60 lines
2.6 KiB
Plaintext
60 lines
2.6 KiB
Plaintext
/*
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* =======================================================================================
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*
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* Author: Jan Eitzinger (je), jan.eitzinger@fau.de
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* Copyright (c) 2020 RRZE, University Erlangen-Nuremberg
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*
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* This file is part of MD-Bench.
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*
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* MD-Bench is free software: you can redistribute it and/or modify it
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* under the terms of the GNU Lesser General Public License as published
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* by the Free Software Foundation, either version 3 of the License, or
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* (at your option) any later version.
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*
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* MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY
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* WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A
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* PARTICULAR PURPOSE. See the GNU Lesser General Public License for more
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* details.
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*
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* You should have received a copy of the GNU Lesser General Public License along
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* with MD-Bench. If not, see <https://www.gnu.org/licenses/>.
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* =======================================================================================
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*/
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extern "C" {
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#include <stdio.h>
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#include <cuda_runtime.h>
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//---
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#include <allocate.h>
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#include <atom.h>
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#include <cuda_atom.h>
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#include <neighbor.h>
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void initCuda(Atom *atom, Neighbor *neighbor) {
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DeviceAtom *d_atom = &(atom->d_atom);
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DeviceNeighbor *d_neighbor = &(neighbor->d_neighbor);
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d_atom->epsilon = (MD_FLOAT *) allocateGPU(sizeof(MD_FLOAT) * atom->ntypes * atom->ntypes);
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d_atom->sigma6 = (MD_FLOAT *) allocateGPU(sizeof(MD_FLOAT) * atom->ntypes * atom->ntypes);
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d_atom->cutforcesq = (MD_FLOAT *) allocateGPU(sizeof(MD_FLOAT) * atom->ntypes * atom->ntypes);
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d_neighbor->neighbors = (int *) allocateGPU(sizeof(int) * atom->Nmax * neighbor->maxneighs);
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d_neighbor->numneigh = (int *) allocateGPU(sizeof(int) * atom->Nmax);
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memcpyToGPU(d_atom->x, atom->x, sizeof(MD_FLOAT) * atom->Nmax * 3);
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memcpyToGPU(d_atom->vx, atom->vx, sizeof(MD_FLOAT) * atom->Nmax * 3);
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memcpyToGPU(d_atom->sigma6, atom->sigma6, sizeof(MD_FLOAT) * atom->ntypes * atom->ntypes);
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memcpyToGPU(d_atom->epsilon, atom->epsilon, sizeof(MD_FLOAT) * atom->ntypes * atom->ntypes);
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memcpyToGPU(d_atom->cutforcesq, atom->cutforcesq, sizeof(MD_FLOAT) * atom->ntypes * atom->ntypes);
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memcpyToGPU(d_atom->type, atom->type, sizeof(int) * atom->Nmax);
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}
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void cuda_assert(const char *label, cudaError_t err) {
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if (err != cudaSuccess) {
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printf("[CUDA Error]: %s: %s\r\n", label, cudaGetErrorString(err));
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exit(-1);
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}
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}
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}
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