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
|
/***************************************************************************
edpd_ext.cpp
-------------------
Trung Dac Nguyen (U Chicago)
Functions for LAMMPS access to edpd acceleration routines.
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin : September 2023
email : ndactrung@gmail.com
***************************************************************************/
#include <iostream>
#include <cassert>
#include <cmath>
#include "lal_edpd.h"
using namespace std;
using namespace LAMMPS_AL;
static EDPD<PRECISION,ACC_PRECISION> EDPDMF;
// ---------------------------------------------------------------------------
// Allocate memory on host and device and copy constants to device
// ---------------------------------------------------------------------------
int edpd_gpu_init(const int ntypes, double **cutsq, double **host_a0,
double **host_gamma, double **host_cut, double **host_power,
double **host_kappa, double **host_powerT, double **host_cutT,
double ***host_sc, double ***host_kc, double *host_mass,
double *special_lj, const int power_flag, const int kappa_flag,
const int inum, const int nall,
const int max_nbors, const int maxspecial,
const double cell_size, int &gpu_mode, FILE *screen) {
EDPDMF.clear();
gpu_mode=EDPDMF.device->gpu_mode();
double gpu_split=EDPDMF.device->particle_split();
int first_gpu=EDPDMF.device->first_device();
int last_gpu=EDPDMF.device->last_device();
int world_me=EDPDMF.device->world_me();
int gpu_rank=EDPDMF.device->gpu_rank();
int procs_per_gpu=EDPDMF.device->procs_per_gpu();
EDPDMF.device->init_message(screen,"edpd",first_gpu,last_gpu);
bool message=false;
if (EDPDMF.device->replica_me()==0 && screen)
message=true;
if (message) {
fprintf(screen,"Initializing Device and compiling on process 0...");
fflush(screen);
}
int init_ok=0;
if (world_me==0)
init_ok=EDPDMF.init(ntypes, cutsq, host_a0, host_gamma, host_cut,
host_power, host_kappa, host_powerT,
host_cutT, host_sc, host_kc, host_mass,
special_lj, power_flag, kappa_flag,
inum, nall, max_nbors, maxspecial,
cell_size, gpu_split, screen);
EDPDMF.device->world_barrier();
if (message)
fprintf(screen,"Done.\n");
for (int i=0; i<procs_per_gpu; i++) {
if (message) {
if (last_gpu-first_gpu==0)
fprintf(screen,"Initializing Device %d on core %d...",first_gpu,i);
else
fprintf(screen,"Initializing Devices %d-%d on core %d...",first_gpu,
last_gpu,i);
fflush(screen);
}
if (gpu_rank==i && world_me!=0)
init_ok=EDPDMF.init(ntypes, cutsq, host_a0, host_gamma, host_cut,
host_power, host_kappa, host_powerT, host_cutT,
host_sc, host_kc, host_mass,
special_lj, power_flag, kappa_flag,
inum, nall, max_nbors, maxspecial,
cell_size, gpu_split, screen);
EDPDMF.device->serialize_init();
if (message)
fprintf(screen,"Done.\n");
}
if (message)
fprintf(screen,"\n");
if (init_ok==0)
EDPDMF.estimate_gpu_overhead();
return init_ok;
}
void edpd_gpu_clear() {
EDPDMF.clear();
}
int ** edpd_gpu_compute_n(const int ago, const int inum_full, const int nall,
double **host_x, int *host_type, double *sublo,
double *subhi, tagint *tag, int **nspecial,
tagint **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, const double cpu_time, bool &success,
double **host_v, const double dtinvsqrt,
const int seed, const int timestep,
double *boxlo, double *prd) {
return EDPDMF.compute(ago, inum_full, nall, host_x, host_type, sublo,
subhi, tag, nspecial, special, eflag, vflag, eatom,
vatom, host_start, ilist, jnum, cpu_time, success,
host_v, dtinvsqrt, seed, timestep, boxlo, prd);
}
void edpd_gpu_compute(const int ago, const int inum_full, const int nall,
double **host_x, int *host_type, int *ilist, int *numj,
int **firstneigh, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start,
const double cpu_time, bool &success, tagint *tag,
double **host_v, const double dtinvsqrt,
const int seed, const int timestep,
const int nlocal, double *boxlo, double *prd) {
EDPDMF.compute(ago, inum_full, nall, host_x, host_type, ilist, numj,
firstneigh, eflag, vflag, eatom, vatom, host_start, cpu_time, success,
tag, host_v, dtinvsqrt, seed, timestep, nlocal, boxlo, prd);
}
void edpd_gpu_get_extra_data(double *host_T, double *host_cv) {
EDPDMF.get_extra_data(host_T, host_cv);
}
void edpd_gpu_update_flux(void **flux_ptr) {
EDPDMF.update_flux(flux_ptr);
}
double edpd_gpu_bytes() {
return EDPDMF.host_memory_usage();
}
|
