int main(int argc, char** argv) {
printf("Running MD Skeleton\n");
/* Thread numbers for Host */
int num_threads = 1;
int teams = 1;
/* Default value for number of force calculations */
int iter = 100;
/* Default value for system size (4*nx*ny*nz atoms)
* nx, ny and nz are set to system_size if not specififed on commandline */
int system_size = 20;
int nx = -1;
int ny = -1;
int nz = -1;
int neighbor_size = 1; // Default bin size for neighbor list construction
double rho = 0.8442; // Number density of the system
double delta = 0; // Scaling factor for random offsets of atom positions
int device = 0; // Default device for GPU runs
/* read in command-line arguments */
for(int i = 0; i < argc; i++) {
if((strcmp(argv[i], "-t") == 0) || (strcmp(argv[i], "--num_threads") == 0)) {
num_threads = atoi(argv[++i]);
continue;
}
if((strcmp(argv[i], "--teams") == 0)) {
teams = atoi(argv[++i]);
continue;
}
if((strcmp(argv[i], "-d") == 0) || (strcmp(argv[i], "--device") == 0)) {
device = atoi(argv[++i]);
continue;
}
if((strcmp(argv[i], "--delta") == 0)) {
delta = atof(argv[++i]);
continue;
}
if((strcmp(argv[i], "-i") == 0) || (strcmp(argv[i], "--iter") == 0)) {
iter = atoi(argv[++i]);
continue;
}
if((strcmp(argv[i], "-rho") == 0)) {
rho = atoi(argv[++i]);
continue;
}
if((strcmp(argv[i], "-s") == 0) || (strcmp(argv[i], "--size") == 0)) {
system_size = atoi(argv[++i]);
continue;
}
if((strcmp(argv[i], "-nx") == 0)) {
nx = atoi(argv[++i]);
continue;
}
if((strcmp(argv[i], "-ny") == 0)) {
ny = atoi(argv[++i]);
continue;
}
if((strcmp(argv[i], "-nz") == 0)) {
nz = atoi(argv[++i]);
continue;
}
if((strcmp(argv[i], "-b") == 0) || (strcmp(argv[i], "--neigh_bins") == 0)) {
neighbor_size = atoi(argv[++i]);
continue;
}
}
if( nx < 0 ) nx = system_size;
if( ny < 0 ) ny = system_size;
if( nz < 0 ) nz = system_size;
printf("-> Init Device\n");
#if defined( KOKKOS_HAVE_CUDA )
Kokkos::Cuda::host_mirror_device_type::initialize(teams*num_threads);
Kokkos::Cuda::SelectDevice select_device(device);
Kokkos::Cuda::initialize(select_device);
#elif defined( KOKKOS_HAVE_OPENMP )
Kokkos::OpenMP::initialize(teams*num_threads);
#elif defined( KOKKOS_HAVE_PTHREAD )
Kokkos::Threads::initialize(teams*num_threads);
#endif
System system;
system.neigh_cut = 2.8;
system.force_cut = 2.5;
system.force_cutsq = system.force_cut*system.force_cut;
system.delta = delta;
printf("-> Build system\n");
create_system(system,nx,ny,nz,rho);
printf("-> Created %i atoms and %i ghost atoms\n",system.nlocal,system.nghost);
system.nbinx = system.box.xprd/neighbor_size+1;
system.nbiny = system.box.yprd/neighbor_size+1;
system.nbinz = system.box.zprd/neighbor_size+1;
printf("-> Building Neighborlist\n");
neigh_setup(system);
neigh_build(system);
double2 ev = force(system,1);
printf("-> Calculate Energy: %lf Virial: %lf\n",ev.x,ev.y);
printf("-> Running %i force calculations\n",iter);
Kokkos::Impl::Timer timer;
for(int i=0;i<iter;i++) {
force(system,0);
}
double time = timer.seconds();
printf("Time: %e s for %i iterations with %i atoms\n",time,iter,system.nlocal);
device_type::finalize();
}
int
main(int argc, char** argv)
{
/* Window manager data structures. */
struct wm_device* dev = NULL;
struct wm_window* win = NULL;
const struct wm_window_desc win_desc = { 800, 600, 0 };
/* Renderer data structure. */
struct rdr_glyph_desc glyph_desc_list[NB_CHARS];
struct rdr_font* font = NULL;
struct rdr_frame* frame = NULL;
struct rdr_system* sys = NULL;
struct rdr_term* term = NULL;
/* Resources data structure. */
struct rsrc_context* ctxt = NULL;
struct rsrc_font* rfont = NULL;
/* Miscellaneous data. */
const char* driver_name = NULL;
const char* font_name = NULL;
size_t line_space = 0;
size_t i = 0;
bool b = false;
if(argc != 3) {
printf("usage: %s RB_DRIVER FONT\n", argv[0]);
return -1;
}
driver_name = argv[1];
font_name = argv[2];
/* Setup the render font. */
RSRC(create_context(NULL, &ctxt));
RSRC(create_font(ctxt, font_name, &rfont));
if(RSRC(is_font_scalable(rfont, &b)), b)
RSRC(font_size(rfont, 18, 18));
for(i = 0; i < NB_CHARS; ++i) {
struct rsrc_glyph* glyph = NULL;
struct rsrc_glyph_desc glyph_desc;
size_t width = 0;
size_t height = 0;
size_t Bpp = 0;
size_t size = 0;
RSRC(font_glyph(rfont, (wchar_t)(i + FIRST_CHAR), &glyph));
/* Get glyph desc. */
RSRC(glyph_desc(glyph, &glyph_desc));
glyph_desc_list[i].width = glyph_desc.width;
glyph_desc_list[i].character = glyph_desc.character;
glyph_desc_list[i].bitmap_left = glyph_desc.bbox.x_min;
glyph_desc_list[i].bitmap_top = glyph_desc.bbox.y_min;
/* Get glyph bitmap. */
RSRC(glyph_bitmap(glyph, true, &width, &height, &Bpp, NULL));
glyph_desc_list[i].bitmap.width = width;
glyph_desc_list[i].bitmap.height = height;
glyph_desc_list[i].bitmap.bytes_per_pixel = Bpp;
glyph_desc_list[i].bitmap.buffer = NULL;
size = width * height * Bpp;
if(0 != size) {
unsigned char* buffer = MEM_CALLOC(&mem_default_allocator, 1, size);
RSRC(glyph_bitmap(glyph, true, NULL, NULL, NULL, buffer));
glyph_desc_list[i].bitmap.buffer = buffer;
}
RSRC(glyph_ref_put(glyph));
}
RSRC(font_line_space(rfont, &line_space));
RSRC(font_ref_put(rfont));
RSRC(context_ref_put(ctxt));
WM(create_device(NULL, &dev));
WM(create_window(dev, &win_desc, &win));
RDR(create_system(driver_name, NULL, &sys));
RDR(create_frame
(sys, (struct rdr_frame_desc[]){{win_desc.width,win_desc.height}}, &frame));