg[iarg+1],"single") == 0) {
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// need to reset cutghostuser when switching comm mode
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if (mode == Comm::MULTI) cutghostuser = 0.0;
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if (mode == Comm::MULTIOLD) cutghostuser = 0.0;
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memory->destroy(cutusermulti);
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cutusermulti = nullptr;
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memory->destroy(cutusermultiold);
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mode = Comm::SINGLE;
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} else if (strcmp(arg[iarg+1],"multi") == 0) {
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if (neighbor->style != Neighbor::MULTI)
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error->all(FLERR,"Cannot use comm mode 'multi' without 'multi' style neighbor lists");
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// need to reset cutghostuser when switching comm mode
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if (mode == Comm::SINGLE) cutghostuser = 0.0;
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if (mode == Comm::MULTIOLD) cutghostuser = 0.0;
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memory->destroy(cutusermultiold);
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mode = Comm::MULTI;
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} else if (strcmp(arg[iarg+1],"multi/old") == 0) {
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if (neighbor->style == Neighbor::MULTI)
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error->all(FLERR,"Cannot use comm mode 'multi/old' with 'multi' style neighbor lists");
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// need to reset cutghostuser when switching comm mode
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if (mode == Comm::SINGLE) cutghostuser = 0.0;
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if (mode == Comm::MULTI) cutghostuser = 0.0;
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memory->destroy(cutusermulti);
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mode = Comm::MULTIOLD;
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} else error->all(FLERR,"Illegal comm_modify command");
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iarg += 2;
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} else if (strcmp(arg[iarg],"group") == 0) {
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@ -292,8 +328,9 @@ void Comm::modify_params(int narg, char **arg)
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} else if (strcmp(arg[iarg],"cutoff") == 0) {
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if (iarg+2 > narg) error->all(FLERR,"Illegal comm_modify command");
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if (mode == Comm::MULTI)
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error->all(FLERR,
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"Use cutoff/multi keyword to set cutoff in multi mode");
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error->all(FLERR, "Use cutoff/multi keyword to set cutoff in multi mode");
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if (mode == Comm::MULTIOLD)
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error->all(FLERR, "Use cutoff/multi/old keyword to set cutoff in multi mode");
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cutghostuser = utils::numeric(FLERR,arg[iarg+1],false,lmp);
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if (cutghostuser < 0.0)
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error->all(FLERR,"Invalid cutoff in comm_modify command");
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@ -303,16 +340,45 @@ void Comm::modify_params(int narg, char **arg)
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double cut;
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if (mode == Comm::SINGLE)
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error->all(FLERR,"Use cutoff keyword to set cutoff in single mode");
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if (mode == Comm::MULTIOLD)
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error->all(FLERR,"Use cutoff/multi/old keyword to set cutoff in multi/old mode");
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if (domain->box_exist == 0)
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error->all(FLERR,
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"Cannot set cutoff/multi before simulation box is defined");
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error->all(FLERR, "Cannot set cutoff/multi before simulation box is defined");
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// Check if # of collections has changed, if so erase any previously defined cutoffs
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// Neighbor will reset ncollections if collections are redefined
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if (! cutusermulti || ncollections_cutoff != neighbor->ncollections) {
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ncollections_cutoff = neighbor->ncollections;
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memory->destroy(cutusermulti);
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memory->create(cutusermulti,ncollections_cutoff,"comm:cutusermulti");
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for (i=0; i < ncollections_cutoff; ++i)
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cutusermulti[i] = -1.0;
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}
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utils::bounds(FLERR,arg[iarg+1],1,ncollections_cutoff,nlo,nhi,error);
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cut = utils::numeric(FLERR,arg[iarg+2],false,lmp);
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cutghostuser = MAX(cutghostuser,cut);
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if (cut < 0.0)
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error->all(FLERR,"Invalid cutoff in comm_modify command");
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// collections use 1-based indexing externally and 0-based indexing internally
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for (i=nlo; i<=nhi; ++i)
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cutusermulti[i-1] = cut;
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iarg += 3;
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} else if (strcmp(arg[iarg],"cutoff/multi/old") == 0) {
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int i,nlo,nhi;
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double cut;
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if (mode == Comm::SINGLE)
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error->all(FLERR,"Use cutoff keyword to set cutoff in single mode");
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if (mode == Comm::MULTI)
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error->all(FLERR,"Use cutoff/multi keyword to set cutoff in multi mode");
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if (domain->box_exist == 0)
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error->all(FLERR, "Cannot set cutoff/multi before simulation box is defined");
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const int ntypes = atom->ntypes;
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if (iarg+3 > narg)
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error->all(FLERR,"Illegal comm_modify command");
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if (cutusermulti == nullptr) {
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memory->create(cutusermulti,ntypes+1,"comm:cutusermulti");
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if (cutusermultiold == nullptr) {
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memory->create(cutusermultiold,ntypes+1,"comm:cutusermultiold");
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for (i=0; i < ntypes+1; ++i)
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cutusermulti[i] = -1.0;
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cutusermultiold[i] = -1.0;
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}
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utils::bounds(FLERR,arg[iarg+1],1,ntypes,nlo,nhi,error);
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cut = utils::numeric(FLERR,arg[iarg+2],false,lmp);
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@ -320,8 +386,13 @@ void Comm::modify_params(int narg, char **arg)
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if (cut < 0.0)
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error->all(FLERR,"Invalid cutoff in comm_modify command");
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for (i=nlo; i<=nhi; ++i)
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cutusermulti[i] = cut;
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cutusermultiold[i] = cut;
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iarg += 3;
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} else if (strcmp(arg[iarg],"reduce/multi") == 0) {
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if (mode == Comm::SINGLE)
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error->all(FLERR,"Use reduce/multi in mode multi only");
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multi_reduce = 1;
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iarg += 1;
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} else if (strcmp(arg[iarg],"vel") == 0) {
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if (iarg+2 > narg) error->all(FLERR,"Illegal comm_modify command");
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if (strcmp(arg[iarg+1],"yes") == 0) ghost_velocity = 1;
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@ -668,6 +739,13 @@ double Comm::get_comm_cutoff()
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error->warning(FLERR,"Communication cutoff adjusted to {}",maxcommcutoff);
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}
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// Check maximum interval size for neighbor multi
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if (neighbor->interval_collection_flag) {
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for (int i = 0; i < neighbor->ncollections; i++){
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maxcommcutoff = MAX(maxcommcutoff, neighbor->collection2cut[i]);
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}
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}
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return maxcommcutoff;
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}
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