1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
|
/***************************************************************************
sph_lj.cpp
-------------------
Trung Nguyen (U Chicago)
Class for acceleration of the sph_lj pair style.
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin : September 2023
email : ndactrung@gmail.com
***************************************************************************/
#if defined(USE_OPENCL)
#include "sph_lj_cl.h"
#elif defined(USE_CUDART)
const char *sph_lj=0;
#else
#include "sph_lj_cubin.h"
#endif
#include "lal_sph_lj.h"
#include <cassert>
namespace LAMMPS_AL {
#define SPHLJT SPHLJ<numtyp, acctyp>
extern Device<PRECISION,ACC_PRECISION> device;
template <class numtyp, class acctyp>
SPHLJT::SPHLJ() : BaseSPH<numtyp,acctyp>(), _allocated(false) {
_max_drhoE_size = 0;
}
template <class numtyp, class acctyp>
SPHLJT::~SPHLJ() {
clear();
}
template <class numtyp, class acctyp>
int SPHLJT::bytes_per_atom(const int max_nbors) const {
return this->bytes_per_atom_atomic(max_nbors);
}
template <class numtyp, class acctyp>
int SPHLJT::init(const int ntypes,
double **host_cutsq, double **host_cut,
double **host_viscosity, double* host_mass,
const int dimension, double *host_special_lj,
const int nlocal, const int nall,
const int max_nbors, const int maxspecial,
const double cell_size,
const double gpu_split, FILE *_screen) {
const int max_shared_types=this->device->max_shared_types();
int onetype=0;
#ifdef USE_OPENCL
if (maxspecial==0)
for (int i=1; i<ntypes; i++)
for (int j=i; j<ntypes; j++)
if (host_cutsq[i][j]>0) {
if (onetype>0)
onetype=-1;
else if (onetype==0)
onetype=i*max_shared_types+j;
}
if (onetype<0) onetype=0;
#endif
int success;
int extra_fields = 4; // round up to accomodate quadruples of numtyp values
// rho, cv
success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,
gpu_split,_screen,sph_lj,"k_sph_lj",onetype,extra_fields);
if (success!=0)
return success;
// If atom type constants fit in shared memory use fast kernel
int lj_types=ntypes;
shared_types=false;
if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) {
lj_types=max_shared_types;
shared_types=true;
}
_lj_types=lj_types;
// Allocate a host write buffer for data initialization
UCL_H_Vec<numtyp> host_write(lj_types*lj_types*32,*(this->ucl_device),
UCL_WRITE_ONLY);
for (int i=0; i<lj_types*lj_types; i++)
host_write[i]=0.0;
coeff.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
this->atom->type_pack4(ntypes,lj_types,coeff,host_write,host_viscosity,
host_cut, host_cutsq);
UCL_H_Vec<numtyp> dview_mass(ntypes, *(this->ucl_device), UCL_WRITE_ONLY);
for (int i = 0; i < ntypes; i++)
dview_mass[i] = host_mass[i];
mass.alloc(ntypes,*(this->ucl_device), UCL_READ_ONLY);
ucl_copy(mass,dview_mass,false);
UCL_H_Vec<double> dview;
sp_lj.alloc(4,*(this->ucl_device),UCL_READ_ONLY);
dview.view(host_special_lj,4,*(this->ucl_device));
ucl_copy(sp_lj,dview,false);
// allocate per-atom array Q
int ef_nall=nall;
if (ef_nall==0)
ef_nall=2000;
_max_drhoE_size=static_cast<int>(static_cast<double>(ef_nall)*1.10);
drhoE.alloc(_max_drhoE_size*2,*(this->ucl_device),UCL_READ_WRITE,UCL_READ_WRITE);
_dimension = dimension;
_allocated=true;
this->_max_bytes=coeff.row_bytes()+drhoE.row_bytes()+sp_lj.row_bytes();
return 0;
}
template <class numtyp, class acctyp>
void SPHLJT::clear() {
if (!_allocated)
return;
_allocated=false;
coeff.clear();
mass.clear();
drhoE.clear();
sp_lj.clear();
this->clear_atomic();
}
template <class numtyp, class acctyp>
double SPHLJT::host_memory_usage() const {
return this->host_memory_usage_atomic()+sizeof(SPHLJ<numtyp,acctyp>);
}
template <class numtyp, class acctyp>
void SPHLJT::update_drhoE(void **drhoE_ptr) {
*drhoE_ptr=drhoE.host.begin();
drhoE.update_host(_max_drhoE_size*2,false);
}
// ---------------------------------------------------------------------------
// Calculate energies, forces, and torques
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int SPHLJT::loop(const int eflag, const int vflag) {
int nall = this->atom->nall();
// Resize drhoE array if necessary
if (nall > _max_drhoE_size) {
_max_drhoE_size=static_cast<int>(static_cast<double>(nall)*1.10);
drhoE.resize(_max_drhoE_size*2);
}
// signal that we need to transfer extra data from the host
this->atom->extra_data_unavail();
numtyp4 *pextra=reinterpret_cast<numtyp4*>(&(this->atom->extra[0]));
int n = 0;
int nstride = 1;
for (int i = 0; i < nall; i++) {
int idx = n+i*nstride;
numtyp4 v;
v.x = rho[i];
v.y = esph[i];
v.z = cv[i];
v.w = 0;
pextra[idx] = v;
}
this->atom->add_extra_data();
// Compute the block size and grid size to keep all cores busy
const int BX=this->block_size();
int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
(BX/this->_threads_per_atom)));
int ainum=this->ans->inum();
int nbor_pitch=this->nbor->nbor_pitch();
this->time_pair.start();
if (shared_types) {
this->k_pair_sel->set_size(GX,BX);
this->k_pair_sel->run(&this->atom->x, &this->atom->extra, &coeff, &mass, &sp_lj,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->ans->force, &this->ans->engv, &drhoE, &eflag, &vflag,
&ainum, &nbor_pitch, &this->atom->v, &_dimension, &this->_threads_per_atom);
} else {
this->k_pair.set_size(GX,BX);
this->k_pair.run(&this->atom->x, &this->atom->extra, &coeff, &mass,
&_lj_types, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->ans->force, &this->ans->engv, &drhoE, &eflag, &vflag,
&ainum, &nbor_pitch, &this->atom->v, &_dimension, &this->_threads_per_atom);
}
this->time_pair.stop();
return GX;
}
// ---------------------------------------------------------------------------
// Get the extra data pointers from host
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
void SPHLJT::get_extra_data(double *host_rho, double *host_esph, double *host_cv) {
rho = host_rho;
esph = host_esph;
cv = host_cv;
}
template class SPHLJ<PRECISION,ACC_PRECISION>;
}
|
