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
121
122
123
124
125
126
127
128
129
130
131
132
133
134

/***************************************************************************
                              vashishta_ext.cpp
                             -------------------
                            Anders Hafreager (UiO)

  Class for acceleration of the vashishta pair style.

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

    begin                : Mon June 12, 2017
    email                : andershaf@gmail.com
 ***************************************************************************/

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

#include "lal_vashishta.h"
using namespace LAMMPS_AL;

static Vashishta<PRECISION,ACC_PRECISION> VashishtaMF;

// ---------------------------------------------------------------------------
// Allocate memory on host and device and copy constants to device
// ---------------------------------------------------------------------------
int vashishta_gpu_init(const int ntypes, const int inum, const int nall, const int max_nbors,
                const double cell_size, int &gpu_mode, FILE *screen,
                int* host_map, const int nelements, int*** host_elem2param, const int nparams,
                const double* cutsq, const double* r0,
                const double* gamma, const double* eta,
                const double* lam1inv, const double* lam4inv,
                const double* zizj, const double* mbigd,
                const double* dvrc, const double* big6w, 
                const double* heta, const double* bigh,
                const double* bigw, const double* c0,
                const double* costheta, const double* bigb,
                const double* big2b, const double* bigc) {
  VashishtaMF.clear();
  gpu_mode=VashishtaMF.device->gpu_mode();
  double gpu_split=VashishtaMF.device->particle_split();
  int first_gpu=VashishtaMF.device->first_device();
  int last_gpu=VashishtaMF.device->last_device();
  int world_me=VashishtaMF.device->world_me();
  int gpu_rank=VashishtaMF.device->gpu_rank();
  int procs_per_gpu=VashishtaMF.device->procs_per_gpu();

  // disable host/device split for now
  if (gpu_split != 1.0)
    return -8;

  VashishtaMF.device->init_message(screen,"vashishta/gpu",first_gpu,last_gpu);

  bool message=false;
  if (VashishtaMF.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=VashishtaMF.init(ntypes, inum, nall, 500, cell_size, gpu_split, screen,
                      host_map, nelements, host_elem2param, nparams,
                      cutsq, r0, gamma, eta, lam1inv, 
                      lam4inv, zizj, mbigd, dvrc, big6w, heta, bigh, bigw, 
                      c0, costheta, bigb, big2b, bigc);

  VashishtaMF.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=VashishtaMF.init(ntypes, inum, nall, 500, cell_size, gpu_split, screen,
                        host_map, nelements, host_elem2param, nparams,
                        cutsq, r0, gamma, eta, lam1inv, 
                        lam4inv, zizj, mbigd, dvrc, big6w, heta, bigh, bigw, 
                        c0, costheta, bigb, big2b, bigc);

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

  if (init_ok==0)
    VashishtaMF.estimate_gpu_overhead();

  return init_ok;
}

void vashishta_gpu_clear() {
  VashishtaMF.clear();
}

int ** vashishta_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 VashishtaMF.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 vashishta_gpu_compute(const int ago, const int nlocal, const int nall,
                    const int nlist, 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) {
  VashishtaMF.compute(ago,nlocal,nall,nlist,host_x,host_type,ilist,numj,
               firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success);
}

double vashishta_gpu_bytes() {
  return VashishtaMF.host_memory_usage();
}