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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12588 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-10-06 22:59:05 +00:00
parent 4bb43ca885
commit 621fa7d600
122 changed files with 1934 additions and 1929 deletions
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102
lib/cuda/cuda_shared.h
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@ -61,9 +61,9 @@ struct cuda_shared_atom { // relevent data from atom class
int need_eatom;
int need_vatom;
dev_array x_type; // position + type in X_FLOAT4 struct
dev_array v_radius; // velociyt + radius in V_FLOAT4 struct currently only used for granular atom_style
dev_array omega_rmass; // velociyt + radius in V_FLOAT4 struct currently only used for granular atom_style
dev_array x_type; // position + type in X_CFLOAT4 struct
dev_array v_radius; // velociyt + radius in V_CFLOAT4 struct currently only used for granular atom_style
dev_array omega_rmass; // velociyt + radius in V_CFLOAT4 struct currently only used for granular atom_style
double* mass_host; // remember per-type host pointer to masses
//int natoms; // total # of atoms in system, could be 0
@ -82,7 +82,7 @@ struct cuda_shared_atom { // relevent data from atom class
int update_neigh;
dev_array xhold; // position at last neighboring
X_FLOAT triggerneighsq; // maximum square movement before reneighboring
X_CFLOAT triggerneighsq; // maximum square movement before reneighboring
int reneigh_flag; // is reneighboring necessary
int maxhold; // size of xhold
int dist_check; //perform distance check for reneighboring
@ -96,9 +96,9 @@ struct cuda_shared_atom { // relevent data from atom class
struct cuda_shared_pair { // relevent data from pair class
char cudable_force; // check for (cudable_force!=0)
X_FLOAT cut_global;
X_FLOAT cut_inner_global;
X_FLOAT cut_coul_global;
X_CFLOAT cut_global;
X_CFLOAT cut_inner_global;
X_CFLOAT cut_coul_global;
double** cut; // type-type cutoff
double** cutsq; // type-type cutoff
double** cut_inner; // type-type cutoff for coul
@ -116,11 +116,11 @@ struct cuda_shared_pair { // relevent data from pair class
double** offset;
double* special_lj;
double* special_coul;
dev_array virial; // ENERGY_FLOAT
dev_array eng_vdwl; // ENERGY_FLOAT
dev_array eng_coul; // ENERGY_FLOAT
X_FLOAT cut_coulsq_global;
F_FLOAT g_ewald, kappa;
dev_array virial; // ENERGY_CFLOAT
dev_array eng_vdwl; // ENERGY_CFLOAT
dev_array eng_coul; // ENERGY_CFLOAT
X_CFLOAT cut_coulsq_global;
F_CFLOAT g_ewald, kappa;
int freeze_group_bit;
dev_array coeff1_gm;
@ -144,48 +144,48 @@ struct cuda_shared_pair { // relevent data from pair class
};
struct cuda_shared_domain { // relevent data from domain class
X_FLOAT sublo[3]; // orthogonal box -> sub-box bounds on this proc
X_FLOAT subhi[3];
X_FLOAT boxlo[3];
X_FLOAT boxhi[3];
X_FLOAT prd[3];
X_CFLOAT sublo[3]; // orthogonal box -> sub-box bounds on this proc
X_CFLOAT subhi[3];
X_CFLOAT boxlo[3];
X_CFLOAT boxhi[3];
X_CFLOAT prd[3];
int periodicity[3]; // xyz periodicity as array
int triclinic;
X_FLOAT xy;
X_FLOAT xz;
X_FLOAT yz;
X_FLOAT boxlo_lamda[3];
X_FLOAT boxhi_lamda[3];
X_FLOAT prd_lamda[3];
X_FLOAT h[6];
X_FLOAT h_inv[6];
V_FLOAT h_rate[6];
X_CFLOAT xy;
X_CFLOAT xz;
X_CFLOAT yz;
X_CFLOAT boxlo_lamda[3];
X_CFLOAT boxhi_lamda[3];
X_CFLOAT prd_lamda[3];
X_CFLOAT h[6];
X_CFLOAT h_inv[6];
V_CFLOAT h_rate[6];
int update;
};
struct cuda_shared_pppm {
char cudable_force;
#ifdef FFT_CUFFT
FFT_FLOAT* work1;
FFT_FLOAT* work2;
FFT_FLOAT* work3;
PPPM_FLOAT* greensfn;
PPPM_FLOAT* fkx;
PPPM_FLOAT* fky;
PPPM_FLOAT* fkz;
PPPM_FLOAT* vg;
FFT_CFLOAT* work1;
FFT_CFLOAT* work2;
FFT_CFLOAT* work3;
PPPM_CFLOAT* greensfn;
PPPM_CFLOAT* fkx;
PPPM_CFLOAT* fky;
PPPM_CFLOAT* fkz;
PPPM_CFLOAT* vg;
#endif
int* part2grid;
PPPM_FLOAT* density_brick;
PPPM_CFLOAT* density_brick;
int* density_brick_int;
PPPM_FLOAT density_intScale;
PPPM_FLOAT* vdx_brick;
PPPM_FLOAT* vdy_brick;
PPPM_FLOAT* vdz_brick;
PPPM_FLOAT* density_fft;
ENERGY_FLOAT* energy;
ENERGY_FLOAT* virial;
PPPM_CFLOAT density_intScale;
PPPM_CFLOAT* vdx_brick;
PPPM_CFLOAT* vdy_brick;
PPPM_CFLOAT* vdz_brick;
PPPM_CFLOAT* density_fft;
ENERGY_CFLOAT* energy;
ENERGY_CFLOAT* virial;
int nxlo_in;
int nxhi_in;
int nxlo_out;
@ -201,20 +201,20 @@ struct cuda_shared_pppm {
int nx_pppm;
int ny_pppm;
int nz_pppm;
PPPM_FLOAT qqrd2e;
PPPM_CFLOAT qqrd2e;
int order;
// float3 sublo;
PPPM_FLOAT* rho_coeff;
PPPM_CFLOAT* rho_coeff;
int nmax;
int nlocal;
PPPM_FLOAT* debugdata;
PPPM_FLOAT delxinv;
PPPM_FLOAT delyinv;
PPPM_FLOAT delzinv;
PPPM_CFLOAT* debugdata;
PPPM_CFLOAT delxinv;
PPPM_CFLOAT delyinv;
PPPM_CFLOAT delzinv;
int nlower;
int nupper;
PPPM_FLOAT shiftone;
PPPM_FLOAT3* fH;
PPPM_CFLOAT shiftone;
PPPM_CFLOAT3* fH;
};
struct cuda_shared_comm {
@ -262,7 +262,7 @@ struct cuda_shared_neighlist { // member of CudaNeighList, has no instance in cu
int maxneighbors;
int neigh_lists_per_page;
double** cutneighsq;
CUDA_FLOAT* cu_cutneighsq;
CUDA_CFLOAT* cu_cutneighsq;
int* binned_id;
int* bin_dim;
int bin_nmax;