diff --git a/lib/gpu/lal_amoeba.cpp b/lib/gpu/lal_amoeba.cpp index 5e19997913..805c4c4b26 100644 --- a/lib/gpu/lal_amoeba.cpp +++ b/lib/gpu/lal_amoeba.cpp @@ -281,13 +281,7 @@ int AmoebaT::polar_real(const int eflag, const int vflag) { const int BX=this->block_size(); const int GX=static_cast(ceil(static_cast(ainum)/(BX/this->_threads_per_atom))); - /* - const int cus = this->device->gpu->cus(); - while (GX < cus && GX > 1) { - BX /= 2; - GX=static_cast(ceil(static_cast(ainum)/(BX/this->_threads_per_atom))); - } - */ + this->time_pair.start(); // Build the short neighbor list if not done yet diff --git a/lib/gpu/lal_hippo.cpp b/lib/gpu/lal_hippo.cpp index 8d6ad5dfb2..3511d82b00 100644 --- a/lib/gpu/lal_hippo.cpp +++ b/lib/gpu/lal_hippo.cpp @@ -603,13 +603,7 @@ int HippoT::polar_real(const int eflag, const int vflag) { const int BX=this->block_size(); const int GX=static_cast(ceil(static_cast(ainum)/(BX/this->_threads_per_atom))); - /* - const int cus = this->device->gpu->cus(); - while (GX < cus && GX > 1) { - BX /= 2; - GX=static_cast(ceil(static_cast(ainum)/(BX/this->_threads_per_atom))); - } - */ + this->time_pair.start(); // Build the short neighbor list if not done yet diff --git a/lib/gpu/lal_sph_lj.cpp b/lib/gpu/lal_sph_lj.cpp index 3abef71cfb..02b5cc0765 100644 --- a/lib/gpu/lal_sph_lj.cpp +++ b/lib/gpu/lal_sph_lj.cpp @@ -107,7 +107,7 @@ int SPHLJT::init(const int ntypes, ef_nall=2000; _max_drhoE_size=static_cast(static_cast(ef_nall)*1.10); - drhoE.alloc(_max_drhoE_size,*(this->ucl_device),UCL_READ_WRITE,UCL_READ_WRITE); + drhoE.alloc(_max_drhoE_size*2,*(this->ucl_device),UCL_READ_WRITE,UCL_READ_WRITE); _allocated=true; this->_max_bytes=coeff.row_bytes()+drhoE.row_bytes()+sp_lj.row_bytes(); @@ -134,7 +134,7 @@ double SPHLJT::host_memory_usage() const { template void SPHLJT::update_drhoE(void **drhoE_ptr) { *drhoE_ptr=drhoE.host.begin(); - drhoE.update_host(_max_drhoE_size,false); + drhoE.update_host(_max_drhoE_size*2,false); } // --------------------------------------------------------------------------- @@ -148,7 +148,7 @@ int SPHLJT::loop(const int eflag, const int vflag) { // Resize drhoE array if necessary if (nall > _max_drhoE_size) { _max_drhoE_size=static_cast(static_cast(nall)*1.10); - drhoE.resize(_max_drhoE_size); + drhoE.resize(_max_drhoE_size*2); } // signal that we need to transfer extra data from the host diff --git a/lib/gpu/lal_sph_lj_ext.cpp b/lib/gpu/lal_sph_lj_ext.cpp index 7db601c9eb..f1483c1db8 100644 --- a/lib/gpu/lal_sph_lj_ext.cpp +++ b/lib/gpu/lal_sph_lj_ext.cpp @@ -94,13 +94,15 @@ void sph_lj_gpu_clear() { int ** sph_lj_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, double *sublo, - double *subhi, tagint *tag, int **nspecial, + double *subhi, int **nspecial, tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success, - double **host_v, const double dtinvsqrt, - const int seed, const int timestep, - double *boxlo, double *prd) { + double **host_v, double *boxlo, double *prd) { + double dtinvsqrt = 1.0; + int seed = 0; + int timestep = 0; + tagint* tag = nullptr; return SPHLJMF.compute(ago, inum_full, nall, host_x, host_type, sublo, subhi, tag, nspecial, special, eflag, vflag, eatom, vatom, host_start, ilist, jnum, cpu_time, success, @@ -108,16 +110,18 @@ int ** sph_lj_gpu_compute_n(const int ago, const int inum_full, const int nall, } void sph_lj_gpu_compute(const int ago, const int inum_full, const int nall, - double **host_x, int *host_type, int *ilist, int *numj, - int **firstneigh, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - const double cpu_time, bool &success, tagint *tag, - double **host_v, const double dtinvsqrt, - const int seed, const int timestep, - const int nlocal, double *boxlo, double *prd) { + double **host_x, int *host_type, int *ilist, int *numj, + int **firstneigh, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + const double cpu_time, bool &success, + double **host_v, const int nlocal, double *boxlo, double *prd) { + double dtinvsqrt = 1.0; + int seed = 0; + int timestep = 0; + tagint* tag = nullptr; SPHLJMF.compute(ago, inum_full, nall, host_x, host_type, ilist, numj, - firstneigh, eflag, vflag, eatom, vatom, host_start, cpu_time, success, - tag, host_v, dtinvsqrt, seed, timestep, nlocal, boxlo, prd); + firstneigh, eflag, vflag, eatom, vatom, host_start, cpu_time, success, + tag, host_v, dtinvsqrt, seed, timestep, nlocal, boxlo, prd); } void sph_lj_gpu_get_extra_data(double *host_rho, double *host_esph, diff --git a/src/GPU/pair_sph_lj_gpu.cpp b/src/GPU/pair_sph_lj_gpu.cpp new file mode 100644 index 0000000000..b73153c1ac --- /dev/null +++ b/src/GPU/pair_sph_lj_gpu.cpp @@ -0,0 +1,199 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Trung Dac Nguyen (U Chicago) +------------------------------------------------------------------------- */ + +#include "pair_sph_lj_gpu.h" + +#include "atom.h" +#include "domain.h" +#include "error.h" +#include "force.h" +#include "gpu_extra.h" +#include "info.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "suffix.h" +#include "update.h" + +#include + +using namespace LAMMPS_NS; + +// External functions from cuda library for atom decomposition + +int sph_lj_gpu_init(const int ntypes, double **cutsq, double** host_cut, + double **host_viscosity, double *special_lj, + const int inum, const int nall, + const int max_nbors, const int maxspecial, + const double cell_size, int &gpu_mode, FILE *screen); +void sph_lj_gpu_clear(); +int **sph_lj_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_x, + int *host_type, double *sublo, double *subhi, int **nspecial, + tagint **special, const bool eflag, const bool vflag, const bool eatom, + const bool vatom, int &host_start, int **ilist, int **jnum, + const double cpu_time, bool &success, double **host_v, + double *boxlo, double *prd); +void sph_lj_gpu_compute(const int ago, const int inum_full, const int nall, double **host_x, + int *host_type, int *ilist, int *numj, int **firstneigh, const bool eflag, + const bool vflag, const bool eatom, const bool vatom, int &host_start, + const double cpu_time, bool &success, double **host_v, + const int nlocal, double *boxlo, double *prd); +void sph_lj_gpu_get_extra_data(double *host_rho, double *host_esph, + double *host_cv, double *host_mass); +void sph_lj_gpu_update_drhoE(void **drhoE_ptr); +double sph_lj_gpu_bytes(); + +/* ---------------------------------------------------------------------- */ + +PairSPHLJGPU::PairSPHLJGPU(LAMMPS *lmp) : PairSPHLJ(lmp), gpu_mode(GPU_FORCE) +{ + drhoE_pinned = nullptr; + respa_enable = 0; + reinitflag = 0; + cpu_time = 0.0; + suffix_flag |= Suffix::GPU; + GPU_EXTRA::gpu_ready(lmp->modify, lmp->error); +} + +/* ---------------------------------------------------------------------- + free all arrays +------------------------------------------------------------------------- */ + +PairSPHLJGPU::~PairSPHLJGPU() +{ + sph_lj_gpu_clear(); +} + +/* ---------------------------------------------------------------------- */ + +void PairSPHLJGPU::compute(int eflag, int vflag) +{ + ev_init(eflag, vflag); + + int nall = atom->nlocal + atom->nghost; + int inum, host_start; + + bool success = true; + int *ilist, *numneigh, **firstneigh; + + double *rho = atom->rho; + double *esph = atom->esph; + double *cv = atom->cv; + double *mass = atom->mass; + sph_lj_gpu_get_extra_data(rho, esph, cv, mass); + + 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 = sph_lj_gpu_compute_n( + neighbor->ago, inum, nall, atom->x, atom->type, sublo, subhi, atom->nspecial, + atom->special, eflag, vflag, eflag_atom, vflag_atom, host_start, &ilist, &numneigh, + cpu_time, success, atom->v, domain->boxlo, domain->prd); + } else { + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + sph_lj_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, ilist, numneigh, firstneigh, + eflag, vflag, eflag_atom, vflag_atom, host_start, cpu_time, success, + atom->v, atom->nlocal, domain->boxlo, domain->prd); + } + if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + + // get the drho and dE from device + + double *drho = atom->drho; + double *desph = atom->desph; + sph_lj_gpu_update_drhoE(&drhoE_pinned); + + int nlocal = atom->nlocal; + if (acc_float) { + auto drhoE_ptr = (float *)drhoE_pinned; + int idx = 0; + for (int i = 0; i < nlocal; i++) { + drho[i] = drhoE_ptr[idx]; + desph[i] = drhoE_ptr[idx+1]; + idx += 2; + } + + } else { + auto drhoE_ptr = (double *)drhoE_pinned; + int idx = 0; + for (int i = 0; i < nlocal; i++) { + drho[i] = drhoE_ptr[idx]; + desph[i] = drhoE_ptr[idx+1]; + idx += 2; + } + } + + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairSPHLJGPU::init_style() +{ + + // Repeat cutsq calculation because done after call to init_style + double maxcut = -1.0; + double mcut; + for (int i = 1; i <= atom->ntypes; i++) { + for (int j = i; j <= atom->ntypes; j++) { + if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) { + mcut = init_one(i, j); + mcut *= mcut; + if (mcut > maxcut) maxcut = mcut; + cutsq[i][j] = cutsq[j][i] = mcut; + } else + cutsq[i][j] = cutsq[j][i] = 0.0; + } + } + double cell_size = sqrt(maxcut) + neighbor->skin; + + int maxspecial = 0; + if (atom->molecular != Atom::ATOMIC) maxspecial = atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; + int success = + sph_lj_gpu_init(atom->ntypes + 1, cutsq, cut, viscosity, + force->special_lj, atom->nlocal, atom->nlocal + atom->nghost, + mnf, maxspecial, cell_size, gpu_mode, screen); + GPU_EXTRA::check_flag(success, error, world); + + acc_float = Info::has_accelerator_feature("GPU", "precision", "single"); + + if (gpu_mode == GPU_FORCE) neighbor->add_request(this, NeighConst::REQ_FULL); +} + +/* ---------------------------------------------------------------------- */ + +double PairSPHLJGPU::memory_usage() +{ + double bytes = Pair::memory_usage(); + return bytes + sph_lj_gpu_bytes(); +} diff --git a/src/GPU/pair_sph_lj_gpu.h b/src/GPU/pair_sph_lj_gpu.h new file mode 100644 index 0000000000..9aae3c2d6a --- /dev/null +++ b/src/GPU/pair_sph_lj_gpu.h @@ -0,0 +1,48 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(sph/lj/gpu,PairSPHLJGPU); +// clang-format on +#else + +#ifndef LMP_PAIR_SPH_LJ_GPU_H +#define LMP_PAIR_SPH_LJ_GPU_H + +#include "pair_sph_lj.h" + +namespace LAMMPS_NS { + +class PairSPHLJGPU : public PairSPHLJ { + public: + PairSPHLJGPU(LAMMPS *lmp); + ~PairSPHLJGPU() override; + void cpu_compute(int, int, int, int, int *, int *, int **); + void compute(int, int) override; + void init_style() override; + double memory_usage() override; + + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + + void *drhoE_pinned; + bool acc_float; + + private: + int gpu_mode; + double cpu_time; +}; + +} // namespace LAMMPS_NS +#endif +#endif