git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7281 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp
406
lib/gpu/lal_answer.cpp
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406
lib/gpu/lal_answer.cpp
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/***************************************************************************
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answer.cpp
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-------------------
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W. Michael Brown (ORNL)
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Class for data management of forces, torques, energies, and virials
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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 : brownw@ornl.gov
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***************************************************************************/
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#include "lal_answer.h"
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using namespace LAMMPS_AL;
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#define AnswerT Answer<numtyp,acctyp>
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template <class numtyp, class acctyp>
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AnswerT::Answer() : _allocated(false),_eflag(false),_vflag(false),
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_inum(0),_ilist(NULL),_newton(false) {
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}
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template <class numtyp, class acctyp>
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int AnswerT::bytes_per_atom() const {
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int bytes=11*sizeof(acctyp);
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if (_rot)
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bytes+=4*sizeof(acctyp);
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if (_charge)
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bytes+=sizeof(acctyp);
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return bytes;
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}
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template <class numtyp, class acctyp>
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bool AnswerT::alloc(const int inum) {
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_max_local=static_cast<int>(static_cast<double>(inum)*1.10);
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bool success=true;
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int ans_elements=4;
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if (_rot)
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ans_elements+=4;
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// Ignore host/device transfers?
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bool cpuview=false;
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if (dev->device_type()==UCL_CPU)
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cpuview=true;
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// -------------------------- Host allocations
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success=success &&(host_ans.alloc(ans_elements*_max_local,*dev)==UCL_SUCCESS);
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success=success &&(host_engv.alloc(_ev_fields*_max_local,*dev)==UCL_SUCCESS);
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// --------------------------- Device allocations
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if (cpuview) {
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dev_engv.view(host_engv);
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dev_ans.view(host_ans);
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} else {
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success=success && (dev_engv.alloc(_ev_fields*_max_local,*dev,
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UCL_WRITE_ONLY)==UCL_SUCCESS);
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success=success && (dev_ans.alloc(ans_elements*_max_local,
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*dev,UCL_WRITE_ONLY)==UCL_SUCCESS);
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}
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_gpu_bytes=dev_engv.row_bytes()+dev_ans.row_bytes();
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_allocated=true;
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return success;
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}
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template <class numtyp, class acctyp>
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bool AnswerT::init(const int inum, const bool charge, const bool rot,
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UCL_Device &devi) {
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clear();
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bool success=true;
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_charge=charge;
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_rot=rot;
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_other=_charge || _rot;
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dev=&devi;
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_e_fields=1;
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if (_charge)
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_e_fields++;
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_ev_fields=6+_e_fields;
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// Initialize atom and nbor data
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int ef_inum=inum;
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if (ef_inum==0)
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ef_inum=1000;
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// Initialize timers for the selected device
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time_answer.init(*dev);
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time_answer.zero();
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_time_cast=0.0;
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_time_cpu_idle=0.0;
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return success && alloc(ef_inum);
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}
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template <class numtyp, class acctyp>
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bool AnswerT::add_fields(const bool charge, const bool rot) {
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bool realloc=false;
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if (charge && _charge==false) {
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_charge=true;
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_e_fields++;
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_ev_fields++;
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realloc=true;
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}
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if (rot && _rot==false) {
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_rot=true;
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realloc=true;
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}
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if (realloc) {
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_other=_charge || _rot;
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int inum=_max_local;
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clear_resize();
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return alloc(inum);
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}
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return true;
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}
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template <class numtyp, class acctyp>
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void AnswerT::clear_resize() {
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if (!_allocated)
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return;
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_allocated=false;
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dev_ans.clear();
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dev_engv.clear();
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host_ans.clear();
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host_engv.clear();
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}
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template <class numtyp, class acctyp>
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void AnswerT::clear() {
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_gpu_bytes=0;
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if (!_allocated)
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return;
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time_answer.clear();
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clear_resize();
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_inum=0;
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_ilist=NULL;
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_eflag=false;
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_vflag=false;
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}
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template <class numtyp, class acctyp>
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double AnswerT::host_memory_usage() const {
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int atom_bytes=4;
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if (_charge)
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atom_bytes+=1;
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if (_rot)
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atom_bytes+=4;
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int ans_bytes=atom_bytes+_ev_fields;
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return ans_bytes*(_max_local)*sizeof(acctyp)+
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sizeof(Answer<numtyp,acctyp>);
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}
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template <class numtyp, class acctyp>
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void AnswerT::copy_answers(const bool eflag, const bool vflag,
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const bool ef_atom, const bool vf_atom) {
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time_answer.start();
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_eflag=eflag;
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_vflag=vflag;
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_ef_atom=ef_atom;
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_vf_atom=vf_atom;
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int csize=_ev_fields;
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if (!eflag)
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csize-=_e_fields;
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if (!vflag)
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csize-=6;
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if (csize>0)
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ucl_copy(host_engv,dev_engv,_inum*csize,true);
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if (_rot)
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ucl_copy(host_ans,dev_ans,_inum*4*2,true);
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else
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ucl_copy(host_ans,dev_ans,_inum*4,true);
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time_answer.stop();
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}
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template <class numtyp, class acctyp>
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void AnswerT::copy_answers(const bool eflag, const bool vflag,
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const bool ef_atom, const bool vf_atom,
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int *ilist) {
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_ilist=ilist;
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copy_answers(eflag,vflag,ef_atom,vf_atom);
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}
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template <class numtyp, class acctyp>
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double AnswerT::energy_virial(double *eatom, double **vatom,
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double *virial) {
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if (_eflag==false && _vflag==false)
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return 0.0;
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double evdwl=0.0;
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double virial_acc[6];
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for (int i=0; i<6; i++) virial_acc[i]=0.0;
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if (_ilist==NULL) {
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for (int i=0; i<_inum; i++) {
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acctyp *ap=host_engv.begin()+i;
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if (_eflag) {
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if (_ef_atom) {
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evdwl+=*ap;
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eatom[i]+=*ap*0.5;
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ap+=_inum;
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} else {
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evdwl+=*ap;
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ap+=_inum;
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}
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}
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if (_vflag) {
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if (_vf_atom) {
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for (int j=0; j<6; j++) {
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vatom[i][j]+=*ap*0.5;
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virial_acc[j]+=*ap;
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ap+=_inum;
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}
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} else {
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for (int j=0; j<6; j++) {
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virial_acc[j]+=*ap;
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ap+=_inum;
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}
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}
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}
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}
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for (int j=0; j<6; j++)
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virial[j]+=virial_acc[j]*0.5;
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} else {
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for (int i=0; i<_inum; i++) {
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acctyp *ap=host_engv.begin()+i;
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int ii=_ilist[i];
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if (_eflag) {
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if (_ef_atom) {
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evdwl+=*ap;
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eatom[ii]+=*ap*0.5;
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ap+=_inum;
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} else {
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evdwl+=*ap;
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ap+=_inum;
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}
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}
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if (_vflag) {
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if (_vf_atom) {
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for (int j=0; j<6; j++) {
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vatom[ii][j]+=*ap*0.5;
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virial_acc[j]+=*ap;
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ap+=_inum;
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}
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} else {
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for (int j=0; j<6; j++) {
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virial_acc[j]+=*ap;
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ap+=_inum;
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}
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}
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}
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}
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for (int j=0; j<6; j++)
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virial[j]+=virial_acc[j]*0.5;
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}
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evdwl*=0.5;
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return evdwl;
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}
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template <class numtyp, class acctyp>
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double AnswerT::energy_virial(double *eatom, double **vatom,
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double *virial, double &ecoul) {
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if (_eflag==false && _vflag==false)
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return 0.0;
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if (_charge==false)
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return energy_virial(eatom,vatom,virial);
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double evdwl=0.0;
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double _ecoul=0.0;
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double virial_acc[6];
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for (int i=0; i<6; i++) virial_acc[i]=0.0;
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if (_ilist==NULL) {
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for (int i=0; i<_inum; i++) {
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acctyp *ap=host_engv.begin()+i;
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if (_eflag) {
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if (_ef_atom) {
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evdwl+=*ap;
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eatom[i]+=*ap*0.5;
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ap+=_inum;
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_ecoul+=*ap;
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eatom[i]+=*ap*0.5;
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ap+=_inum;
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} else {
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evdwl+=*ap;
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ap+=_inum;
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_ecoul+=*ap;
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ap+=_inum;
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}
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}
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if (_vflag) {
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if (_vf_atom) {
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for (int j=0; j<6; j++) {
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vatom[i][j]+=*ap*0.5;
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virial_acc[j]+=*ap;
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ap+=_inum;
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}
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} else {
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for (int j=0; j<6; j++) {
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virial_acc[j]+=*ap;
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ap+=_inum;
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}
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}
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}
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}
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for (int j=0; j<6; j++)
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virial[j]+=virial_acc[j]*0.5;
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} else {
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for (int i=0; i<_inum; i++) {
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acctyp *ap=host_engv.begin()+i;
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int ii=_ilist[i];
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if (_eflag) {
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if (_ef_atom) {
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evdwl+=*ap;
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eatom[ii]+=*ap*0.5;
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ap+=_inum;
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_ecoul+=*ap;
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eatom[ii]+=*ap*0.5;
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ap+=_inum;
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} else {
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evdwl+=*ap;
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ap+=_inum;
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_ecoul+=*ap;
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ap+=_inum;
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}
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}
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if (_vflag) {
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if (_vf_atom) {
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for (int j=0; j<6; j++) {
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vatom[ii][j]+=*ap*0.5;
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virial_acc[j]+=*ap;
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ap+=_inum;
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}
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} else {
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for (int j=0; j<6; j++) {
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virial_acc[j]+=*ap;
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ap+=_inum;
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}
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}
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}
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}
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for (int j=0; j<6; j++)
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virial[j]+=virial_acc[j]*0.5;
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}
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evdwl*=0.5;
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ecoul+=_ecoul*0.5;
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return evdwl;
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}
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template <class numtyp, class acctyp>
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void AnswerT::get_answers(double **f, double **tor) {
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acctyp *ap=host_ans.begin();
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if (_ilist==NULL) {
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for (int i=0; i<_inum; i++) {
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f[i][0]+=*ap;
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ap++;
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f[i][1]+=*ap;
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ap++;
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f[i][2]+=*ap;
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ap+=2;
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}
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if (_rot) {
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for (int i=0; i<_inum; i++) {
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tor[i][0]+=*ap;
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ap++;
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tor[i][1]+=*ap;
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ap++;
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tor[i][2]+=*ap;
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ap+=2;
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}
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}
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} else {
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for (int i=0; i<_inum; i++) {
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int ii=_ilist[i];
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f[ii][0]+=*ap;
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ap++;
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f[ii][1]+=*ap;
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ap++;
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f[ii][2]+=*ap;
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ap+=2;
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}
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if (_rot) {
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for (int i=0; i<_inum; i++) {
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int ii=_ilist[i];
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tor[ii][0]+=*ap;
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ap++;
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tor[ii][1]+=*ap;
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ap++;
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tor[ii][2]+=*ap;
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ap+=2;
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}
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}
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}
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}
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template class Answer<PRECISION,ACC_PRECISION>;
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