From 8dad40ea49029bcce2cf0d89ce38858b67e3057c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 12 May 2021 00:17:12 -0400 Subject: [PATCH] apply clang-format --- src/GPU/pair_lj_smooth_gpu.cpp | 169 +++++++++++++++------------------ src/GPU/pair_lj_smooth_gpu.h | 11 +-- 2 files changed, 82 insertions(+), 98 deletions(-) diff --git a/src/GPU/pair_lj_smooth_gpu.cpp b/src/GPU/pair_lj_smooth_gpu.cpp index b47dc6a131..1613e18fa3 100644 --- a/src/GPU/pair_lj_smooth_gpu.cpp +++ b/src/GPU/pair_lj_smooth_gpu.cpp @@ -16,59 +16,52 @@ ------------------------------------------------------------------------- */ #include "pair_lj_smooth_gpu.h" -#include -#include -#include #include "atom.h" #include "atom_vec.h" #include "comm.h" +#include "domain.h" +#include "error.h" #include "force.h" -#include "neighbor.h" -#include "neigh_list.h" +#include "gpu_extra.h" #include "integrate.h" #include "memory.h" -#include "error.h" +#include "neigh_list.h" #include "neigh_request.h" +#include "neighbor.h" +#include "suffix.h" #include "universe.h" #include "update.h" -#include "domain.h" -#include "gpu_extra.h" -#include "suffix.h" + +#include +#include using namespace LAMMPS_NS; -// External functions from cuda library for atom decomposition +// External functions from gpu library for atom decomposition -int ljsmt_gpu_init(const int ntypes, double **cutsq, double **host_lj1, - double **host_lj2, double **host_lj3, double **host_lj4, - double **offset, double *special_lj, const int nlocal, - const int nall, const int max_nbors, const int maxspecial, - const double cell_size, int &gpu_mode, FILE *screen, - double **host_ljsw0, double **host_ljsw1, double **host_ljsw2, - double **host_ljsw3, double **host_ljsw4, - double **cut_inner, double **cut_innersq); +int ljsmt_gpu_init(const int ntypes, double **cutsq, double **host_lj1, double **host_lj2, + double **host_lj3, double **host_lj4, double **offset, double *special_lj, + const int nlocal, const int nall, const int max_nbors, const int maxspecial, + const double cell_size, int &gpu_mode, FILE *screen, double **host_ljsw0, + double **host_ljsw1, double **host_ljsw2, double **host_ljsw3, + double **host_ljsw4, double **cut_inner, double **cut_innersq); -void ljsmt_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1, - double **host_lj2, double **host_lj3, double **host_lj4, - double **offset, - double **host_ljsw0, double **host_ljsw1, double **host_ljsw2, - double **host_ljsw3, double **host_ljsw4, - double **cut_inner, double **cut_innersq); +void ljsmt_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1, double **host_lj2, + double **host_lj3, double **host_lj4, double **offset, double **host_ljsw0, + double **host_ljsw1, double **host_ljsw2, double **host_ljsw3, + double **host_ljsw4, double **cut_inner, double **cut_innersq); void ljsmt_gpu_clear(); -int ** ljsmt_gpu_compute_n(const int ago, const int inum, - const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, 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); -void ljsmt_gpu_compute(const int ago, const int inum, 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); +int **ljsmt_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, + int *host_type, double *sublo, double *subhi, tagint *tag, 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); +void ljsmt_gpu_compute(const int ago, const int inum, 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 ljsmt_gpu_bytes(); /* ---------------------------------------------------------------------- */ @@ -94,7 +87,7 @@ PairLJSmoothGPU::~PairLJSmoothGPU() void PairLJSmoothGPU::compute(int eflag, int vflag) { - ev_init(eflag,vflag); + ev_init(eflag, vflag); int nall = atom->nlocal + atom->nghost; int inum, host_start; @@ -102,7 +95,7 @@ void PairLJSmoothGPU::compute(int eflag, int vflag) bool success = true; int *ilist, *numneigh, **firstneigh; if (gpu_mode != GPU_FORCE) { - double sublo[3],subhi[3]; + double sublo[3], subhi[3]; if (domain->triclinic == 0) { sublo[0] = domain->sublo[0]; sublo[1] = domain->sublo[1]; @@ -111,28 +104,24 @@ void PairLJSmoothGPU::compute(int eflag, int vflag) subhi[1] = domain->subhi[1]; subhi[2] = domain->subhi[2]; } else { - domain->bbox(domain->sublo_lamda,domain->subhi_lamda,sublo,subhi); + domain->bbox(domain->sublo_lamda, domain->subhi_lamda, sublo, subhi); } inum = atom->nlocal; - firstneigh = ljsmt_gpu_compute_n(neighbor->ago, inum, nall, - 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); + firstneigh = + ljsmt_gpu_compute_n(neighbor->ago, inum, nall, 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); } else { inum = list->inum; ilist = list->ilist; numneigh = list->numneigh; firstneigh = list->firstneigh; - ljsmt_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, - ilist, numneigh, firstneigh, eflag, vflag, eflag_atom, - vflag_atom, host_start, cpu_time, success); + ljsmt_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, ilist, numneigh, firstneigh, + eflag, vflag, eflag_atom, vflag_atom, host_start, cpu_time, success); } - if (!success) - error->one(FLERR,"Insufficient memory on accelerator"); + if (!success) error->one(FLERR, "Insufficient memory on accelerator"); - if (host_startnewton_pair) - error->all(FLERR,"Cannot use newton pair with lj/smooth/gpu pair style"); + if (force->newton_pair) error->all(FLERR, "Cannot use newton pair with lj/smooth/gpu pair style"); // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; @@ -157,10 +145,9 @@ void PairLJSmoothGPU::init_style() 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)) { - cut = init_one(i,j); + cut = init_one(i, j); cut *= cut; - if (cut > maxcut) - maxcut = cut; + if (cut > maxcut) maxcut = cut; cutsq[i][j] = cutsq[j][i] = cut; } else cutsq[i][j] = cutsq[j][i] = 0.0; @@ -168,19 +155,17 @@ void PairLJSmoothGPU::init_style() } double cell_size = sqrt(maxcut) + neighbor->skin; - int maxspecial=0; - if (atom->molecular) - maxspecial=atom->maxspecial; + int maxspecial = 0; + if (atom->molecular) maxspecial = atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; - int success = ljsmt_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, - offset, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, mnf, maxspecial, - cell_size, gpu_mode, screen, ljsw0, ljsw1, ljsw2, - ljsw3, ljsw4, cut_inner, cut_inner_sq); - GPU_EXTRA::check_flag(success,error,world); + int success = + ljsmt_gpu_init(atom->ntypes + 1, cutsq, lj1, lj2, lj3, lj4, offset, force->special_lj, + atom->nlocal, atom->nlocal + atom->nghost, mnf, maxspecial, cell_size, + gpu_mode, screen, ljsw0, ljsw1, ljsw2, ljsw3, ljsw4, cut_inner, cut_inner_sq); + GPU_EXTRA::check_flag(success, error, world); if (gpu_mode == GPU_FORCE) { - int irequest = neighbor->request(this,instance_me); + int irequest = neighbor->request(this, instance_me); neighbor->requests[irequest]->half = 0; neighbor->requests[irequest]->full = 1; } @@ -192,7 +177,8 @@ void PairLJSmoothGPU::reinit() { Pair::reinit(); - ljsmt_gpu_reinit(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, offset, ljsw0, ljsw1, ljsw2, ljsw3, ljsw4, cut_inner, cut_inner_sq); + ljsmt_gpu_reinit(atom->ntypes + 1, cutsq, lj1, lj2, lj3, lj4, offset, ljsw0, ljsw1, ljsw2, ljsw3, + ljsw4, cut_inner, cut_inner_sq); } /* ---------------------------------------------------------------------- */ @@ -205,12 +191,13 @@ double PairLJSmoothGPU::memory_usage() /* ---------------------------------------------------------------------- */ -void PairLJSmoothGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */, - int *ilist, int *numneigh, int **firstneigh) { - int i,j,ii,jj,jnum,itype,jtype; - double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; - double rsq,r2inv,r6inv,forcelj,factor_lj; - double r,t,tsq,fskin; +void PairLJSmoothGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */, int *ilist, + int *numneigh, int **firstneigh) +{ + int i, j, ii, jj, jnum, itype, jtype; + double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair; + double rsq, r2inv, r6inv, forcelj, factor_lj; + double r, t, tsq, fskin; int *jlist; double **x = atom->x; @@ -237,43 +224,41 @@ void PairLJSmoothGPU::cpu_compute(int start, int inum, int eflag, int /* vflag * delx = xtmp - x[j][0]; dely = ytmp - x[j][1]; delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; + rsq = delx * delx + dely * dely + delz * delz; jtype = type[j]; if (rsq < cutsq[itype][jtype]) { - r2inv = 1.0/rsq; + r2inv = 1.0 / rsq; if (rsq < cut_inner_sq[itype][jtype]) { - r6inv = r2inv*r2inv*r2inv; - forcelj = r6inv * (lj1[itype][jtype]*r6inv-lj2[itype][jtype]); + r6inv = r2inv * r2inv * r2inv; + forcelj = r6inv * (lj1[itype][jtype] * r6inv - lj2[itype][jtype]); } else { r = sqrt(rsq); t = r - cut_inner[itype][jtype]; - tsq = t*t; - fskin = ljsw1[itype][jtype] + ljsw2[itype][jtype]*t + - ljsw3[itype][jtype]*tsq + ljsw4[itype][jtype]*tsq*t; - forcelj = fskin*r; + tsq = t * t; + fskin = ljsw1[itype][jtype] + ljsw2[itype][jtype] * t + ljsw3[itype][jtype] * tsq + + ljsw4[itype][jtype] * tsq * t; + forcelj = fskin * r; } - fpair = factor_lj*forcelj*r2inv; + fpair = factor_lj * forcelj * r2inv; - f[i][0] += delx*fpair; - f[i][1] += dely*fpair; - f[i][2] += delz*fpair; + f[i][0] += delx * fpair; + f[i][1] += dely * fpair; + f[i][2] += delz * fpair; if (eflag) { if (rsq < cut_inner_sq[itype][jtype]) - evdwl = r6inv * (lj3[itype][jtype]*r6inv - - lj4[itype][jtype]) - offset[itype][jtype]; + evdwl = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype]; else - evdwl = ljsw0[itype][jtype] - ljsw1[itype][jtype]*t - - ljsw2[itype][jtype]*tsq/2.0 - ljsw3[itype][jtype]*tsq*t/3.0 - - ljsw4[itype][jtype]*tsq*tsq/4.0 - offset[itype][jtype]; + evdwl = ljsw0[itype][jtype] - ljsw1[itype][jtype] * t - + ljsw2[itype][jtype] * tsq / 2.0 - ljsw3[itype][jtype] * tsq * t / 3.0 - + ljsw4[itype][jtype] * tsq * tsq / 4.0 - offset[itype][jtype]; evdwl *= factor_lj; } - if (evflag) ev_tally_full(i,evdwl,0.0,fpair,delx,dely,delz); + if (evflag) ev_tally_full(i, evdwl, 0.0, fpair, delx, dely, delz); } } } } - diff --git a/src/GPU/pair_lj_smooth_gpu.h b/src/GPU/pair_lj_smooth_gpu.h index 414ce4c2d2..2b7f978f0c 100644 --- a/src/GPU/pair_lj_smooth_gpu.h +++ b/src/GPU/pair_lj_smooth_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - -PairStyle(lj/smooth/gpu,PairLJSmoothGPU) - +// clang-format off +PairStyle(lj/smooth/gpu, PairLJSmoothGPU); +// clang-format on #else #ifndef LMP_PAIR_LJ_SMOOTH_GPU_H @@ -34,14 +34,14 @@ class PairLJSmoothGPU : public PairLJSmooth { void reinit(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif @@ -57,4 +57,3 @@ E: Cannot use newton pair with lj/smooth/gpu pair style Self-explanatory. */ -