diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp index cb2930a3ea..ecde8ea093 100644 --- a/src/GPU/fix_gpu.cpp +++ b/src/GPU/fix_gpu.cpp @@ -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) diff --git a/src/GPU/pair_beck_gpu.cpp b/src/GPU/pair_beck_gpu.cpp index f4b73ba5a6..28386f5fd5 100644 --- a/src/GPU/pair_beck_gpu.cpp +++ b/src/GPU/pair_beck_gpu.cpp @@ -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); diff --git a/src/GPU/pair_born_coul_long_cs_gpu.cpp b/src/GPU/pair_born_coul_long_cs_gpu.cpp index bab66e0351..8bc99a3d49 100644 --- a/src/GPU/pair_born_coul_long_cs_gpu.cpp +++ b/src/GPU/pair_born_coul_long_cs_gpu.cpp @@ -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, diff --git a/src/GPU/pair_born_coul_long_gpu.cpp b/src/GPU/pair_born_coul_long_gpu.cpp index 1b548edab6..5dd4c3421f 100644 --- a/src/GPU/pair_born_coul_long_gpu.cpp +++ b/src/GPU/pair_born_coul_long_gpu.cpp @@ -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, diff --git a/src/GPU/pair_born_coul_wolf_cs_gpu.cpp b/src/GPU/pair_born_coul_wolf_cs_gpu.cpp index 4e488abc15..4ba28c25aa 100644 --- a/src/GPU/pair_born_coul_wolf_cs_gpu.cpp +++ b/src/GPU/pair_born_coul_wolf_cs_gpu.cpp @@ -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, diff --git a/src/GPU/pair_born_coul_wolf_gpu.cpp b/src/GPU/pair_born_coul_wolf_gpu.cpp index c5243dc443..b5e0edea6d 100644 --- a/src/GPU/pair_born_coul_wolf_gpu.cpp +++ b/src/GPU/pair_born_coul_wolf_gpu.cpp @@ -102,10 +102,21 @@ void PairBornCoulWolfGPU::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 = borncw_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, diff --git a/src/GPU/pair_born_gpu.cpp b/src/GPU/pair_born_gpu.cpp index b71a296d66..a5e94389b6 100644 --- a/src/GPU/pair_born_gpu.cpp +++ b/src/GPU/pair_born_gpu.cpp @@ -97,10 +97,21 @@ void PairBornGPU::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 = born_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); diff --git a/src/GPU/pair_buck_coul_cut_gpu.cpp b/src/GPU/pair_buck_coul_cut_gpu.cpp index 5d27ee8c51..1a5479ea1d 100644 --- a/src/GPU/pair_buck_coul_cut_gpu.cpp +++ b/src/GPU/pair_buck_coul_cut_gpu.cpp @@ -98,10 +98,21 @@ void PairBuckCoulCutGPU::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 = buckc_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, diff --git a/src/GPU/pair_buck_coul_long_gpu.cpp b/src/GPU/pair_buck_coul_long_gpu.cpp index 7e59562ebf..221e178b57 100644 --- a/src/GPU/pair_buck_coul_long_gpu.cpp +++ b/src/GPU/pair_buck_coul_long_gpu.cpp @@ -107,9 +107,20 @@ void PairBuckCoulLongGPU::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 = buckcl_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, diff --git a/src/GPU/pair_buck_gpu.cpp b/src/GPU/pair_buck_gpu.cpp index b4d5677d53..07107750e6 100644 --- a/src/GPU/pair_buck_gpu.cpp +++ b/src/GPU/pair_buck_gpu.cpp @@ -95,10 +95,21 @@ void PairBuckGPU::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 = buck_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); diff --git a/src/GPU/pair_colloid_gpu.cpp b/src/GPU/pair_colloid_gpu.cpp index 230adb3db0..a7cafbe75a 100644 --- a/src/GPU/pair_colloid_gpu.cpp +++ b/src/GPU/pair_colloid_gpu.cpp @@ -95,10 +95,21 @@ void PairColloidGPU::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 = colloid_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); diff --git a/src/GPU/pair_coul_cut_gpu.cpp b/src/GPU/pair_coul_cut_gpu.cpp index 0242c98343..bacbdbb1a0 100644 --- a/src/GPU/pair_coul_cut_gpu.cpp +++ b/src/GPU/pair_coul_cut_gpu.cpp @@ -95,9 +95,20 @@ void PairCoulCutGPU::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 = coul_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, diff --git a/src/GPU/pair_coul_debye_gpu.cpp b/src/GPU/pair_coul_debye_gpu.cpp index 198f7f5f67..96be67a1fa 100644 --- a/src/GPU/pair_coul_debye_gpu.cpp +++ b/src/GPU/pair_coul_debye_gpu.cpp @@ -96,9 +96,20 @@ void PairCoulDebyeGPU::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 = cdebye_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, diff --git a/src/GPU/pair_coul_dsf_gpu.cpp b/src/GPU/pair_coul_dsf_gpu.cpp index 67d025ff70..244941c117 100644 --- a/src/GPU/pair_coul_dsf_gpu.cpp +++ b/src/GPU/pair_coul_dsf_gpu.cpp @@ -107,9 +107,20 @@ void PairCoulDSFGPU::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 = cdsf_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, diff --git a/src/GPU/pair_coul_long_cs_gpu.cpp b/src/GPU/pair_coul_long_cs_gpu.cpp index afd0d6cf56..bcbf7216e2 100644 --- a/src/GPU/pair_coul_long_cs_gpu.cpp +++ b/src/GPU/pair_coul_long_cs_gpu.cpp @@ -109,9 +109,20 @@ void PairCoulLongCSGPU::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 = clcs_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, diff --git a/src/GPU/pair_coul_long_gpu.cpp b/src/GPU/pair_coul_long_gpu.cpp index 485e45ddc6..fcfb20f3ce 100644 --- a/src/GPU/pair_coul_long_gpu.cpp +++ b/src/GPU/pair_coul_long_gpu.cpp @@ -104,9 +104,20 @@ void PairCoulLongGPU::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 = cl_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, diff --git a/src/GPU/pair_dpd_gpu.cpp b/src/GPU/pair_dpd_gpu.cpp index 9e14164c57..a2e20d016c 100644 --- a/src/GPU/pair_dpd_gpu.cpp +++ b/src/GPU/pair_dpd_gpu.cpp @@ -237,9 +237,20 @@ void PairDPDGPU::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 = dpd_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, diff --git a/src/GPU/pair_dpd_tstat_gpu.cpp b/src/GPU/pair_dpd_tstat_gpu.cpp index 920eb8dd8a..991c6d900f 100644 --- a/src/GPU/pair_dpd_tstat_gpu.cpp +++ b/src/GPU/pair_dpd_tstat_gpu.cpp @@ -254,9 +254,20 @@ void PairDPDTstatGPU::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 = dpd_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, diff --git a/src/GPU/pair_eam_alloy_gpu.cpp b/src/GPU/pair_eam_alloy_gpu.cpp index 8fa6e64c36..266a79bc3c 100644 --- a/src/GPU/pair_eam_alloy_gpu.cpp +++ b/src/GPU/pair_eam_alloy_gpu.cpp @@ -106,9 +106,20 @@ void PairEAMAlloyGPU::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 = eam_alloy_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, diff --git a/src/GPU/pair_eam_fs_gpu.cpp b/src/GPU/pair_eam_fs_gpu.cpp index b04ec6d445..2bd5a53324 100644 --- a/src/GPU/pair_eam_fs_gpu.cpp +++ b/src/GPU/pair_eam_fs_gpu.cpp @@ -105,9 +105,20 @@ void PairEAMFSGPU::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 = eam_fs_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, diff --git a/src/GPU/pair_eam_gpu.cpp b/src/GPU/pair_eam_gpu.cpp index e1068677ff..1aac379c35 100644 --- a/src/GPU/pair_eam_gpu.cpp +++ b/src/GPU/pair_eam_gpu.cpp @@ -108,9 +108,20 @@ void PairEAMGPU::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 = eam_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, diff --git a/src/GPU/pair_gauss_gpu.cpp b/src/GPU/pair_gauss_gpu.cpp index 17125f9875..eb83d5af44 100644 --- a/src/GPU/pair_gauss_gpu.cpp +++ b/src/GPU/pair_gauss_gpu.cpp @@ -92,10 +92,21 @@ void PairGaussGPU::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 = gauss_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); diff --git a/src/GPU/pair_gayberne_gpu.cpp b/src/GPU/pair_gayberne_gpu.cpp index 445c74487f..83b24f8774 100644 --- a/src/GPU/pair_gayberne_gpu.cpp +++ b/src/GPU/pair_gayberne_gpu.cpp @@ -119,9 +119,20 @@ void PairGayBerneGPU::compute(int eflag, int vflag) } 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 = gb_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, diff --git a/src/GPU/pair_lj96_cut_gpu.cpp b/src/GPU/pair_lj96_cut_gpu.cpp index f6f9bd379b..7b0d45a437 100644 --- a/src/GPU/pair_lj96_cut_gpu.cpp +++ b/src/GPU/pair_lj96_cut_gpu.cpp @@ -92,9 +92,20 @@ void PairLJ96CutGPU::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 = lj96_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, diff --git a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp index 6eda677928..b08ad5e232 100644 --- a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp @@ -109,9 +109,20 @@ void PairLJCharmmCoulLongGPU::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 = crml_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, diff --git a/src/GPU/pair_lj_class2_coul_long_gpu.cpp b/src/GPU/pair_lj_class2_coul_long_gpu.cpp index 96ba4e0a09..46ecaea9b8 100644 --- a/src/GPU/pair_lj_class2_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_class2_coul_long_gpu.cpp @@ -106,9 +106,20 @@ void PairLJClass2CoulLongGPU::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 = c2cl_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, diff --git a/src/GPU/pair_lj_class2_gpu.cpp b/src/GPU/pair_lj_class2_gpu.cpp index 643e3ff090..a7ca661927 100644 --- a/src/GPU/pair_lj_class2_gpu.cpp +++ b/src/GPU/pair_lj_class2_gpu.cpp @@ -91,9 +91,20 @@ void PairLJClass2GPU::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 = lj96_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, diff --git a/src/GPU/pair_lj_cubic_gpu.cpp b/src/GPU/pair_lj_cubic_gpu.cpp index 64fd6119c3..38f6e1f908 100644 --- a/src/GPU/pair_lj_cubic_gpu.cpp +++ b/src/GPU/pair_lj_cubic_gpu.cpp @@ -96,10 +96,21 @@ void PairLJCubicGPU::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 = ljcb_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); diff --git a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp index e52a971786..54f0e92bd5 100644 --- a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp @@ -97,9 +97,20 @@ void PairLJCutCoulCutGPU::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 = ljc_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, diff --git a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp index 4c8920450f..e7b1ac5002 100644 --- a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp @@ -99,9 +99,20 @@ void PairLJCutCoulDebyeGPU::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 = ljcd_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, diff --git a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp index acfbcd847e..5d1f4f70be 100644 --- a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp @@ -108,9 +108,20 @@ void PairLJCutCoulDSFGPU::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 = ljd_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, diff --git a/src/GPU/pair_lj_cut_coul_long_gpu.cpp b/src/GPU/pair_lj_cut_coul_long_gpu.cpp index 24ce118c6d..dff2ba28d4 100644 --- a/src/GPU/pair_lj_cut_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_long_gpu.cpp @@ -109,9 +109,20 @@ void PairLJCutCoulLongGPU::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 = ljcl_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, diff --git a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp index 0e700f6fb2..2f965d6476 100644 --- a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp @@ -98,10 +98,21 @@ void PairLJCutCoulMSMGPU::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 = ljcm_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, diff --git a/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp b/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp index 6c53b02227..43c2a1e9b7 100644 --- a/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp @@ -99,9 +99,20 @@ void PairLJCutDipoleCutGPU::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 = dpl_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, diff --git a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp index 0535735820..9416ede516 100644 --- a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp @@ -110,9 +110,20 @@ void PairLJCutDipoleLongGPU::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 = dplj_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, diff --git a/src/GPU/pair_lj_cut_gpu.cpp b/src/GPU/pair_lj_cut_gpu.cpp index c6f61a7e96..27924361f2 100644 --- a/src/GPU/pair_lj_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_gpu.cpp @@ -96,10 +96,21 @@ void PairLJCutGPU::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 = ljl_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); diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp index a7875f15c4..c0304f19ae 100644 --- a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp @@ -119,10 +119,21 @@ void PairLJCutTIP4PLongGPU::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 = ljtip4p_long_gpu_compute_n(neighbor->ago, inum, nall, - atom->x, atom->type, domain->sublo, - domain->subhi, + atom->x, atom->type, sublo, + subhi, atom->tag, atom->get_map_array(), atom->get_map_size(), atom->sametag, atom->get_max_same(), atom->nspecial, diff --git a/src/GPU/pair_lj_expand_coul_long_gpu.cpp b/src/GPU/pair_lj_expand_coul_long_gpu.cpp index a906f57707..54eb4d47e6 100644 --- a/src/GPU/pair_lj_expand_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_expand_coul_long_gpu.cpp @@ -109,9 +109,20 @@ void PairLJExpandCoulLongGPU::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 = ljecl_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, diff --git a/src/GPU/pair_lj_expand_gpu.cpp b/src/GPU/pair_lj_expand_gpu.cpp index db88e8dae8..32c35420a2 100644 --- a/src/GPU/pair_lj_expand_gpu.cpp +++ b/src/GPU/pair_lj_expand_gpu.cpp @@ -95,9 +95,20 @@ void PairLJExpandGPU::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 = lje_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, diff --git a/src/GPU/pair_lj_gromacs_gpu.cpp b/src/GPU/pair_lj_gromacs_gpu.cpp index 6989d73d50..d7122cb5f3 100644 --- a/src/GPU/pair_lj_gromacs_gpu.cpp +++ b/src/GPU/pair_lj_gromacs_gpu.cpp @@ -97,10 +97,21 @@ void PairLJGromacsGPU::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 = ljgrm_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); diff --git a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp b/src/GPU/pair_lj_sdk_coul_long_gpu.cpp index 3bcaa78d46..cd76bbd2e9 100644 --- a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_sdk_coul_long_gpu.cpp @@ -112,9 +112,20 @@ void PairLJSDKCoulLongGPU::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 = sdkl_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, diff --git a/src/GPU/pair_lj_sdk_gpu.cpp b/src/GPU/pair_lj_sdk_gpu.cpp index c0a3e8ec39..5f07bdbb6c 100644 --- a/src/GPU/pair_lj_sdk_gpu.cpp +++ b/src/GPU/pair_lj_sdk_gpu.cpp @@ -97,9 +97,20 @@ void PairLJSDKGPU::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 = sdk_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, diff --git a/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp b/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp index d001c282e2..a9ddf81bf0 100644 --- a/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp +++ b/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp @@ -98,9 +98,20 @@ void PairLJSFDipoleSFGPU::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 = dplsf_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, diff --git a/src/GPU/pair_mie_cut_gpu.cpp b/src/GPU/pair_mie_cut_gpu.cpp index 84cc903dee..4db07ab79e 100644 --- a/src/GPU/pair_mie_cut_gpu.cpp +++ b/src/GPU/pair_mie_cut_gpu.cpp @@ -93,10 +93,21 @@ void PairMIECutGPU::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 = mie_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); diff --git a/src/GPU/pair_morse_gpu.cpp b/src/GPU/pair_morse_gpu.cpp index 5bcda54d85..fc966f6533 100644 --- a/src/GPU/pair_morse_gpu.cpp +++ b/src/GPU/pair_morse_gpu.cpp @@ -91,10 +91,21 @@ void PairMorseGPU::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 = mor_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); diff --git a/src/GPU/pair_resquared_gpu.cpp b/src/GPU/pair_resquared_gpu.cpp index b03834d5d1..0bcabb451c 100644 --- a/src/GPU/pair_resquared_gpu.cpp +++ b/src/GPU/pair_resquared_gpu.cpp @@ -121,9 +121,20 @@ void PairRESquaredGPU::compute(int eflag, int vflag) } 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 = re_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, diff --git a/src/GPU/pair_soft_gpu.cpp b/src/GPU/pair_soft_gpu.cpp index 04efb1e96a..48a4f689ff 100644 --- a/src/GPU/pair_soft_gpu.cpp +++ b/src/GPU/pair_soft_gpu.cpp @@ -96,10 +96,21 @@ void PairSoftGPU::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 = soft_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); diff --git a/src/GPU/pair_sw_gpu.cpp b/src/GPU/pair_sw_gpu.cpp index 8e75aff545..4c4502828d 100644 --- a/src/GPU/pair_sw_gpu.cpp +++ b/src/GPU/pair_sw_gpu.cpp @@ -103,10 +103,21 @@ void PairSWGPU::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 = sw_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); diff --git a/src/GPU/pair_table_gpu.cpp b/src/GPU/pair_table_gpu.cpp index 563b070bda..858a2107dc 100644 --- a/src/GPU/pair_table_gpu.cpp +++ b/src/GPU/pair_table_gpu.cpp @@ -99,9 +99,20 @@ void PairTableGPU::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 = table_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, diff --git a/src/GPU/pair_tersoff_gpu.cpp b/src/GPU/pair_tersoff_gpu.cpp index 33bac49e5e..d7b1ef5dd5 100644 --- a/src/GPU/pair_tersoff_gpu.cpp +++ b/src/GPU/pair_tersoff_gpu.cpp @@ -107,10 +107,21 @@ void PairTersoffGPU::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 = tersoff_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); diff --git a/src/GPU/pair_tersoff_mod_gpu.cpp b/src/GPU/pair_tersoff_mod_gpu.cpp index ebcdf0f7dd..1b35045902 100644 --- a/src/GPU/pair_tersoff_mod_gpu.cpp +++ b/src/GPU/pair_tersoff_mod_gpu.cpp @@ -100,10 +100,21 @@ void PairTersoffMODGPU::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 = tersoff_mod_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); diff --git a/src/GPU/pair_tersoff_zbl_gpu.cpp b/src/GPU/pair_tersoff_zbl_gpu.cpp index 09b5a7f838..ae50552f14 100644 --- a/src/GPU/pair_tersoff_zbl_gpu.cpp +++ b/src/GPU/pair_tersoff_zbl_gpu.cpp @@ -108,10 +108,21 @@ void PairTersoffZBLGPU::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 = tersoff_zbl_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); diff --git a/src/GPU/pair_ufm_gpu.cpp b/src/GPU/pair_ufm_gpu.cpp index 49ed6289e1..cea898b050 100644 --- a/src/GPU/pair_ufm_gpu.cpp +++ b/src/GPU/pair_ufm_gpu.cpp @@ -98,10 +98,21 @@ void PairUFMGPU::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 = ufml_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); diff --git a/src/GPU/pair_vashishta_gpu.cpp b/src/GPU/pair_vashishta_gpu.cpp index 6f0d938440..ccd2773130 100644 --- a/src/GPU/pair_vashishta_gpu.cpp +++ b/src/GPU/pair_vashishta_gpu.cpp @@ -104,10 +104,21 @@ void PairVashishtaGPU::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 = vashishta_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); diff --git a/src/GPU/pair_yukawa_colloid_gpu.cpp b/src/GPU/pair_yukawa_colloid_gpu.cpp index 7bbed7d89b..c3439e3306 100644 --- a/src/GPU/pair_yukawa_colloid_gpu.cpp +++ b/src/GPU/pair_yukawa_colloid_gpu.cpp @@ -94,11 +94,22 @@ void PairYukawaColloidGPU::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 = ykcolloid_gpu_compute_n(neighbor->ago, inum, nall, atom->x, atom->type, - domain->sublo, - domain->subhi, atom->tag, + sublo, + subhi, atom->tag, atom->nspecial, atom->special, eflag, vflag, eflag_atom, vflag_atom, host_start, &ilist, diff --git a/src/GPU/pair_yukawa_gpu.cpp b/src/GPU/pair_yukawa_gpu.cpp index 9d702daf20..b9b9d6e0a4 100644 --- a/src/GPU/pair_yukawa_gpu.cpp +++ b/src/GPU/pair_yukawa_gpu.cpp @@ -93,10 +93,21 @@ void PairYukawaGPU::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 = yukawa_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); diff --git a/src/GPU/pair_zbl_gpu.cpp b/src/GPU/pair_zbl_gpu.cpp index 23c3c077fa..d0cbfa1d7c 100644 --- a/src/GPU/pair_zbl_gpu.cpp +++ b/src/GPU/pair_zbl_gpu.cpp @@ -96,10 +96,21 @@ void PairZBLGPU::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 = zbl_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);