2009-08-12 03:00:24 +08:00
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/***************************************************************************
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gb_gpu.cu
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-------------------
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W. Michael Brown
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Gay-Berne anisotropic potential GPU calcultation
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*** Force decomposition by Atom Version ***
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__________________________________________________________________________
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This file is part of the LAMMPS GPU Library
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__________________________________________________________________________
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begin : Tue Jun 23 2009
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copyright : (C) 2009 by W. Michael Brown
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email : wmbrown@sandia.gov
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***************************************************************************/
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/* -----------------------------------------------------------------------
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Copyright (2009) 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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----------------------------------------------------------------------- */
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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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2009-08-14 00:05:41 +08:00
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#include "gb_gpu_memory.cu"
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2009-08-12 03:00:24 +08:00
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#include "gb_gpu_kernel.h"
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using namespace std;
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static GB_GPU_Memory<PRECISION,ACC_PRECISION> GBMF[MAX_GPU_THREADS];
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#define GBMT GB_GPU_Memory<numtyp,acctyp>
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// ---------------------------------------------------------------------------
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// Pack neighbors from dev_ij array into dev_nbor matrix for coalesced access
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// -- Only pack neighbors matching the specified inclusive range of forms
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// -- Only pack neighbors within cutoff
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// ---------------------------------------------------------------------------
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template<class numtyp>
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__global__ void kernel_pack_nbor(int *dev_nbor, const int nbor_pitch,
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const int start, const int inum,
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const int *dev_ij, const int form_low,
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const int form_high, const int nall) {
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// ii indexes the two interacting particles in gi
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int ii=threadIdx.x+INT_MUL(blockIdx.x,blockDim.x)+start;
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if (ii<inum) {
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int *nbor=dev_nbor+ii;
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int i=*nbor;
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nbor+=nbor_pitch;
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int numj=*nbor;
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nbor+=nbor_pitch;
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const int *list=dev_ij+*nbor;
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const int *list_end=list+numj;
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nbor+=nbor_pitch;
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int *nbor_newj=nbor;
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nbor+=nbor_pitch;
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numtyp ix=_x_<numtyp>(i,0);
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numtyp iy=_x_<numtyp>(i,1);
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numtyp iz=_x_<numtyp>(i,2);
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int itype=_x_<numtyp>(i,7);
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int newj=0;
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for ( ; list<list_end; list++) {
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int j=*list;
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if (j>=nall)
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j%=nall;
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int jtype=_x_<numtyp>(j,7);
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if (_form_(itype,jtype)>=form_low && _form_(itype,jtype)<=form_high) {
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// Compute r12;
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numtyp rsq=_x_<numtyp>(j,0)-ix;
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rsq*=rsq;
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numtyp t=_x_<numtyp>(j,1)-iy;
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rsq+=t*t;
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t=_x_<numtyp>(j,2)-iz;
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rsq+=t*t;
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if (rsq< _cutsq_<numtyp>(itype,jtype)) {
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*nbor=j;
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nbor+=nbor_pitch;
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newj++;
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}
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}
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}
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*nbor_newj=newj;
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}
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}
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// ---------------------------------------------------------------------------
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// Pack neighbors from dev_ij array into dev_nbor matrix for coalesced access
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// -- Only pack neighbors matching the specified inclusive range of forms
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// -- Only pack neighbors within cutoff
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// -- Fast version of routine that uses shared memory for LJ constants
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// ---------------------------------------------------------------------------
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template<class numtyp>
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__global__ void kernel_pack_nbor_fast(int *dev_nbor, const int nbor_pitch,
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const int start, const int inum,
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const int *dev_ij, const int form_low,
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const int form_high, const int nall) {
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int ii=threadIdx.x;
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__shared__ int form[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
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__shared__ numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
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if (ii<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
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int itype=ii/MAX_SHARED_TYPES;
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int jtype=ii%MAX_SHARED_TYPES;
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cutsq[ii]=_cutsq_<numtyp>(itype,jtype);
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form[ii]=_form_(itype,jtype);
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}
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ii+=INT_MUL(blockIdx.x,blockDim.x)+start;
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2009-09-04 23:03:44 +08:00
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__syncthreads();
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2009-08-12 03:00:24 +08:00
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if (ii<inum) {
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int *nbor=dev_nbor+ii;
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int i=*nbor;
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nbor+=nbor_pitch;
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int numj=*nbor;
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nbor+=nbor_pitch;
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const int *list=dev_ij+*nbor;
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const int *list_end=list+numj;
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nbor+=nbor_pitch;
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int *nbor_newj=nbor;
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nbor+=nbor_pitch;
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numtyp ix=_x_<numtyp>(i,0);
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numtyp iy=_x_<numtyp>(i,1);
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numtyp iz=_x_<numtyp>(i,2);
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int itype=INT_MUL(MAX_SHARED_TYPES,_x_<numtyp>(i,7));
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int newj=0;
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for ( ; list<list_end; list++) {
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int j=*list;
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if (j>=nall)
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j%=nall;
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int mtype=itype+_x_<numtyp>(j,7);
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if (form[mtype]>=form_low && form[mtype]<=form_high) {
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// Compute r12;
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numtyp rsq=_x_<numtyp>(j,0)-ix;
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rsq*=rsq;
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numtyp t=_x_<numtyp>(j,1)-iy;
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rsq+=t*t;
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t=_x_<numtyp>(j,2)-iz;
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rsq+=t*t;
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if (rsq<cutsq[mtype]) {
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*nbor=j;
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nbor+=nbor_pitch;
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newj++;
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}
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}
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}
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*nbor_newj=newj;
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}
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}
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template<class numtyp, class acctyp>
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void pack_nbors(GBMT &gbm, const int GX, const int BX, const int start,
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const int inum, const int form_low, const int form_high) {
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if (gbm.shared_types)
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kernel_pack_nbor_fast<numtyp><<<GX,BX,0,gbm.pair_stream>>>
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(gbm.nbor.dev_nbor.begin(), gbm.nbor.dev_nbor.row_size(), start, inum,
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gbm.nbor.ij.begin(),form_low,form_high,gbm.atom.nall());
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else
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kernel_pack_nbor<numtyp><<<GX,BX,0,gbm.pair_stream>>>
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(gbm.nbor.dev_nbor.begin(), gbm.nbor.dev_nbor.row_size(), start, inum,
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gbm.nbor.ij.begin(),form_low,form_high,gbm.atom.nall());
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}
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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 gb_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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string gb_gpu_name(const int id, const int max_nbors) {
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string name=GBMF[0].gpu.name(id)+", "+
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gb_gpu_toa(GBMF[0].gpu.cores(id))+" cores, "+
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gb_gpu_toa(GBMF[0].gpu.gigabytes(id))+" GB, "+
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gb_gpu_toa(GBMF[0].gpu.clock_rate(id))+" GHZ, "+
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gb_gpu_toa(GBMF[0].get_max_atoms(GBMF[0].gpu.bytes(id),
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max_nbors))+" Atoms";
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return name;
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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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int * gb_gpu_init(int &ij_size, const int ntypes, const double gamma,
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const double upsilon, const double mu, double **shape,
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double **well, double **cutsq, double **sigma,
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double **epsilon, double *host_lshape, int **form,
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double **host_lj1, double **host_lj2, double **host_lj3,
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double **host_lj4, double **offset, double *special_lj,
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const int max_nbors, const int thread, const int gpu_id) {
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assert(thread<MAX_GPU_THREADS);
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if (GBMF[thread].gpu.num_devices()==0)
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return 0;
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ij_size=IJ_SIZE;
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return GBMF[thread].init(ij_size, ntypes, gamma, upsilon, mu, shape,
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well, cutsq, sigma, epsilon, host_lshape, form,
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host_lj1, host_lj2, host_lj3, host_lj4, offset,
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special_lj, max_nbors, false, gpu_id);
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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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void gb_gpu_clear(const int thread) {
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GBMF[thread].clear();
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}
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// ---------------------------------------------------------------------------
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// copy atom positions, quaternions, and optionally types to device
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// ---------------------------------------------------------------------------
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template <class numtyp, class acctyp>
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inline void _gb_gpu_atom(PairGPUAtom<numtyp,acctyp> &atom, double **host_x,
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double **host_quat, const int *host_type,
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const bool rebuild, cudaStream_t &stream) {
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atom.time_atom.start();
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atom.reset_write_buffer();
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// Rows 1-3 of dev_x are position; rows 4-7 are quaternion
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atom.add_atom_data(host_x[0],3);
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atom.add_atom_data(host_x[0]+1,3);
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atom.add_atom_data(host_x[0]+2,3);
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atom.add_atom_data(host_quat[0],4);
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atom.add_atom_data(host_quat[0]+1,4);
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atom.add_atom_data(host_quat[0]+2,4);
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atom.add_atom_data(host_quat[0]+3,4);
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int csize=7;
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// If a rebuild occured, copy type data
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if (rebuild) {
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atom.add_atom_data(host_type);
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csize++;
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}
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atom.copy_atom_data(csize,stream);
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atom.time_atom.stop();
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}
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void gb_gpu_atom(double **host_x, double **host_quat,
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const int *host_type, const bool rebuild, const int thread) {
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_gb_gpu_atom(GBMF[thread].atom, host_x, host_quat, host_type, rebuild,
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GBMF[thread].pair_stream);
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}
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// ---------------------------------------------------------------------------
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// Signal that we need to transfer a new neighbor list
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// ---------------------------------------------------------------------------
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template <class gbmtyp>
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int * _gb_gpu_reset_nbors(gbmtyp &gbm, const int nall, const int nlocal,
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const int inum, int *ilist, const int *numj,
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const int *type, bool &success) {
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if (nall>gbm.max_atoms) {
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success=false;
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return 0;
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}
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success=true;
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gbm.nbor.time_nbor.start();
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gbm.atom.nall(nall);
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gbm.atom.inum(inum);
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if (gbm.multiple_forms) {
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int p=0, acc=0;
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for (int i=0; i<inum; i++) {
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int itype=type[ilist[i]];
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if (gbm.host_form[itype][itype]==ELLIPSE_ELLIPSE) {
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gbm.host_olist[p]=ilist[i];
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gbm.nbor.host_ij[p]=numj[ilist[i]];
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gbm.nbor.host_ij[p+inum]=acc;
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acc+=numj[ilist[i]];
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p++;
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}
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}
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gbm.last_ellipse=p;
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for (int i=0; i<inum; i++) {
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int itype=type[ilist[i]];
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if (gbm.host_form[itype][itype]!=ELLIPSE_ELLIPSE) {
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gbm.host_olist[p]=ilist[i];
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gbm.nbor.host_ij[p]=numj[ilist[i]];
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gbm.nbor.host_ij[p+inum]=acc;
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acc+=numj[ilist[i]];
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p++;
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}
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}
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gbm.nbor.ij_total=0;
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gbm.nbor.dev_nbor.copy_from_host(gbm.host_olist.begin(),inum);
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gbm.nbor.host_ij.copy_to_2Ddevice(gbm.nbor.dev_nbor.begin()+
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gbm.nbor.dev_nbor.row_size(),
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gbm.nbor.dev_nbor.row_size(),2,inum,
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gbm.pair_stream);
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} else {
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gbm.nbor.reset(inum,ilist,numj,gbm.pair_stream);
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gbm.last_ellipse=inum;
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}
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gbm.nbor.time_nbor.stop();
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if (gbm.multiple_forms)
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return gbm.host_olist.begin();
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return ilist;
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}
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int * gb_gpu_reset_nbors(const int nall, const int nlocal, const int inum,
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int *ilist, const int *numj, const int *type,
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const int thread, bool &success) {
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return _gb_gpu_reset_nbors(GBMF[thread],nall,nlocal,inum,ilist,numj,type,
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success);
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}
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// ---------------------------------------------------------------------------
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// Copy a set of ij_size ij interactions to device and compute energies,
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// forces, and torques for those interactions
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// ---------------------------------------------------------------------------
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template <class gbmtyp>
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void _gb_gpu_nbors(gbmtyp &gbm, const int num_ij, const bool eflag) {
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gbm.nbor.time_nbor.add_to_total();
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// CUDA_SAFE_CALL(cudaStreamSynchronize(gbm.pair_stream)); // Not if timed
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gbm.nbor.time_nbor.start();
|
|
|
|
gbm.nbor.add(num_ij,gbm.pair_stream);
|
|
|
|
gbm.nbor.time_nbor.stop();
|
|
|
|
}
|
|
|
|
|
|
|
|
void gb_gpu_nbors(const int num_ij, const bool eflag, const int thread) {
|
|
|
|
_gb_gpu_nbors(GBMF[thread],num_ij,eflag);
|
|
|
|
}
|
|
|
|
|
|
|
|
// ---------------------------------------------------------------------------
|
|
|
|
// Calculate energies, forces, and torques for all ij interactions
|
|
|
|
// ---------------------------------------------------------------------------
|
|
|
|
template <class numtyp, class acctyp>
|
|
|
|
void _gb_gpu_gayberne(GBMT &gbm, const bool eflag, const bool vflag,
|
|
|
|
const bool rebuild) {
|
|
|
|
// Compute the block size and grid size to keep all cores busy
|
|
|
|
const int BX=BLOCK_1D;
|
|
|
|
|
|
|
|
int GX=static_cast<int>(ceil(static_cast<double>(gbm.atom.inum())/BX));
|
|
|
|
|
|
|
|
if (gbm.multiple_forms) {
|
|
|
|
gbm.time_kernel.start();
|
|
|
|
if (gbm.last_ellipse>0) {
|
|
|
|
// ------------ ELLIPSE_ELLIPSE and ELLIPSE_SPHERE ---------------
|
|
|
|
GX=static_cast<int>(ceil(static_cast<double>(gbm.last_ellipse)/
|
|
|
|
static_cast<double>(BX)));
|
|
|
|
pack_nbors(gbm,GX,BX, 0, gbm.last_ellipse,SPHERE_ELLIPSE,ELLIPSE_ELLIPSE);
|
|
|
|
gbm.time_kernel.stop();
|
|
|
|
|
|
|
|
gbm.time_gayberne.start();
|
|
|
|
kernel_gayberne<numtyp,acctyp><<<GX,BX,0,gbm.pair_stream>>>
|
|
|
|
(gbm.gamma_upsilon_mu.begin(), gbm.special_lj.begin(),
|
|
|
|
gbm.nbor.dev_nbor.begin(), gbm.nbor.dev_nbor.row_size(),
|
|
|
|
gbm.atom.ans.begin(), gbm.atom.ans.row_size(),gbm.dev_error.begin(),
|
|
|
|
eflag, vflag, gbm.last_ellipse, gbm.atom.nall());
|
|
|
|
gbm.time_gayberne.stop();
|
|
|
|
|
|
|
|
if (gbm.last_ellipse==gbm.atom.inum()) {
|
|
|
|
gbm.time_kernel2.start();
|
|
|
|
gbm.time_kernel2.stop();
|
|
|
|
gbm.time_gayberne2.start();
|
|
|
|
gbm.time_gayberne2.stop();
|
|
|
|
gbm.time_pair.start();
|
|
|
|
gbm.time_pair.stop();
|
|
|
|
return;
|
|
|
|
}
|
|
|
|
|
|
|
|
// ------------ SPHERE_ELLIPSE ---------------
|
|
|
|
|
|
|
|
gbm.time_kernel2.start();
|
|
|
|
GX=static_cast<int>(ceil(static_cast<double>(gbm.atom.inum()-
|
|
|
|
gbm.last_ellipse)/BX));
|
|
|
|
pack_nbors(gbm,GX,BX,gbm.last_ellipse,gbm.atom.inum(),ELLIPSE_SPHERE,
|
|
|
|
ELLIPSE_SPHERE);
|
|
|
|
gbm.time_kernel2.stop();
|
|
|
|
|
|
|
|
gbm.time_gayberne2.start();
|
|
|
|
kernel_sphere_gb<numtyp,acctyp><<<GX,BX,0,gbm.pair_stream>>>
|
|
|
|
(gbm.gamma_upsilon_mu.begin(), gbm.special_lj.begin(),
|
|
|
|
gbm.nbor.dev_nbor.begin(), gbm.nbor.dev_nbor.row_size(),
|
|
|
|
gbm.atom.ans.begin(), gbm.atom.ans.row_size(),gbm.dev_error.begin(),
|
|
|
|
eflag, vflag, gbm.last_ellipse, gbm.atom.inum(), gbm.atom.nall());
|
|
|
|
gbm.time_gayberne2.stop();
|
|
|
|
} else {
|
|
|
|
gbm.atom.ans.zero();
|
|
|
|
gbm.time_kernel.stop();
|
|
|
|
gbm.time_gayberne.start();
|
|
|
|
gbm.time_gayberne.stop();
|
|
|
|
gbm.time_kernel2.start();
|
|
|
|
gbm.time_kernel2.stop();
|
|
|
|
gbm.time_gayberne2.start();
|
|
|
|
gbm.time_gayberne2.stop();
|
|
|
|
}
|
|
|
|
|
|
|
|
// ------------ LJ ---------------
|
|
|
|
gbm.time_pair.start();
|
|
|
|
if (gbm.last_ellipse<gbm.atom.inum()) {
|
|
|
|
if (gbm.shared_types)
|
|
|
|
kernel_lj_fast<numtyp,acctyp><<<GX,BX,0,gbm.pair_stream>>>
|
|
|
|
(gbm.special_lj.begin(), gbm.nbor.dev_nbor.begin(),
|
|
|
|
gbm.nbor.ij.begin(), gbm.nbor.dev_nbor.row_size(),
|
|
|
|
gbm.atom.ans.begin(), gbm.atom.ans.row_size(),
|
|
|
|
gbm.dev_error.begin(), eflag, vflag, gbm.last_ellipse,
|
|
|
|
gbm.atom.inum(), gbm.atom.nall());
|
|
|
|
else
|
|
|
|
kernel_lj<numtyp,acctyp><<<GX,BX,0,gbm.pair_stream>>>
|
|
|
|
(gbm.special_lj.begin(), gbm.nbor.dev_nbor.begin(),
|
|
|
|
gbm.nbor.ij.begin(), gbm.nbor.dev_nbor.row_size(),
|
|
|
|
gbm.atom.ans.begin(), gbm.atom.ans.row_size(),gbm.dev_error.begin(),
|
|
|
|
eflag, vflag, gbm.last_ellipse, gbm.atom.inum(), gbm.atom.nall());
|
|
|
|
}
|
|
|
|
gbm.time_pair.stop();
|
|
|
|
} else {
|
|
|
|
gbm.time_kernel.start();
|
|
|
|
pack_nbors(gbm, GX, BX, 0, gbm.atom.inum(),SPHERE_SPHERE,ELLIPSE_ELLIPSE);
|
|
|
|
gbm.time_kernel.stop();
|
|
|
|
|
|
|
|
gbm.time_gayberne.start();
|
|
|
|
kernel_gayberne<numtyp,acctyp><<<GX,BX,0,gbm.pair_stream>>>
|
|
|
|
(gbm.gamma_upsilon_mu.begin(), gbm.special_lj.begin(),
|
|
|
|
gbm.nbor.dev_nbor.begin(), gbm.nbor.dev_nbor.row_size(),
|
|
|
|
gbm.atom.ans.begin(), gbm.atom.ans.row_size(), gbm.dev_error.begin(),
|
|
|
|
eflag, vflag, gbm.atom.inum(), gbm.atom.nall());
|
|
|
|
gbm.time_gayberne.stop();
|
|
|
|
}
|
|
|
|
}
|
|
|
|
|
|
|
|
void gb_gpu_gayberne(const bool eflag, const bool vflag, const bool rebuild,
|
|
|
|
const int thread) {
|
|
|
|
_gb_gpu_gayberne<PRECISION,ACC_PRECISION>(GBMF[thread],eflag,vflag,rebuild);
|
|
|
|
}
|
|
|
|
|
|
|
|
// ---------------------------------------------------------------------------
|
|
|
|
// Get energies, forces, and torques to host
|
|
|
|
// ---------------------------------------------------------------------------
|
|
|
|
template<class numtyp, class acctyp>
|
|
|
|
double _gb_gpu_forces(GBMT &gbm, double **f, double **tor, const int *ilist,
|
|
|
|
const bool eflag, const bool vflag, const bool eflag_atom,
|
|
|
|
const bool vflag_atom, double *eatom, double **vatom,
|
|
|
|
double *virial) {
|
|
|
|
double evdw;
|
|
|
|
|
|
|
|
gbm.atom.time_answer.start();
|
|
|
|
gbm.atom.copy_answers(eflag,vflag,gbm.pair_stream);
|
|
|
|
|
|
|
|
gbm.atom.time_atom.add_to_total();
|
|
|
|
gbm.nbor.time_nbor.add_to_total();
|
|
|
|
gbm.time_kernel.add_to_total();
|
|
|
|
gbm.time_gayberne.add_to_total();
|
|
|
|
if (gbm.multiple_forms) {
|
|
|
|
gbm.time_kernel2.add_to_total();
|
|
|
|
gbm.time_gayberne2.add_to_total();
|
|
|
|
gbm.time_pair.add_to_total();
|
|
|
|
}
|
|
|
|
// CUDA_SAFE_CALL(cudaStreamSynchronize(gbm.pair_stream)); // Not if timed
|
|
|
|
|
|
|
|
evdw=gbm.atom.energy_virial(ilist,eflag_atom,vflag_atom,eatom,vatom,virial);
|
|
|
|
gbm.atom.add_forces(ilist,f);
|
|
|
|
gbm.atom.add_torques(ilist,tor,gbm.last_ellipse);
|
|
|
|
gbm.atom.time_answer.stop();
|
|
|
|
gbm.atom.time_answer.add_to_total();
|
|
|
|
return evdw;
|
|
|
|
}
|
|
|
|
|
|
|
|
double gb_gpu_forces(double **f, double **tor, const int *ilist,
|
|
|
|
const bool eflag, const bool vflag, const bool eflag_atom,
|
|
|
|
const bool vflag_atom, double *eatom, double **vatom,
|
|
|
|
double *virial, const int thread) {
|
|
|
|
return _gb_gpu_forces<PRECISION,ACC_PRECISION>
|
|
|
|
(GBMF[thread],f,tor,ilist,eflag,vflag,eflag_atom,
|
|
|
|
vflag_atom,eatom,vatom,virial);
|
|
|
|
}
|
|
|
|
|
|
|
|
void gb_gpu_time(const int i) {
|
|
|
|
cout.precision(4);
|
|
|
|
cout << "Atom copy: " << GBMF[i].atom.time_atom.total_seconds()
|
|
|
|
<< " s.\n"
|
|
|
|
<< "Neighbor copy: " << GBMF[i].nbor.time_nbor.total_seconds()
|
|
|
|
<< " s.\n"
|
|
|
|
<< "Neighbor pack: " << GBMF[i].time_kernel.total_seconds()+
|
|
|
|
GBMF[i].time_kernel2.total_seconds() << " s.\n"
|
|
|
|
<< "Force calc: " << GBMF[i].time_gayberne.total_seconds()+
|
|
|
|
GBMF[i].time_gayberne2.total_seconds()<< " s.\n";
|
|
|
|
if (GBMF[i].multiple_forms)
|
|
|
|
cout << "LJ calc: " << GBMF[i].time_pair.total_seconds() << " s.\n";
|
|
|
|
cout << "Answer copy: " << GBMF[i].atom.time_answer.total_seconds()
|
|
|
|
<< " s.\n";
|
|
|
|
}
|
|
|
|
|
|
|
|
int gb_gpu_num_devices() {
|
|
|
|
return GBMF[0].gpu.num_devices();
|
|
|
|
}
|
|
|
|
|
|
|
|
double gb_gpu_bytes() {
|
|
|
|
return GBMF[0].host_memory_usage();
|
|
|
|
}
|