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Adjust file structure for CUDA

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti
2022-08-12 18:12:29 +02:00
parent 939197a785
commit 90609a2b5f
9 changed files with 92 additions and 98 deletions
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lammps/cuda/atom.cu
-59
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@@ -1,59 +0,0 @@
/*
* =======================================================================================
*
* Author: Jan Eitzinger (je), jan.eitzinger@fau.de
* Copyright (c) 2020 RRZE, University Erlangen-Nuremberg
*
* This file is part of MD-Bench.
*
* MD-Bench is free software: you can redistribute it and/or modify it
* under the terms of the GNU Lesser General Public License as published
* by the Free Software Foundation, either version 3 of the License, or
* (at your option) any later version.
*
* MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY
* WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A
* PARTICULAR PURPOSE. See the GNU Lesser General Public License for more
* details.
*
* You should have received a copy of the GNU Lesser General Public License along
* with MD-Bench. If not, see <https://www.gnu.org/licenses/>.
* =======================================================================================
*/
extern "C" {
#include <stdio.h>
#include <cuda_runtime.h>
//---
#include <allocate.h>
#include <atom.h>
#include <cuda_atom.h>
#include <neighbor.h>
void initCuda(Atom *atom, Neighbor *neighbor) {
DeviceAtom *d_atom = &(atom->d_atom);
DeviceNeighbor *d_neighbor = &(neighbor->d_neighbor);
d_atom->epsilon = (MD_FLOAT *) allocateGPU(sizeof(MD_FLOAT) * atom->ntypes * atom->ntypes);
d_atom->sigma6 = (MD_FLOAT *) allocateGPU(sizeof(MD_FLOAT) * atom->ntypes * atom->ntypes);
d_atom->cutforcesq = (MD_FLOAT *) allocateGPU(sizeof(MD_FLOAT) * atom->ntypes * atom->ntypes);
d_neighbor->neighbors = (int *) allocateGPU(sizeof(int) * atom->Nmax * neighbor->maxneighs);
d_neighbor->numneigh = (int *) allocateGPU(sizeof(int) * atom->Nmax);
memcpyToGPU(d_atom->x, atom->x, sizeof(MD_FLOAT) * atom->Nmax * 3);
memcpyToGPU(d_atom->vx, atom->vx, sizeof(MD_FLOAT) * atom->Nmax * 3);
memcpyToGPU(d_atom->sigma6, atom->sigma6, sizeof(MD_FLOAT) * atom->ntypes * atom->ntypes);
memcpyToGPU(d_atom->epsilon, atom->epsilon, sizeof(MD_FLOAT) * atom->ntypes * atom->ntypes);
memcpyToGPU(d_atom->cutforcesq, atom->cutforcesq, sizeof(MD_FLOAT) * atom->ntypes * atom->ntypes);
memcpyToGPU(d_atom->type, atom->type, sizeof(int) * atom->Nmax);
}
void cuda_assert(const char *label, cudaError_t err) {
if (err != cudaSuccess) {
printf("[CUDA Error]: %s: %s\r\n", label, cudaGetErrorString(err));
exit(-1);
}
}
}
lammps/cuda/force.cu
+1 -1
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@@ -35,8 +35,8 @@ extern "C" {
#include <allocate.h>
#include <atom.h>
#include <cuda_atom.h>
#include <allocate.h>
#include <device.h>
#include <neighbor.h>
#include <parameter.h>
#include <timing.h>
lammps/cuda/neighbor.cu
+1 -1
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@@ -31,7 +31,7 @@
extern "C" {
#include <atom.h>
#include <cuda_atom.h>
#include <device.h>
#include <parameter.h>
#include <neighbor.h>
#include <util.h>
lammps/cuda/pbc.cu
+1 -1
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@@ -28,7 +28,7 @@ extern "C" {
#include <allocate.h>
#include <atom.h>
#include <cuda_atom.h>
#include <device.h>
#include <pbc.h>
#include <util.h>