mirror of https://github.com/lammps/lammps.git
215 lines
7.4 KiB
C++
215 lines
7.4 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Contributing authors: Mike Brown (ORNL), brownw@ornl.gov
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------------------------------------------------------------------------- */
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#ifndef GB_GPU_MEMORY_H
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#define GB_GPU_MEMORY_H
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#include "pair_gpu_device.h"
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#include "pair_gpu_balance.h"
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#include "mpi.h"
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template <class numtyp, class acctyp>
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class GB_GPU_Memory {
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public:
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GB_GPU_Memory();
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~GB_GPU_Memory();
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/// Clear any previous data and set up for a new LAMMPS run
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/** \param gpu_nbor true if neighboring performed on device
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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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* \return false if there is not sufficient memory or device init prob
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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, const double gamma,
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const double upsilon, const double mu, double **host_shape,
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double **host_well, double **host_cutsq, double **host_sigma,
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double **host_epsilon, double *host_lshape, int **h_form,
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double **host_lj1, double **host_lj2, double **host_lj3,
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double **host_lj4, double **host_offset,
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const double *host_special_lj, 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);
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/// Estimate the overhead for GPU context changes and CPU driver
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void estimate_gpu_overhead();
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/// Check if there is enough storage for atom arrays and realloc if not
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/** \param success set to false if insufficient memory **/
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inline void resize_atom(const int inum, const int nall, bool &success) {
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atom->resize(nall, success);
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ans->resize(inum, success);
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if (multiple_forms) ans->dev_ans.zero();
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double bytes=ans->gpu_bytes()+nbor->gpu_bytes();
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if (bytes>_max_bytes)
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_max_bytes=bytes;
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}
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/// Check if there is enough storage for neighbors and realloc if not
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/** \param nlocal number of particles whose nbors must be stored on device
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* \param host_inum number of particles whose nbors need to copied to host
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* \param current maximum number of neighbors
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* \param olist_size size of list of particles from CPU neighboring
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* \note host_inum is 0 if the host is performing neighboring
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* \note if GPU is neighboring nlocal+host_inum=total number local particles
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* \note if CPU is neighboring olist_size=total number of local particles
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* \note if GPU is neighboring olist_size=0 **/
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inline void resize_local(const int nlocal, const int host_inum,
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const int max_nbors, const int olist_size,
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bool &success) {
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if (olist_size>static_cast<int>(host_olist.numel())) {
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host_olist.clear();
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int new_size=static_cast<int>(static_cast<double>(olist_size)*1.10);
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success=success && (host_olist.alloc(new_size,*ucl_device)==UCL_SUCCESS);
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}
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nbor->resize(nlocal,host_inum,max_nbors,success);
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double bytes=ans->gpu_bytes()+nbor->gpu_bytes();
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if (bytes>_max_bytes)
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_max_bytes=bytes;
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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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/// Accumulate timers
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inline void acc_timers() {
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if (device->time_device()) {
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if (nbor_time_avail) {
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nbor->time_nbor.add_to_total();
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nbor->time_kernel.add_to_total();
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nbor_time_avail=false;
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}
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time_kernel.add_to_total();
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time_gayberne.add_to_total();
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if (multiple_forms) {
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time_kernel2.add_to_total();
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time_gayberne2.add_to_total();
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time_pair.add_to_total();
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}
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atom->acc_timers();
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ans->acc_timers();
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}
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}
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/// Accumulate timers
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inline void zero_timers() {
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nbor_time_avail=false;
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time_kernel.zero();
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time_gayberne.zero();
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if (multiple_forms) {
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time_kernel2.zero();
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time_gayberne2.zero();
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time_pair.zero();
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}
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atom->zero_timers();
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ans->zero_timers();
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}
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// -------------------------- DEVICE DATA -------------------------
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/// Device Properties and Atom and Neighbor storage
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PairGPUDevice<numtyp,acctyp> *device;
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/// Geryon device
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UCL_Device *ucl_device;
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/// Device Error Flag - Set if a bad matrix inversion occurs
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UCL_D_Vec<int> dev_error;
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/// Device timers
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UCL_Timer time_kernel, time_gayberne, time_kernel2, time_gayberne2, time_pair;
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/// Host device load balancer
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PairGPUBalance<numtyp,acctyp> hd_balancer;
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/// LAMMPS pointer for screen output
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FILE *screen;
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// --------------------------- TYPE DATA --------------------------
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/// lj1.x = lj1, lj1.y = lj2, lj1.z = cutsq, lj1.w = form
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UCL_D_Vec<numtyp4> lj1;
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/// lj3.x = lj3, lj3.y = lj4, lj3.z = offset
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UCL_D_Vec<numtyp4> lj3;
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/// sigma_epsilon.x = sigma, sigma_epsilon.y = epsilon
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UCL_D_Vec<numtyp2> sigma_epsilon;
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/// cut_form.x = cutsq, cut_form.y = form
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UCL_D_Vec<numtyp2> cut_form;
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// 0 - gamma, 1-upsilon, 2-mu, 3-special_lj[0], 4-special_lj[1], ...
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UCL_D_Vec<numtyp> gamma_upsilon_mu;
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// True if we want to use fast GB-sphere or sphere-sphere calculations
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bool multiple_forms;
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int **host_form;
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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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int _lj_types;
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// --------------------------- ATOM DATA --------------------------
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/// Atom Data
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PairGPUAtom<numtyp,acctyp> *atom;
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/// Aspherical Const Data for Atoms
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UCL_D_Vec<numtyp4> shape, well;
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/// Aspherical Const Data for Atoms
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UCL_D_Vec<numtyp> lshape;
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int last_ellipse, max_last_ellipse;
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// ------------------------ FORCE/ENERGY DATA -----------------------
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PairGPUAns<numtyp,acctyp> *ans;
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// --------------------------- NBOR DATA ----------------------------
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/// Neighbor data
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PairGPUNbor *nbor;
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/// ilist with particles sorted by type
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UCL_H_Vec<int> host_olist;
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/// True if we should accumulate the neighbor timer
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bool nbor_time_avail;
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// ------------------------- DEVICE KERNELS -------------------------
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UCL_Program *pair_program, *gb_program, *gb_lj_program;
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UCL_Kernel k_gb_nbor_fast, k_gb_nbor;
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UCL_Kernel k_gayberne, k_sphere_gb, k_lj_fast, k_lj;
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inline int block_size() { return _block_size; }
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int _threads_per_atom;
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private:
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bool _allocated, _compiled;
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int _block_size;
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double _max_bytes;
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double _gpu_overhead, _driver_overhead;
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void compile_kernels(UCL_Device &dev);
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};
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#endif
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