57 lines
2.0 KiB
C
57 lines
2.0 KiB
C
|
/*
|
||
|
|
* Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg.
|
||
|
|
* All rights reserved. This file is part of MD-Bench.
|
||
|
|
* Use of this source code is governed by a LGPL-3.0
|
||
|
|
* license that can be found in the LICENSE file.
|
||
|
|
*/
|
||
|
|
#include <stdbool.h>
|
||
|
|
//---
|
||
|
|
#include <atom.h>
|
||
|
|
#include <parameter.h>
|
||
|
|
#include <util.h>
|
||
|
|
|
||
|
|
void cpuInitialIntegrate(Parameter *param, Atom *atom) {
|
||
|
|
DEBUG_MESSAGE("cpuInitialIntegrate start\n");
|
||
|
|
|
||
|
|
for(int ci = 0; ci < atom->Nclusters_local; ci++) {
|
||
|
|
int ci_vec_base = CI_VECTOR_BASE_INDEX(ci);
|
||
|
|
MD_FLOAT *ci_x = &atom->cl_x[ci_vec_base];
|
||
|
|
MD_FLOAT *ci_v = &atom->cl_v[ci_vec_base];
|
||
|
|
MD_FLOAT *ci_f = &atom->cl_f[ci_vec_base];
|
||
|
|
|
||
|
|
for(int cii = 0; cii < atom->iclusters[ci].natoms; cii++) {
|
||
|
|
ci_v[CL_X_OFFSET + cii] += param->dtforce * ci_f[CL_X_OFFSET + cii];
|
||
|
|
ci_v[CL_Y_OFFSET + cii] += param->dtforce * ci_f[CL_Y_OFFSET + cii];
|
||
|
|
ci_v[CL_Z_OFFSET + cii] += param->dtforce * ci_f[CL_Z_OFFSET + cii];
|
||
|
|
ci_x[CL_X_OFFSET + cii] += param->dt * ci_v[CL_X_OFFSET + cii];
|
||
|
|
ci_x[CL_Y_OFFSET + cii] += param->dt * ci_v[CL_Y_OFFSET + cii];
|
||
|
|
ci_x[CL_Z_OFFSET + cii] += param->dt * ci_v[CL_Z_OFFSET + cii];
|
||
|
|
}
|
||
|
|
}
|
||
|
|
|
||
|
|
DEBUG_MESSAGE("cpuInitialIntegrate end\n");
|
||
|
|
}
|
||
|
|
|
||
|
|
void cpuFinalIntegrate(Parameter *param, Atom *atom) {
|
||
|
|
DEBUG_MESSAGE("cpuFinalIntegrate start\n");
|
||
|
|
|
||
|
|
for(int ci = 0; ci < atom->Nclusters_local; ci++) {
|
||
|
|
int ci_vec_base = CI_VECTOR_BASE_INDEX(ci);
|
||
|
|
MD_FLOAT *ci_v = &atom->cl_v[ci_vec_base];
|
||
|
|
MD_FLOAT *ci_f = &atom->cl_f[ci_vec_base];
|
||
|
|
|
||
|
|
for(int cii = 0; cii < atom->iclusters[ci].natoms; cii++) {
|
||
|
|
ci_v[CL_X_OFFSET + cii] += param->dtforce * ci_f[CL_X_OFFSET + cii];
|
||
|
|
ci_v[CL_Y_OFFSET + cii] += param->dtforce * ci_f[CL_Y_OFFSET + cii];
|
||
|
|
ci_v[CL_Z_OFFSET + cii] += param->dtforce * ci_f[CL_Z_OFFSET + cii];
|
||
|
|
}
|
||
|
|
}
|
||
|
|
|
||
|
|
DEBUG_MESSAGE("cpuFinalIntegrate end\n");
|
||
|
|
}
|
||
|
|
|
||
|
|
#ifdef CUDA_TARGET
|
||
|
|
void cudaInitialIntegrate(Parameter*, Atom*);
|
||
|
|
void cudaFinalIntegrate(Parameter*, Atom*);
|
||
|
|
#endif
|