Unverified Commit 6b7e0df7 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer Committed by GitHub
Browse files

Merge pull request #2073 from ndtrung81/gpu-triclinic 

GPU package pair styles to support neighbor list builds on the GPU with triclinic boxes
parents 095801e1 bd87b112

src/GPU/fix_gpu.cpp

+0 −6
Original line number Diff line number Diff line
@@ -225,12 +225,6 @@ void FixGPU::init() 
    error->all(FLERR,"GPU package does not (yet) work with "

               "atom_style template");



  // neighbor list builds on the GPU with triclinic box is not yet supported



  if ((_gpu_mode == GPU_NEIGH || _gpu_mode == GPU_HYB_NEIGH) &&

      domain->triclinic)

    error->all(FLERR,"Cannot use package gpu neigh yes with triclinic box");



  // give a warning if no pair style is defined



  if (!force->pair)

src/GPU/pair_beck_gpu.cpp

+13 −2
Original line number Diff line number Diff line
@@ -94,10 +94,21 @@ void PairBeckGPU::compute(int eflag, int vflag) 
  bool success = true;

  int *ilist, *numneigh, **firstneigh;

  if (gpu_mode != GPU_FORCE) {

    double sublo[3],subhi[3];

    if (domain->triclinic == 0) {

      sublo[0] = domain->sublo[0];

      sublo[1] = domain->sublo[1];

      sublo[2] = domain->sublo[2];

      subhi[0] = domain->subhi[0];

      subhi[1] = domain->subhi[1];

      subhi[2] = domain->subhi[2];

    } else {

      domain->bbox(domain->sublo_lamda,domain->subhi_lamda,sublo,subhi);

    }

    inum = atom->nlocal;

    firstneigh = beck_gpu_compute_n(neighbor->ago, inum, nall,

                                     atom->x, atom->type, domain->sublo,

                                     domain->subhi, atom->tag, atom->nspecial,

                                     atom->x, atom->type, sublo,

                                     subhi, atom->tag, atom->nspecial,

                                     atom->special, eflag, vflag, eflag_atom,

                                     vflag_atom, host_start,

                                     &ilist, &numneigh, cpu_time, success);

src/GPU/pair_born_coul_long_cs_gpu.cpp

+12 −1
Original line number Diff line number Diff line
@@ -116,9 +116,20 @@ void PairBornCoulLongCSGPU::compute(int eflag, int vflag) 
  bool success = true;

  int *ilist, *numneigh, **firstneigh;

  if (gpu_mode != GPU_FORCE) {

    double sublo[3],subhi[3];

    if (domain->triclinic == 0) {

      sublo[0] = domain->sublo[0];

      sublo[1] = domain->sublo[1];

      sublo[2] = domain->sublo[2];

      subhi[0] = domain->subhi[0];

      subhi[1] = domain->subhi[1];

      subhi[2] = domain->subhi[2];

    } else {

      domain->bbox(domain->sublo_lamda,domain->subhi_lamda,sublo,subhi);

    }

    inum = atom->nlocal;

    firstneigh = bornclcs_gpu_compute_n(neighbor->ago, inum, nall, atom->x,

                                      atom->type, domain->sublo, domain->subhi,

                                      atom->type, sublo, subhi,

                                      atom->tag, atom->nspecial, atom->special,

                                      eflag, vflag, eflag_atom, vflag_atom,

                                      host_start, &ilist, &numneigh, cpu_time,

src/GPU/pair_born_coul_long_gpu.cpp

+12 −1
Original line number Diff line number Diff line
@@ -111,9 +111,20 @@ void PairBornCoulLongGPU::compute(int eflag, int vflag) 
  bool success = true;

  int *ilist, *numneigh, **firstneigh;

  if (gpu_mode != GPU_FORCE) {

    double sublo[3],subhi[3];

    if (domain->triclinic == 0) {

      sublo[0] = domain->sublo[0];

      sublo[1] = domain->sublo[1];

      sublo[2] = domain->sublo[2];

      subhi[0] = domain->subhi[0];

      subhi[1] = domain->subhi[1];

      subhi[2] = domain->subhi[2];

    } else {

      domain->bbox(domain->sublo_lamda,domain->subhi_lamda,sublo,subhi);

    }

    inum = atom->nlocal;

    firstneigh = borncl_gpu_compute_n(neighbor->ago, inum, nall, atom->x,

                                      atom->type, domain->sublo, domain->subhi,

                                      atom->type, sublo, subhi,

                                      atom->tag, atom->nspecial, atom->special,

                                      eflag, vflag, eflag_atom, vflag_atom,

                                      host_start, &ilist, &numneigh, cpu_time,

src/GPU/pair_born_coul_wolf_cs_gpu.cpp

+13 −2
Original line number Diff line number Diff line
@@ -104,10 +104,21 @@ void PairBornCoulWolfCSGPU::compute(int eflag, int vflag) 
  bool success = true;

  int *ilist, *numneigh, **firstneigh;

  if (gpu_mode != GPU_FORCE) {

    double sublo[3],subhi[3];

    if (domain->triclinic == 0) {

      sublo[0] = domain->sublo[0];

      sublo[1] = domain->sublo[1];

      sublo[2] = domain->sublo[2];

      subhi[0] = domain->subhi[0];

      subhi[1] = domain->subhi[1];

      subhi[2] = domain->subhi[2];

    } else {

      domain->bbox(domain->sublo_lamda,domain->subhi_lamda,sublo,subhi);

    }

    inum = atom->nlocal;

    firstneigh = borncwcs_gpu_compute_n(neighbor->ago, inum, nall,

                                      atom->x, atom->type, domain->sublo,

                                      domain->subhi, atom->tag, atom->nspecial,

                                      atom->x, atom->type, sublo,

                                      subhi, atom->tag, atom->nspecial,

                                      atom->special, eflag, vflag, eflag_atom,

                                      vflag_atom, host_start,

                                      &ilist, &numneigh, cpu_time, success,

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