lammps-sys 0.6.0

Generates bindings to LAMMPS' C interface (with optional builds from source)
Documentation 
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

/***************************************************************************
                               yukawa_ext.cpp
                             -------------------
                           Trung Dac Nguyen (ORNL)

  Functions for LAMMPS access to yukawa acceleration routines.

 __________________________________________________________________________
    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
 __________________________________________________________________________

    begin                :
    email                : nguyentd@ornl.gov
 ***************************************************************************/

#include <iostream>
#include <cassert>
#include <cmath>

#include "lal_yukawa.h"

using namespace std;
using namespace LAMMPS_AL;

static Yukawa<PRECISION,ACC_PRECISION> YKMF;

// ---------------------------------------------------------------------------
// Allocate memory on host and device and copy constants to device
// ---------------------------------------------------------------------------
int yukawa_gpu_init(const int ntypes, double **cutsq, double kappa,
                 double **host_a, double **offset, double *special_lj,
                 const int inum, const int nall, const int max_nbors,
                 const int maxspecial, const double cell_size,
                 int &gpu_mode, FILE *screen) {
  YKMF.clear();
  gpu_mode=YKMF.device->gpu_mode();
  double gpu_split=YKMF.device->particle_split();
  int first_gpu=YKMF.device->first_device();
  int last_gpu=YKMF.device->last_device();
  int world_me=YKMF.device->world_me();
  int gpu_rank=YKMF.device->gpu_rank();
  int procs_per_gpu=YKMF.device->procs_per_gpu();

  YKMF.device->init_message(screen,"yukawa",first_gpu,last_gpu);

  bool message=false;
  if (YKMF.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=YKMF.init(ntypes, cutsq, kappa, host_a, offset, special_lj,
                      inum, nall, 300, maxspecial, cell_size,
                      gpu_split, screen);

  YKMF.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=YKMF.init(ntypes, cutsq, kappa, host_a, offset, special_lj,
                      inum, nall, 300, maxspecial, cell_size,
                      gpu_split, screen);

    YKMF.device->gpu_barrier();
    if (message)
      fprintf(screen,"Done.\n");
  }
  if (message)
    fprintf(screen,"\n");

  if (init_ok==0)
    YKMF.estimate_gpu_overhead();
  return init_ok;
}

void yukawa_gpu_clear() {
  YKMF.clear();
}

int ** yukawa_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) {
  return YKMF.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);
}

void yukawa_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) {
  YKMF.compute(ago,inum_full,nall,host_x,host_type,ilist,numj,
                firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success);
}

double yukawa_gpu_bytes() {
  return YKMF.host_memory_usage();
}