forked from lijiext/lammps
128 lines
4.1 KiB
C++
128 lines
4.1 KiB
C++
/***************************************************************************
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yukawa_colloid.h
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-------------------
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Trung Dac Nguyen (ORNL)
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Class for acceleration of the yukawa/colloid 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 : nguyentd@ornl.gov
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***************************************************************************/
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#ifndef LAL_YUKAWA_COLLOID_H
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#define LAL_YUKAWA_COLLOID_H
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#include "lal_base_atomic.h"
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namespace LAMMPS_AL {
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template <class numtyp, class acctyp>
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class YukawaColloid : public BaseAtomic<numtyp, acctyp> {
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public:
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YukawaColloid();
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~YukawaColloid();
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/// Clear any previous data and set up for a new LAMMPS run
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/** \param max_nbors initial number of rows in the neighbor matrix
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* \param cell_size cutoff + skin
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* \param gpu_split fraction of particles handled by device
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*
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* Returns:
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* - 0 if successfull
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* - -1 if fix gpu not found
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* - -3 if there is an out of memory error
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* - -4 if the GPU library was not compiled for GPU
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* - -5 Double precision is not supported on card **/
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int init(const int ntypes, double **host_cutsq,
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double **host_a, double **host_offset, double *host_special_lj,
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const int nlocal, const int nall, const int max_nbors,
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const int maxspecial, const double cell_size,
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const double gpu_split, FILE *screen, const double kappa);
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inline void cast_rad_data(double* rad) {
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int nall = this->atom->nall();
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if (this->ucl_device->device_type()==UCL_CPU) {
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if (sizeof(numtyp)==sizeof(double)) {
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host_rad.view((numtyp*)rad,nall,*(this->ucl_device));
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dev_rad.view(host_rad);
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} else {
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for (int i=0; i<nall; i++) host_rad[i]=rad[i];
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}
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} else {
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if (sizeof(numtyp)==sizeof(double))
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memcpy(host_rad.begin(),rad,nall*sizeof(numtyp));
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else {
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for (int i=0; i<nall; i++) host_rad[i]=rad[i];
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}
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}
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}
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// Copy rad to device asynchronously
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inline void add_rad_data() {
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ucl_copy(dev_rad,host_rad,this->atom->nall(),true);
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}
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/// Clear all host and device data
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/** \note This is called at the beginning of the init() routine **/
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void clear();
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/// Returns memory usage on device per atom
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int bytes_per_atom(const int max_nbors) const;
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/// Total host memory used by library for pair style
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double host_memory_usage() const;
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/// Pair loop with host neighboring
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void compute(const int f_ago, const int inum_full,
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const int nall, double **host_x, int *host_type,
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int *ilist, int *numj, int **firstneigh,
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const bool eflag, const bool vflag,
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const bool eatom, const bool vatom, int &host_start,
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const double cpu_time, bool &success, double *rad);
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/// Pair loop with device neighboring
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int** compute(const int ago, const int inum_full, const int nall,
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double **host_x, int *host_type, double *sublo,
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double *subhi, int *tag, int **nspecial,
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int **special, const bool eflag, const bool vflag,
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const bool eatom, const bool vatom, int &host_start,
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int **ilist, int **jnum, const double cpu_time,
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bool &success, double *rad);
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// --------------------------- TEXTURES -----------------------------
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UCL_Texture rad_tex;
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// --------------------------- TYPE DATA --------------------------
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/// coeff.x = a, coeff.y = offset, coeff.z = cutsq
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UCL_D_Vec<numtyp4> coeff;
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/// Special LJ values
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UCL_D_Vec<numtyp> sp_lj;
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/// If atom type constants fit in shared memory, use fast kernels
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bool shared_types;
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/// Number of atom types
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int _lj_types;
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int _max_rad_size;
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numtyp _kappa;
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/// Per-atom arrays
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UCL_H_Vec<numtyp> host_rad;
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UCL_D_Vec<numtyp> dev_rad;
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private:
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bool _allocated;
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void loop(const bool _eflag, const bool _vflag);
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};
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}
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#endif
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