/* * ======================================================================================= * * 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 . * ======================================================================================= */ extern "C" { #include #include //--- #include #include #include #include void initCuda(Atom *atom, Neighbor *neighbor, Atom *c_atom, Neighbor *c_neighbor) { c_atom->Natoms = atom->Natoms; c_atom->Nlocal = atom->Nlocal; c_atom->Nghost = atom->Nghost; c_atom->Nmax = atom->Nmax; c_atom->ntypes = atom->ntypes; c_atom->border_map = NULL; const int Nlocal = atom->Nlocal; checkCUDAError( "c_atom->x malloc", cudaMalloc((void**)&(c_atom->x), sizeof(MD_FLOAT) * atom->Nmax * 3) ); checkCUDAError( "c_atom->x memcpy", cudaMemcpy(c_atom->x, atom->x, sizeof(MD_FLOAT) * atom->Nmax * 3, cudaMemcpyHostToDevice) ); checkCUDAError( "c_atom->fx malloc", cudaMalloc((void**)&(c_atom->fx), sizeof(MD_FLOAT) * Nlocal * 3) ); checkCUDAError( "c_atom->vx malloc", cudaMalloc((void**)&(c_atom->vx), sizeof(MD_FLOAT) * Nlocal * 3) ); checkCUDAError( "c_atom->vx memcpy", cudaMemcpy(c_atom->vx, atom->vx, sizeof(MD_FLOAT) * Nlocal * 3, cudaMemcpyHostToDevice) ); checkCUDAError( "c_atom->type malloc", cudaMalloc((void**)&(c_atom->type), sizeof(int) * atom->Nmax) ); checkCUDAError( "c_atom->epsilon malloc", cudaMalloc((void**)&(c_atom->epsilon), sizeof(MD_FLOAT) * atom->ntypes * atom->ntypes) ); checkCUDAError( "c_atom->sigma6 malloc", cudaMalloc((void**)&(c_atom->sigma6), sizeof(MD_FLOAT) * atom->ntypes * atom->ntypes) ); checkCUDAError( "c_atom->cutforcesq malloc", cudaMalloc((void**)&(c_atom->cutforcesq), sizeof(MD_FLOAT) * atom->ntypes * atom->ntypes) ); checkCUDAError( "c_neighbor->neighbors malloc", cudaMalloc((void**)&c_neighbor->neighbors, sizeof(int) * Nlocal * neighbor->maxneighs) ); checkCUDAError( "c_neighbor->numneigh malloc", cudaMalloc((void**)&c_neighbor->numneigh, sizeof(int) * Nlocal) ); checkCUDAError( "c_atom->type memcpy", cudaMemcpy(c_atom->type, atom->type, sizeof(int) * atom->Nmax, cudaMemcpyHostToDevice) ); checkCUDAError( "c_atom->sigma6 memcpy", cudaMemcpy(c_atom->sigma6, atom->sigma6, sizeof(MD_FLOAT) * atom->ntypes * atom->ntypes, cudaMemcpyHostToDevice) ); checkCUDAError( "c_atom->epsilon memcpy", cudaMemcpy(c_atom->epsilon, atom->epsilon, sizeof(MD_FLOAT) * atom->ntypes * atom->ntypes, cudaMemcpyHostToDevice) ); checkCUDAError( "c_atom->cutforcesq memcpy", cudaMemcpy(c_atom->cutforcesq, atom->cutforcesq, sizeof(MD_FLOAT) * atom->ntypes * atom->ntypes, cudaMemcpyHostToDevice) ); } void checkCUDAError(const char *msg, cudaError_t err) { if (err != cudaSuccess) { //print a human readable error message printf("[CUDA ERROR %s]: %s\r\n", msg, cudaGetErrorString(err)); exit(-1); } } }