371 lines
12 KiB
C++
371 lines
12 KiB
C++
/***************************************************************************
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tersoff_zbl.cpp
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-------------------
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Trung Dac Nguyen
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Class for acceleration of the tersoff/zbl pair style.
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__________________________________________________________________________
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This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
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__________________________________________________________________________
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begin :
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email : ndactrung@gmail.com
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***************************************************************************/
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#if defined(USE_OPENCL)
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#include "tersoff_zbl_cl.h"
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#elif defined(USE_CUDART)
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const char *tersoff_zbl=0;
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#else
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#include "tersoff_zbl_cubin.h"
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#endif
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#include "lal_tersoff_zbl.h"
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#include <cassert>
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namespace LAMMPS_AL {
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#define TersoffZT TersoffZBL<numtyp, acctyp>
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extern Device<PRECISION,ACC_PRECISION> device;
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template <class numtyp, class acctyp>
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TersoffZT::TersoffZBL() : BaseThree<numtyp,acctyp>(), _allocated(false) {
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}
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template <class numtyp, class acctyp>
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TersoffZT::~TersoffZBL() {
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clear();
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}
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template <class numtyp, class acctyp>
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int TersoffZT::bytes_per_atom(const int max_nbors) const {
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return this->bytes_per_atom_atomic(max_nbors)+max_nbors*sizeof(acctyp)*4;
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}
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template <class numtyp, class acctyp>
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int TersoffZT::init(const int ntypes, const int nlocal, const int nall,
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const int max_nbors, const double cell_size,
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const double gpu_split, FILE *_screen, int* host_map,
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const int nelements, int*** host_elem2param,
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const int nparams, const double* lam1, const double* lam2,
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const double* lam3, const double* powermint,
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const double* biga, const double* bigb, const double* bigr,
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const double* bigd, const double* c1, const double* c2,
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const double* c3, const double* c4, const double* c,
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const double* d, const double* h, const double* gamma,
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const double* beta, const double* powern, const double* Z_i,
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const double* Z_j, const double* ZBLcut,
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const double* ZBLexpscale, const double global_e,
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const double global_a_0, const double global_epsilon_0,
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const double* host_cutsq)
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{
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int oldparam=-1;
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int onetype=-1;
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int onetype3=0;
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int spq=1;
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int mtypes=0;
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#ifdef USE_OPENCL
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for (int ii=1; ii<ntypes; ii++) {
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const int i=host_map[ii];
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for (int jj=1; jj<ntypes; jj++) {
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const int j=host_map[jj];
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for (int kk=1; kk<ntypes; kk++) {
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const int k=host_map[kk];
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if (i<0 || j<0 || k<0) continue;
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const int ijkparam = host_elem2param[i][j][k];
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if (oldparam!=ijkparam) {
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oldparam=ijkparam;
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onetype=ntypes*ii+jj;
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onetype3=ijkparam;
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mtypes++;
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}
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}
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}
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}
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if (mtypes>1) onetype=-1;
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#endif
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int success;
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success=this->init_three(nlocal,nall,max_nbors,0,cell_size,gpu_split,
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_screen,tersoff_zbl,"k_tersoff_zbl_repulsive",
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"k_tersoff_zbl_three_center",
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"k_tersoff_zbl_three_end",
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"k_tersoff_zbl_short_nbor",onetype,onetype3,0,1);
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if (success!=0)
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return success;
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int ef_nall=nall;
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if (ef_nall==0)
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ef_nall=2000;
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if (this->nbor->max_nbors())
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_zetaij.alloc(ef_nall*this->nbor->max_nbors(),*(this->ucl_device),
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UCL_READ_WRITE);
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k_zeta.set_function(*(this->pair_program),"k_tersoff_zbl_zeta");
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#if defined(LAL_OCL_EV_JIT)
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k_zeta_noev.set_function(*(this->pair_program_noev),"k_tersoff_zbl_zeta");
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#else
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k_zeta_selt = &k_zeta;
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#endif
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_ntypes = ntypes;
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_nparams = nparams;
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_nelements = nelements;
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UCL_H_Vec<numtyp> host_write(ntypes*ntypes,*(this->ucl_device),
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UCL_READ_WRITE);
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host_write.zero();
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cutsq_pair.alloc(ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY);
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for (int ii=1; ii<ntypes; ii++) {
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const int i=host_map[ii];
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for (int jj=1; jj<ntypes; jj++) {
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const int j=host_map[jj];
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for (int kk=1; kk<ntypes; kk++) {
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const int k=host_map[kk];
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if (i<0 || j<0 || k<0) continue;
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const int ijkparam = host_elem2param[i][j][k];
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if (host_cutsq[ijkparam]>host_write[ii*ntypes+jj])
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host_write[ii*ntypes+jj]=host_cutsq[ijkparam];
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}
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}
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}
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ucl_copy(cutsq_pair,host_write,ntypes*ntypes);
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UCL_H_Vec<numtyp4> dview(nparams,*(this->ucl_device),
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UCL_WRITE_ONLY);
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for (int i=0; i<nparams; i++) {
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dview[i].x=(numtyp)0;
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dview[i].y=(numtyp)0;
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dview[i].z=(numtyp)0;
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dview[i].w=(numtyp)0;
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}
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// pack coefficients into arrays
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ts1.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
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for (int i=0; i<nparams; i++) {
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dview[i].x=static_cast<numtyp>(lam1[i]);
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dview[i].y=static_cast<numtyp>(lam2[i]);
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dview[i].z=static_cast<numtyp>(lam3[i]);
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dview[i].w=static_cast<numtyp>(powermint[i]);
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}
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ucl_copy(ts1,dview,false);
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ts2.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
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for (int i=0; i<nparams; i++) {
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dview[i].x=static_cast<numtyp>(biga[i]);
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dview[i].y=static_cast<numtyp>(bigb[i]);
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dview[i].z=static_cast<numtyp>(bigr[i]);
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dview[i].w=static_cast<numtyp>(bigd[i]);
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}
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ucl_copy(ts2,dview,false);
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ts3.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
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for (int i=0; i<nparams; i++) {
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dview[i].x=static_cast<numtyp>(c1[i]);
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dview[i].y=static_cast<numtyp>(c2[i]);
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dview[i].z=static_cast<numtyp>(c3[i]);
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dview[i].w=static_cast<numtyp>(c4[i]);
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}
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ucl_copy(ts3,dview,false);
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ts4.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
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for (int i=0; i<nparams; i++) {
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dview[i].x=static_cast<numtyp>(c[i]);
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dview[i].y=static_cast<numtyp>(d[i]);
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dview[i].z=static_cast<numtyp>(h[i]);
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dview[i].w=static_cast<numtyp>(gamma[i]);
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}
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ucl_copy(ts4,dview,false);
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ts5.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
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for (int i=0; i<nparams; i++) {
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dview[i].x=static_cast<numtyp>(beta[i]);
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dview[i].y=static_cast<numtyp>(powern[i]);
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dview[i].z=(numtyp)0;
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dview[i].w=(numtyp)0;
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}
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ucl_copy(ts5,dview,false);
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ts6.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
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for (int i=0; i<nparams; i++) {
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dview[i].x=static_cast<numtyp>(Z_i[i]);
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dview[i].y=static_cast<numtyp>(Z_j[i]);
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dview[i].z=static_cast<numtyp>(ZBLcut[i]);
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dview[i].w=static_cast<numtyp>(ZBLexpscale[i]);
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}
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ucl_copy(ts6,dview,false);
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UCL_H_Vec<int> dview_elem2param(nelements*nelements*nelements,
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*(this->ucl_device), UCL_WRITE_ONLY);
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elem2param.alloc(nelements*nelements*nelements,*(this->ucl_device),
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UCL_READ_ONLY);
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for (int i = 0; i < nelements; i++)
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for (int j = 0; j < nelements; j++)
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for (int k = 0; k < nelements; k++) {
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int idx = i*nelements*nelements+j*nelements+k;
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dview_elem2param[idx] = host_elem2param[i][j][k];
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}
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ucl_copy(elem2param,dview_elem2param,false);
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UCL_H_Vec<int> dview_map(ntypes, *(this->ucl_device), UCL_WRITE_ONLY);
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for (int i = 0; i < ntypes; i++)
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dview_map[i] = host_map[i];
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map.alloc(ntypes,*(this->ucl_device), UCL_READ_ONLY);
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ucl_copy(map,dview_map,false);
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_global_e = global_e;
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_global_a_0 = global_a_0;
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_global_epsilon_0 = global_epsilon_0;
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_allocated=true;
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this->_max_bytes=ts1.row_bytes()+ts2.row_bytes()+ts3.row_bytes()+
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ts4.row_bytes()+ts5.row_bytes()+map.row_bytes()+elem2param.row_bytes()+
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_zetaij.row_bytes();
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return 0;
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}
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template <class numtyp, class acctyp>
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void TersoffZT::clear() {
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if (!_allocated)
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return;
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_allocated=false;
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ts1.clear();
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ts2.clear();
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ts3.clear();
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ts4.clear();
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ts5.clear();
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ts6.clear();
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cutsq_pair.clear();
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map.clear();
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elem2param.clear();
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_zetaij.clear();
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k_zeta.clear();
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#if defined(LAL_OCL_EV_JIT)
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k_zeta_noev.clear();
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#endif
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this->clear_atomic();
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}
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template <class numtyp, class acctyp>
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double TersoffZT::host_memory_usage() const {
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return this->host_memory_usage_atomic()+sizeof(TersoffZBL<numtyp,acctyp>);
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}
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#define KTHREADS this->_threads_per_atom
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#define JTHREADS this->_threads_per_atom
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// ---------------------------------------------------------------------------
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// Calculate energies, forces, and torques
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// ---------------------------------------------------------------------------
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template <class numtyp, class acctyp>
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int TersoffZT::loop(const int eflag, const int vflag, const int evatom,
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bool &success) {
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const int nbor_pitch=this->nbor->nbor_pitch();
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// re-allocate zetaij if necessary
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int nall = this->_nall;
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if (nall*this->nbor->max_nbors() > _zetaij.cols()) {
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int _nmax=static_cast<int>(static_cast<double>(nall)*1.10);
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_zetaij.clear();
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success = success && (_zetaij.alloc(this->nbor->max_nbors()*_nmax,
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*(this->ucl_device),
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UCL_READ_WRITE) == UCL_SUCCESS);
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if (!success) return 0;
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}
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// build the short neighbor list
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int ainum=this->_ainum;
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this->time_pair.start();
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int BX=this->block_pair();
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int GX=static_cast<int>(ceil(static_cast<double>(ainum)/BX));
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this->k_short_nbor.set_size(GX,BX);
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this->k_short_nbor.run(&this->atom->x, &cutsq_pair, &_ntypes,
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&this->nbor->dev_nbor, &this->nbor->dev_packed,
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&ainum, &nbor_pitch, &this->_threads_per_atom);
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#if defined(LAL_OCL_EV_JIT)
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if (eflag || vflag) k_zeta_selt = &k_zeta;
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else k_zeta_selt = &k_zeta_noev;
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#endif
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GX=static_cast<int>(ceil(static_cast<double>(this->_ainum)/
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(BX/(JTHREADS*KTHREADS))));
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k_zeta_selt->set_size(GX,BX);
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k_zeta_selt->run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &ts6,
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&map, &elem2param, &_nelements, &_nparams, &_zetaij,
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&this->nbor->dev_nbor, &eflag, &this->_ainum, &nbor_pitch,
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&this->_threads_per_atom);
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ainum=this->ans->inum();
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BX=this->block_size();
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GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
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(BX/(KTHREADS*JTHREADS))));
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this->k_3center_sel->set_size(GX,BX);
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this->k_3center_sel->run(&this->atom->x, &ts1, &ts2, &ts4, &map,
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&elem2param, &_nelements, &_nparams, &_zetaij,
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&this->nbor->dev_nbor, &this->ans->force,
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&this->ans->engv, &eflag, &vflag, &ainum,
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&nbor_pitch, &this->_threads_per_atom, &evatom);
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Answer<numtyp,acctyp> *end_ans;
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#ifdef THREE_CONCURRENT
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end_ans=this->ans2;
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#else
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end_ans=this->ans;
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#endif
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if (evatom!=0) {
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this->k_three_end_vatom.set_size(GX,BX);
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this->k_three_end_vatom.run(&this->atom->x, &ts1, &ts2, &ts4,
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&map, &elem2param, &_nelements, &_nparams, &_zetaij,
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&this->nbor->dev_nbor, &this->nbor->three_ilist,
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&end_ans->force, &end_ans->engv, &eflag, &vflag,
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&ainum, &nbor_pitch, &this->_threads_per_atom,
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&this->_gpu_nbor);
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} else {
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this->k_3end_sel->set_size(GX,BX);
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this->k_3end_sel->run(&this->atom->x, &ts1, &ts2, &ts4, &map,
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&elem2param, &_nelements, &_nparams, &_zetaij,
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&this->nbor->dev_nbor, &this->nbor->three_ilist,
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&end_ans->force, &end_ans->engv, &eflag, &vflag,
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&ainum, &nbor_pitch, &this->_threads_per_atom,
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&this->_gpu_nbor);
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}
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BX=this->block_pair();
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int GXT=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
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(BX/this->_threads_per_atom)));
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this->k_sel->set_size(GXT,BX);
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this->k_sel->run(&this->atom->x, &ts1, &ts2, &ts6, &_global_e, &_global_a_0,
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&_global_epsilon_0, &map, &elem2param, &_nelements,
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&_nparams, &this->nbor->dev_nbor, &this->ans->force,
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&this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch,
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&this->_threads_per_atom, &GX);
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this->time_pair.stop();
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return GX;
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}
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template class TersoffZBL<PRECISION,ACC_PRECISION>;
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}
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