git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8921 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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Original Version:
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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See the README file in the top-level LAMMPS directory.
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-----------------------------------------------------------------------
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USER-CUDA Package and associated modifications:
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https://sourceforge.net/projects/lammpscuda/
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Christian Trott, christian.trott@tu-ilmenau.de
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Lars Winterfeld, lars.winterfeld@tu-ilmenau.de
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Theoretical Physics II, University of Technology Ilmenau, Germany
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See the README file in the USER-CUDA directory.
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This software is distributed under the GNU General Public License.
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------------------------------------------------------------------------- */
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#ifndef _CUDA_SHARED_H_
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#define _CUDA_SHARED_H_
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#include "cuda_precision.h"
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#define CUDA_MAX_DEBUG_SIZE 1000 //size of debugdata array (allows for so many doubles or twice as many int)
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struct dev_array
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{
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void* dev_data; // pointer to memory address on cuda device
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unsigned dim[3]; // array dimensions
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};
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struct cuda_shared_atom // relevent data from atom class
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{
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dev_array dx; // cumulated distance for binning settings
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dev_array x; // position
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dev_array v; // velocity
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dev_array f; // force
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dev_array tag;
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dev_array type; // global ID number, there are ghosttype = ntypes (ntypescuda=ntypes+1)
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dev_array mask;
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dev_array image;
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dev_array q; // charges
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dev_array mass; // per-type masses
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dev_array rmass; // per-atom masses
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dev_array radius; // per-atom radius
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dev_array density;
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dev_array omega;
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dev_array torque;
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dev_array molecule;
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dev_array special;
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int maxspecial;
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dev_array nspecial;
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int* special_flag;
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int molecular;
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dev_array eatom; // per-atom energy
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dev_array vatom; // per-atom virial
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int need_eatom;
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int need_vatom;
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dev_array x_type; // position + type in X_FLOAT4 struct
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dev_array v_radius; // velociyt + radius in V_FLOAT4 struct currently only used for granular atom_style
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dev_array omega_rmass; // velociyt + radius in V_FLOAT4 struct currently only used for granular atom_style
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double* mass_host; // remember per-type host pointer to masses
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//int natoms; // total # of atoms in system, could be 0
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int nghost; // and ghost atoms on this proc
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int nlocal; // # of owned
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int nall; // total # of atoms in this proc
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int nmax; // max # of owned+ghost in arrays on this proc
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int ntypes;
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int q_flag; // do we have charges?
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int rmass_flag; // do we have per-atom masses?
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int firstgroup;
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int nfirst;
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int update_nlocal;
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int update_nmax;
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int update_neigh;
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dev_array xhold; // position at last neighboring
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X_FLOAT triggerneighsq; // maximum square movement before reneighboring
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int reneigh_flag; // is reneighboring necessary
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int maxhold; // size of xhold
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int dist_check; //perform distance check for reneighboring
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dev_array binned_id; //id of each binned atom (not tag!!)
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dev_array binned_idnew; //new id of each binned atom for sorting basically setting atom[binned_id[k]] at atom[binned_newid[k]]
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float bin_extraspace;
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int bin_dim[3];
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int bin_nmax;
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dev_array map_array;
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};
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struct cuda_shared_pair // relevent data from pair class
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{
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char cudable_force; // check for (cudable_force!=0)
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X_FLOAT cut_global;
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X_FLOAT cut_inner_global;
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X_FLOAT cut_coul_global;
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double** cut; // type-type cutoff
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double** cutsq; // type-type cutoff
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double** cut_inner; // type-type cutoff for coul
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double** cut_coul; // type-type cutoff for coul
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double** coeff1; // tpye-type pair parameters
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double** coeff2;
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double** coeff3;
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double** coeff4;
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double** coeff5;
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double** coeff6;
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double** coeff7;
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double** coeff8;
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double** coeff9;
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double** coeff10;
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double** offset;
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double* special_lj;
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double* special_coul;
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dev_array virial; // ENERGY_FLOAT
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dev_array eng_vdwl; // ENERGY_FLOAT
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dev_array eng_coul; // ENERGY_FLOAT
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X_FLOAT cut_coulsq_global;
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F_FLOAT g_ewald,kappa;
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int freeze_group_bit;
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dev_array coeff1_gm;
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dev_array coeff2_gm;
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dev_array coeff3_gm;
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dev_array coeff4_gm;
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dev_array coeff5_gm;
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dev_array coeff6_gm;
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dev_array coeff7_gm;
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dev_array coeff8_gm;
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dev_array coeff9_gm;
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dev_array coeff10_gm;
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int lastgridsize;
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int n_energy_virial;
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int collect_forces_later;
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int use_block_per_atom;
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int override_block_per_atom;
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bool neighall;
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};
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struct cuda_shared_domain // relevent data from domain class
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{
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X_FLOAT sublo[3]; // orthogonal box -> sub-box bounds on this proc
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X_FLOAT subhi[3];
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X_FLOAT boxlo[3];
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X_FLOAT boxhi[3];
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X_FLOAT prd[3];
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int periodicity[3]; // xyz periodicity as array
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int triclinic;
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X_FLOAT xy;
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X_FLOAT xz;
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X_FLOAT yz;
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X_FLOAT boxlo_lamda[3];
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X_FLOAT boxhi_lamda[3];
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X_FLOAT prd_lamda[3];
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X_FLOAT h[6];
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X_FLOAT h_inv[6];
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V_FLOAT h_rate[6];
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int update;
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};
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struct cuda_shared_pppm
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{
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char cudable_force;
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#ifdef FFT_CUFFT
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FFT_FLOAT* work1;
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FFT_FLOAT* work2;
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FFT_FLOAT* work3;
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PPPM_FLOAT* greensfn;
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PPPM_FLOAT* fkx;
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PPPM_FLOAT* fky;
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PPPM_FLOAT* fkz;
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PPPM_FLOAT* vg;
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#endif
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int* part2grid;
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PPPM_FLOAT* density_brick;
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int* density_brick_int;
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PPPM_FLOAT density_intScale;
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PPPM_FLOAT* vdx_brick;
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PPPM_FLOAT* vdy_brick;
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PPPM_FLOAT* vdz_brick;
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PPPM_FLOAT* density_fft;
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ENERGY_FLOAT* energy;
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ENERGY_FLOAT* virial;
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int nxlo_in;
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int nxhi_in;
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int nxlo_out;
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int nxhi_out;
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int nylo_in;
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int nyhi_in;
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int nylo_out;
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int nyhi_out;
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int nzlo_in;
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int nzhi_in;
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int nzlo_out;
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int nzhi_out;
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int nx_pppm;
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int ny_pppm;
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int nz_pppm;
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PPPM_FLOAT qqrd2e;
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int order;
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// float3 sublo;
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PPPM_FLOAT* rho_coeff;
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int nmax;
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int nlocal;
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PPPM_FLOAT* debugdata;
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PPPM_FLOAT delxinv;
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PPPM_FLOAT delyinv;
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PPPM_FLOAT delzinv;
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int nlower;
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int nupper;
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PPPM_FLOAT shiftone;
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PPPM_FLOAT3* fH;
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};
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struct cuda_shared_comm
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{
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int maxswap;
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int maxlistlength;
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dev_array pbc;
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dev_array slablo;
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dev_array slabhi;
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dev_array multilo;
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dev_array multihi;
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dev_array sendlist;
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int grow_flag;
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int comm_phase;
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int nsend;
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int* nsend_swap;
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int* send_size;
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int* recv_size;
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double** buf_send;
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void** buf_send_dev;
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double** buf_recv;
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void** buf_recv_dev;
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void* buffer;
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int buffer_size;
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double overlap_split_ratio;
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};
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struct cuda_shared_neighlist // member of CudaNeighList, has no instance in cuda_shared_data
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{
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int maxlocal;
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int inum; // # of I atoms neighbors are stored for local indices of I atoms
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int inum_border2;
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dev_array inum_border; // # of atoms which interact with border atoms
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dev_array ilist;
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dev_array ilist_border;
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dev_array numneigh;
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dev_array numneigh_inner;
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dev_array numneigh_border;
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dev_array firstneigh;
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dev_array neighbors;
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dev_array neighbors_border;
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dev_array neighbors_inner;
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int maxpage;
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dev_array page_pointers;
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dev_array* pages;
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int maxneighbors;
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int neigh_lists_per_page;
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double** cutneighsq;
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CUDA_FLOAT* cu_cutneighsq;
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int* binned_id;
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int* bin_dim;
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int bin_nmax;
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float bin_extraspace;
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double maxcut;
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dev_array ex_type;
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int nex_type;
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dev_array ex1_bit;
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dev_array ex2_bit;
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int nex_group;
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dev_array ex_mol_bit;
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int nex_mol;
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};
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struct cuda_compile_settings // this is used to compare compile settings (i.e. precision) of the cu files, and the cpp files
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{
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int prec_glob;
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int prec_x;
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int prec_v;
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int prec_f;
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int prec_pppm;
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int prec_fft;
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int cufft;
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int arch;
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};
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struct cuda_timings_struct
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{
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//Debug:
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double test1;
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double test2;
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//transfers
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double transfer_upload_tmp_constr;
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double transfer_download_tmp_deconstr;
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//communication
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double comm_forward_total;
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double comm_forward_mpi_upper;
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double comm_forward_mpi_lower;
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double comm_forward_kernel_pack;
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double comm_forward_kernel_unpack;
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double comm_forward_kernel_self;
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double comm_forward_upload;
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double comm_forward_download;
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double comm_exchange_total;
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double comm_exchange_mpi;
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double comm_exchange_kernel_pack;
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double comm_exchange_kernel_unpack;
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double comm_exchange_kernel_fill;
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double comm_exchange_cpu_pack;
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double comm_exchange_upload;
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double comm_exchange_download;
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double comm_border_total;
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double comm_border_mpi;
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double comm_border_kernel_pack;
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double comm_border_kernel_unpack;
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double comm_border_kernel_self;
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double comm_border_kernel_buildlist;
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double comm_border_upload;
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double comm_border_download;
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//pair forces
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double pair_xtype_conversion;
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double pair_kernel;
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double pair_virial;
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double pair_force_collection;
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//neighbor
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double neigh_bin;
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double neigh_build;
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double neigh_special;
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//PPPM
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double pppm_particle_map;
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double pppm_make_rho;
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double pppm_brick2fft;
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double pppm_poisson;
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double pppm_fillbrick;
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double pppm_fieldforce;
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double pppm_compute;
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};
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struct cuda_shared_data // holds space for all relevent data from the different classes
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{
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void* buffer; //holds temporary GPU data [data used in subroutines, which has not to be consistend outside of that routine]
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int buffersize; //maxsize of buffer
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int buffer_new; //should be 1 if the pointer to buffer has changed
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void* flag;
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void* debugdata; //array for easily collecting debugdata from device class cuda contains the corresponding cu_debugdata and host array
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cuda_shared_atom atom;
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cuda_shared_pair pair;
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cuda_shared_domain domain;
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cuda_shared_pppm pppm;
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cuda_shared_comm comm;
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cuda_compile_settings compile_settings;
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cuda_timings_struct cuda_timings;
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int exchange_dim;
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int me; //mpi rank
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unsigned int datamask;
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int overlap_comm;
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};
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#endif // #ifndef _CUDA_SHARED_H_
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