forked from lijiext/lammps
430 lines
13 KiB
Plaintext
430 lines
13 KiB
Plaintext
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Contributing authors: Mike Brown (SNL), wmbrown@sandia.gov
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Peng Wang (Nvidia), penwang@nvidia.com
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Paul Crozier (SNL), pscrozi@sandia.gov
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------------------------------------------------------------------------- */
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#include <iostream>
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#include <cassert>
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#include "nvc_macros.h"
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#include "nvc_timer.h"
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#include "nvc_device.h"
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#include "pair_gpu_texture.h"
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#include "pair_gpu_cell.h"
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#include "lj_gpu_memory.cu"
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#include "lj_gpu_kernel.h"
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#ifdef WINDLL
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#include <windows.h>
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BOOL APIENTRY DllMain(HANDLE hModule, DWORD dwReason, LPVOID lpReserved)
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{
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return TRUE;
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}
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#endif
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#ifdef WINDLL
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#define EXTERN extern "C" __declspec(dllexport)
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#else
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#define EXTERN
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#endif
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using namespace std;
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static LJ_GPU_Memory<PRECISION,ACC_PRECISION> LJMF;
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#define LJMT LJ_GPU_Memory<numtyp,acctyp>
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static float kernelTime = 0.0;
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static int ncell1D;
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static float *energy, *d_energy;
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static float3 *d_force, *f_temp, *v_temp, *d_virial;
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static cell_list cell_list_gpu;
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// ---------------------------------------------------------------------------
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// Convert something to a string
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// ---------------------------------------------------------------------------
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#include <sstream>
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template <class t>
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inline string lj_gpu_toa(const t& in) {
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ostringstream o;
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o.precision(2);
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o << in;
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return o.str();
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}
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// ---------------------------------------------------------------------------
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// Return string with GPU info
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// ---------------------------------------------------------------------------
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EXTERN void lj_gpu_name(const int id, const int max_nbors, char * name) {
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string sname=LJMF.gpu.name(id)+", "+
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lj_gpu_toa(LJMF.gpu.cores(id))+" cores, "+
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lj_gpu_toa(LJMF.gpu.gigabytes(id))+" GB, "+
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lj_gpu_toa(LJMF.gpu.clock_rate(id))+" GHZ";
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strcpy(name,sname.c_str());
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}
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// ---------------------------------------------------------------------------
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// Allocate memory on host and device and copy constants to device
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// ---------------------------------------------------------------------------
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EXTERN bool lj_gpu_init(int &ij_size, const int ntypes, double **cutsq,double **sigma,
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double **epsilon, double **host_lj1, double **host_lj2,
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double **host_lj3, double **host_lj4, double **offset,
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double *special_lj, double *boxlo, double *boxhi,
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double cell_size, double skin,
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const int max_nbors, const int gpu_id) {
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LJMF.gpu.init();
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if (LJMF.gpu.num_devices()==0)
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return false;
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ij_size=IJ_SIZE;
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bool ret = LJMF.init(ij_size, ntypes, cutsq, sigma, epsilon, host_lj1, host_lj2,
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host_lj3, host_lj4, offset, special_lj, max_nbors, gpu_id);
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ncell1D = ceil(((boxhi[0] - boxlo[0]) + 2.0*cell_size) / cell_size);
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init_cell_list_const(cell_size, skin, boxlo, boxhi);
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return ret;
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}
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// ---------------------------------------------------------------------------
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// Clear memory on host and device
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// ---------------------------------------------------------------------------
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EXTERN void lj_gpu_clear() {
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free(energy);
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free(v_temp);
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cudaFreeHost(f_temp);
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cudaFree(d_force);
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cudaFree(d_energy);
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cudaFree(d_virial);
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clear_cell_list(cell_list_gpu);
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LJMF.clear();
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}
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// ---------------------------------------------------------------------------
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// Calculate energies and forces for all ij interactions
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// ---------------------------------------------------------------------------
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template <class numtyp, class acctyp>
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void _lj_gpu(LJMT &ljm, const bool eflag, const bool vflag, const bool rebuild){
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// Compute the block size and grid size to keep all cores busy
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const int BX=BLOCK_1D;
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int GX=static_cast<int>(ceil(static_cast<double>(ljm.atom.inum())/BX));
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ljm.time_pair.start();
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if (ljm.shared_types)
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kernel_lj_fast<numtyp,acctyp><<<GX,BX,0,ljm.pair_stream>>>
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(ljm.special_lj.begin(), ljm.nbor.dev_nbor.begin(),
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ljm.nbor.ij.begin(), ljm.nbor.dev_nbor.row_size(),
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ljm.atom.ans.begin(), ljm.atom.ans.row_size(), eflag,
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vflag, ljm.atom.inum(), ljm.atom.nall());
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else
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kernel_lj<numtyp,acctyp><<<GX,BX,0,ljm.pair_stream>>>
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(ljm.special_lj.begin(), ljm.nbor.dev_nbor.begin(),
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ljm.nbor.ij.begin(), ljm.nbor.dev_nbor.row_size(),
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ljm.atom.ans.begin(), ljm.atom.ans.row_size(), eflag,
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vflag, ljm.atom.inum(), ljm.atom.nall());
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ljm.time_pair.stop();
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}
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EXTERN void lj_gpu(const bool eflag, const bool vflag, const bool rebuild) {
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_lj_gpu<PRECISION,ACC_PRECISION>(LJMF, eflag,vflag,rebuild);
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}
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template <class numtyp, class acctyp>
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double _lj_gpu_cell(LJMT &ljm, double **force, double *virial,
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double **host_x, int *host_type, const int inum,
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const int nall, const int ago, const bool eflag, const bool vflag,
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const double *boxlo, const double *boxhi)
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{
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ljm.atom.nall(nall);
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ljm.atom.inum(inum);
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ljm.nbor.time_nbor.start();
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ljm.nbor.time_nbor.stop();
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double evdwl=0.0;
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static int buffer = CELL_SIZE;
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static int ncell = (int)pow((float)ncell1D,3);
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static int first_call = 1;
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// allocate memory on CPU and GPU
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if (first_call) {
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energy = (float*) malloc(inum*sizeof(float));
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v_temp = (float3*)malloc(inum*2*sizeof(float3));
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cudaMallocHost((void**)&f_temp, inum*sizeof(float3));
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cudaMalloc((void**)&d_force, inum*sizeof(float3));
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cudaMalloc((void**)&d_energy, inum*sizeof(float));
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cudaMalloc((void**)&d_virial, inum*3*sizeof(float3));
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init_cell_list(cell_list_gpu, nall, ncell, buffer);
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first_call = 0;
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}
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if (!first_call && ago == 0) {
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free(energy);
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free(v_temp);
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cudaFreeHost(f_temp);
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cudaFree(d_force);
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cudaFree(d_energy);
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cudaFree(d_virial);
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energy = (float*) malloc(inum*sizeof(float));
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v_temp = (float3*)malloc(inum*2*sizeof(float3));
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cudaMallocHost((void**)&f_temp, inum*sizeof(float3));
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cudaMalloc((void**)&d_force, inum*sizeof(float3));
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cudaMalloc((void**)&d_energy, inum*sizeof(float));
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cudaMalloc((void**)&d_virial, inum*3*sizeof(float3));
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clear_cell_list(cell_list_gpu);
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init_cell_list(cell_list_gpu, nall, ncell, buffer);
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}
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// build cell-list on GPU
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ljm.atom.time_atom.start();
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build_cell_list(host_x[0], host_type, cell_list_gpu,
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ncell, ncell1D, buffer, inum, nall, ago);
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ljm.atom.time_atom.stop();
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ljm.time_pair.start();
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#ifdef TIMING
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cudaEvent_t start, stop;
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cudaEventCreate(&start);
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cudaEventCreate(&stop);
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cudaEventRecord(start, 0);
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#endif
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// call the cell-list force kernel
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const int BX=BLOCK_1D;
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dim3 GX(ncell1D, ncell1D*ncell1D);
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if (eflag == 0 && vflag == 0) {
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kernel_lj_cell<false,false><<<GX, BX, 0>>>
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(d_force, d_energy, d_virial,
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cell_list_gpu.pos,
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cell_list_gpu.idx,
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cell_list_gpu.type,
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cell_list_gpu.natom,
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inum, nall, ncell);
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} else {
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kernel_lj_cell<true,true><<<GX, BX, 3*sizeof(float)*MAX_SHARED_TYPES*MAX_SHARED_TYPES>>>
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(d_force, d_energy, d_virial,
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cell_list_gpu.pos,
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cell_list_gpu.idx,
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cell_list_gpu.type,
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cell_list_gpu.natom,
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inum, nall, ncell);
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}
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#ifdef TIMING
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cudaEventRecord(stop, 0);
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cudaEventSynchronize(stop);
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float kTime;
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cudaEventElapsedTime(&kTime, start, stop);
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kernelTime += kTime;
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printf("kernelTime = %f, eflag=%d, vflag=%d\n", kTime, eflag, vflag);
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cudaEventDestroy(start);
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cudaEventDestroy(stop);
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#endif
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// copy results from GPU to CPU
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cudaMemcpy(f_temp, d_force, inum*sizeof(float3), cudaMemcpyDeviceToHost);
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if (eflag) {
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cudaMemcpy(energy, d_energy, inum*sizeof(float), cudaMemcpyDeviceToHost);
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for (int i = 0; i < inum; i++) {
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evdwl += energy[i];
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}
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evdwl *= 0.5f;
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}
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if (vflag) {
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cudaMemcpy(v_temp, d_virial, inum*2*sizeof(float3), cudaMemcpyDeviceToHost);
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for (int i = 0; i < inum; i++) {
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virial[0] += v_temp[2*i].x;
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virial[1] += v_temp[2*i].y;
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virial[2] += v_temp[2*i].z;
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virial[3] += v_temp[2*i+1].x;
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virial[4] += v_temp[2*i+1].y;
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virial[5] += v_temp[2*i+1].z;
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}
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for (int i = 0; i < 6; i++)
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virial[i] *= 0.5f;
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}
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for (int i = 0; i < inum; i++) {
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force[i][0] += f_temp[i].x;
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force[i][1] += f_temp[i].y;
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force[i][2] += f_temp[i].z;
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}
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ljm.time_pair.stop();
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ljm.atom.time_atom.add_to_total();
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ljm.nbor.time_nbor.add_to_total();
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ljm.time_pair.add_to_total();
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return evdwl;
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}
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EXTERN double lj_gpu_cell(double **force, double *virial, double **host_x, int *host_type, const int inum, const int nall,
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const int ago, const bool eflag, const bool vflag,
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const double *boxlo, const double *boxhi)
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{
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return _lj_gpu_cell<PRECISION,ACC_PRECISION>(LJMF, force, virial, host_x, host_type, inum, nall,
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ago, eflag, vflag, boxlo, boxhi);
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}
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template <class numtyp, class acctyp>
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double _lj_gpu_n2(LJMT &ljm, double **force, double *virial,
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double **host_x, int *host_type, const int inum, const int nall, const bool eflag, const bool vflag,
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const double *boxlo, const double *boxhi)
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{
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ljm.atom.nall(nall);
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ljm.atom.inum(inum);
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ljm.nbor.time_nbor.start();
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ljm.nbor.time_nbor.stop();
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double evdwl=0.0;
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#ifdef NOUSE
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static int first_call = 1;
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if (first_call) {
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energy = (float*) malloc(inum*sizeof(float));
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v_temp = (float3*) malloc(inum*2*sizeof(float3));
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cudaMallocHost((void**)&f_temp, inum*sizeof(float3));
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cudaMallocHost((void**)&pos_temp, nall*sizeof(float3));
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cudaMalloc((void**)&d_force, inum*sizeof(float3));
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cudaMalloc((void**)&d_energy, inum*sizeof(float));
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cudaMalloc((void**)&d_virial, inum*3*sizeof(float3));
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cudaMalloc((void**)&d_pos, nall*sizeof(float3));
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cudaMalloc((void**)&d_type, nall*sizeof(int));
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first_call = 0;
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}
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ljm.atom.time_atom.start();
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double *atom_pos = host_x[0];
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for (int i = 0; i < 3*nall; i+=3) {
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pos_temp[i/3] = make_float3(atom_pos[i], atom_pos[i+1], atom_pos[i+2]);
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}
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cudaMemcpy(d_pos, pos_temp, nall*sizeof(float3), cudaMemcpyHostToDevice);
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cudaMemcpy(d_type, host_type, nall*sizeof(int), cudaMemcpyHostToDevice);
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ljm.atom.time_atom.stop();
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ljm.time_pair.start();
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// Compute the block size and grid size to keep all cores busy
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const int BX=BLOCK_1D;
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dim3 GX(static_cast<int>(ceil(static_cast<double>(inum)/BX)));
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#ifdef TIMING
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cudaEvent_t start, stop;
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cudaEventCreate(&start);
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cudaEventCreate(&stop);
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cudaEventRecord(start, 0);
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#endif
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// N^2 force kernel
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kernel_lj_n2<numtyp, acctyp><<<GX, BX>>>(d_force, d_energy, d_virial,
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d_pos, d_type, eflag, vflag, inum, nall);
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#ifdef TIMING
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cudaEventRecord(stop, 0);
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cudaEventSynchronize(stop);
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float kTime;
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cudaEventElapsedTime(&kTime, start, stop);
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kernelTime += kTime;
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printf("kernelTime = %f, eflag=%d, vflag=%d\n", kTime, eflag, vflag);
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cudaEventDestroy(start);
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cudaEventDestroy(stop);
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#endif
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// copy results from GPU to CPU
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cudaMemcpy(f_temp, d_force, inum*sizeof(float3), cudaMemcpyDeviceToHost);
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if (eflag) {
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cudaMemcpy(energy, d_energy, inum*sizeof(float), cudaMemcpyDeviceToHost);
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for (int i = 0; i < inum; i++) {
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evdwl += energy[i];
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}
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evdwl *= 0.5f;
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}
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if (vflag) {
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cudaMemcpy(v_temp, d_virial, inum*2*sizeof(float3), cudaMemcpyDeviceToHost);
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for (int i = 0; i < inum; i++) {
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virial[0] += v_temp[2*i].x;
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virial[1] += v_temp[2*i].y;
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virial[2] += v_temp[2*i].z;
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virial[3] += v_temp[2*i+1].x;
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virial[4] += v_temp[2*i+1].y;
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virial[5] += v_temp[2*i+1].z;
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}
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for (int i = 0; i < 6; i++)
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virial[i] *= 0.5f;
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}
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for (int i = 0; i < inum; i++) {
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force[i][0] += f_temp[i].x;
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force[i][1] += f_temp[i].y;
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force[i][2] += f_temp[i].z;
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}
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#endif
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ljm.time_pair.stop();
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ljm.atom.time_atom.add_to_total();
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ljm.nbor.time_nbor.add_to_total();
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ljm.time_pair.add_to_total();
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return evdwl;
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}
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EXTERN double lj_gpu_n2(double **force, double *virial, double **host_x, int *host_type, const int inum, const int nall,
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const bool eflag, const bool vflag,
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const double *boxlo, const double *boxhi)
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{
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return _lj_gpu_n2<PRECISION,ACC_PRECISION>(LJMF, force, virial, host_x, host_type, inum, nall,
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eflag, vflag, boxlo, boxhi);
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}
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EXTERN void lj_gpu_time() {
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cout.precision(4);
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cout << "Atom copy: " << LJMF.atom.time_atom.total_seconds() << " s.\n";
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cout << "Neighbor copy: " << LJMF.nbor.time_nbor.total_seconds() << " s.\n";
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cout << "LJ calc: " << LJMF.time_pair.total_seconds() << " s.\n";
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cout << "Answer copy: " << LJMF.atom.time_answer.total_seconds() << " s.\n";
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}
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EXTERN int lj_gpu_num_devices() {
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return LJMF.gpu.num_devices();
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}
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EXTERN double lj_gpu_bytes() {
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return LJMF.host_memory_usage();
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}
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