moebiusband/MD-Bench
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

Copy necessary values for force calculation into cuda memory

Browse Source
This commit is contained in:
Maximilian Gaul 2021-11-09 08:37:37 +01:00
parent fd886e77eb
commit bfa6c581c3
1 changed files with 54 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

55
src/force.c
View File

@ -20,8 +20,9 @@
* with MD-Bench. If not, see <https://www.gnu.org/licenses/>. * with MD-Bench. If not, see <https://www.gnu.org/licenses/>.
* ======================================================================================= * =======================================================================================
*/ */
#include <stdio.h>
#include <stdlib.h>
#include <cuda_runtime.h> #include <cuda_runtime.h>
#include <likwid-marker.h> #include <likwid-marker.h>
#include <timing.h> #include <timing.h>
@ -55,6 +56,7 @@ double computeForce(
double S = getTimeStamp(); double S = getTimeStamp();
LIKWID_MARKER_START("force"); LIKWID_MARKER_START("force");
#pragma omp parallel for #pragma omp parallel for
for(int i = 0; i < Nlocal; i++) { for(int i = 0; i < Nlocal; i++) {
neighs = &neighbor->neighbors[i * neighbor->maxneighs]; neighs = &neighbor->neighbors[i * neighbor->maxneighs];
@ -70,6 +72,57 @@ double computeForce(
const int type_i = atom->type[i]; const int type_i = atom->type[i];
#endif #endif
/*
atom->x = (MD_FLOAT*) reallocate(atom->x, ALIGNMENT, atom->Nmax * sizeof(MD_FLOAT) * 3, nold * sizeof(MD_FLOAT) * 3);
atom->epsilon = allocate(ALIGNMENT, atom->ntypes * atom->ntypes * sizeof(MD_FLOAT));
atom->sigma6 = allocate(ALIGNMENT, atom->ntypes * atom->ntypes * sizeof(MD_FLOAT));
atom->cutforcesq = allocate(ALIGNMENT, atom->ntypes * atom->ntypes * sizeof(MD_FLOAT));
atom->cutneighsq = allocate(ALIGNMENT, atom->ntypes * atom->ntypes * sizeof(MD_FLOAT));
*/
MD_FLOAT *c_xtmp;
cudaMalloc((void**)&c_xtmp, sizeof(MD_FLOAT));
cudaMemcpy(c_xtmp, &xtmp, sizeof(MD_FLOAT), cudaMemcpyHostToDevice);
MD_FLOAT *c_ytmp;
cudaMalloc((void**)&c_ytmp, sizeof(MD_FLOAT));
cudaMemcpy(c_ytmp, &ytmp, sizeof(MD_FLOAT), cudaMemcpyHostToDevice);
MD_FLOAT *c_ztmp;
cudaMalloc((void**)&c_ztmp, sizeof(MD_FLOAT));
cudaMemcpy(c_ztmp, &ztmp, sizeof(MD_FLOAT), cudaMemcpyHostToDevice);
int *c_atom_ntypes;
cudaMalloc((void**)&c_atom_ntypes, sizeof(int));
cudaMemcpy(c_atom_ntypes, &(atom->ntypes), sizeof(int), cudaMemcpyHostToDevice);
int *c_neighbors;
cudaMalloc((void**)&c_neighbors, sizeof(int) * numneighs);
cudaMemcpy(c_neighbors, neighs, sizeof(int) * numneighs, cudaMemcpyHostToDevice);
MD_FLOAT *c_atom_x;
cudaMalloc((void**)&c_atom_x, sizeof(MD_FLOAT) * atom->Nmax * 3);
cudaMemcpy(c_atom_x, atom->x, sizeof(MD_FLOAT) * atom->Nmax * 3, cudaMemcpyHostToDevice);
MD_FLOAT *c_atom_y;
cudaMalloc((void**)&c_atom_y, sizeof(MD_FLOAT) * atom->Nmax * 3);
cudaMemcpy(c_atom_y, atom->y, sizeof(MD_FLOAT) * atom->Nmax * 3, cudaMemcpyHostToDevice);
MD_FLOAT *c_atom_z;
cudaMalloc((void**)&c_atom_z, sizeof(MD_FLOAT) * atom->Nmax * 3);
cudaMemcpy(c_atom_z, atom->z, sizeof(MD_FLOAT) * atom->Nmax * 3, cudaMemcpyHostToDevice);
MD_FLOAT *c_atom_epsilon;
cudaMalloc((void**)&c_atom_epsilon, sizeof(MD_FLOAT) * atom->ntypes * atom->ntypes);
cudaMemcpy(c_atom_epsilon, atom->epsilon, sizeof(MD_FLOAT) * atom->ntypes * atom->ntypes, cudaMemcpyHostToDevice);
MD_FLOAT *c_sigma6;
cudaMalloc((void**)&c_sigma6, sizeof(MD_FLOAT) * atom->ntypes * atom->ntypes);
cudaMemcpy(c_sigma6, atom->epsilon, sizeof(MD_FLOAT) * atom->ntypes * atom->ntypes, cudaMemcpyHostToDevice);
MD_FLOAT *c_cutforcesq;
cudaMalloc((void**)&c_cutforcesq, sizeof(MD_FLOAT) * atom->ntypes * atom->ntypes);
cudaMemcpy(c_cutforcesq, atom->epsilon, sizeof(MD_FLOAT) * atom->ntypes * atom->ntypes, cudaMemcpyHostToDevice);
for(int k = 0; k < numneighs; k++) { for(int k = 0; k < numneighs; k++) {
int j = neighs[k]; int j = neighs[k];