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lammps/lib/kokkos/example/md_skeleton/main.cpp
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/*
//@HEADER
// ************************************************************************
//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
//
// 1. Redistributions of source code must retain the above copyright
// notice, this list of conditions and the following disclaimer.
//
// 2. Redistributions in binary form must reproduce the above copyright
// notice, this list of conditions and the following disclaimer in the
// documentation and/or other materials provided with the distribution.
//
// 3. Neither the name of the Corporation nor the names of the
// contributors may be used to endorse or promote products derived from
// this software without specific prior written permission.
//
// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
//
// ************************************************************************
//@HEADER
*/
#include <cstdio>
#include <cstring>
#include <cstdlib>
#include "system.h"
int create_system(System &system, int nx, int ny, int nz, double rho);
int neigh_setup(System &system);
int neigh_build(System &system);
double2 force(System &system,int evflag);
/* simple MD Skeleton which
* - constructs a simple FCC lattice,
* - computes a neighborlist
* - compute LJ-Force kernel a number of times
*/
int main(int argc, char** argv) {
printf("Running MD Skeleton\n");
/* Thread numbers for Host */
int num_threads = 1;
int teams = 1;
int device = 0; // Default device for GPU runs
/* avoid unused variable warnings */
(void)num_threads;
(void)teams;
(void)device;
/* 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
/* 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::HostSpace::execution_space::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: %f Virial: %f\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);
execution_space::finalize();
}
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