112 lines
4.5 KiB
C
112 lines
4.5 KiB
C
/*
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* Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg.
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* All rights reserved. This file is part of MD-Bench.
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* Use of this source code is governed by a LGPL-3.0
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* license that can be found in the LICENSE file.
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*/
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#include <stdbool.h>
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//---
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#include <atom.h>
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#include <parameter.h>
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#include <util.h>
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#include <timers.h>
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#include <timing.h>
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#include <simd.h>
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/*
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void cpuInitialIntegrate(Parameter *param, Atom *atom) {
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DEBUG_MESSAGE("cpuInitialIntegrate start\n");
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for(int ci = 0; ci < atom->Nclusters_local; ci++) {
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int ci_vec_base = CI_VECTOR_BASE_INDEX(ci);
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MD_FLOAT *ci_x = &atom->cl_x[ci_vec_base];
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MD_FLOAT *ci_v = &atom->cl_v[ci_vec_base];
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MD_FLOAT *ci_f = &atom->cl_f[ci_vec_base];
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for(int cii = 0; cii < atom->iclusters[ci].natoms; cii++) {
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ci_v[CL_X_OFFSET + cii] += param->dtforce * ci_f[CL_X_OFFSET + cii];
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ci_v[CL_Y_OFFSET + cii] += param->dtforce * ci_f[CL_Y_OFFSET + cii];
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ci_v[CL_Z_OFFSET + cii] += param->dtforce * ci_f[CL_Z_OFFSET + cii];
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ci_x[CL_X_OFFSET + cii] += param->dt * ci_v[CL_X_OFFSET + cii];
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ci_x[CL_Y_OFFSET + cii] += param->dt * ci_v[CL_Y_OFFSET + cii];
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ci_x[CL_Z_OFFSET + cii] += param->dt * ci_v[CL_Z_OFFSET + cii];
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}
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}
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DEBUG_MESSAGE("cpuInitialIntegrate end\n");
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}
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void cpuFinalIntegrate(Parameter *param, Atom *atom) {
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DEBUG_MESSAGE("cpuFinalIntegrate start\n");
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for(int ci = 0; ci < atom->Nclusters_local; ci++) {
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int ci_vec_base = CI_VECTOR_BASE_INDEX(ci);
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MD_FLOAT *ci_v = &atom->cl_v[ci_vec_base];
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MD_FLOAT *ci_f = &atom->cl_f[ci_vec_base];
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for(int cii = 0; cii < atom->iclusters[ci].natoms; cii++) {
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ci_v[CL_X_OFFSET + cii] += param->dtforce * ci_f[CL_X_OFFSET + cii];
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ci_v[CL_Y_OFFSET + cii] += param->dtforce * ci_f[CL_Y_OFFSET + cii];
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ci_v[CL_Z_OFFSET + cii] += param->dtforce * ci_f[CL_Z_OFFSET + cii];
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}
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}
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DEBUG_MESSAGE("cpuFinalIntegrate end\n");
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}
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*/
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void cpuInitialIntegrate(Parameter *param, Atom *atom) {
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DEBUG_MESSAGE("cpuInitialIntegrate start\n");
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for(int ci = 0; ci < atom->Nclusters_local; ci+=2) {
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int ci_vec_base = CI_VECTOR_BASE_INDEX(ci);
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MD_FLOAT *ci_x = &atom->cl_x[ci_vec_base];
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MD_FLOAT *ci_v = &atom->cl_v[ci_vec_base];
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MD_FLOAT *ci_f = &atom->cl_f[ci_vec_base];
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MD_SIMD_FLOAT dtforce = simd_broadcast(param->dtforce);
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MD_SIMD_FLOAT dt = simd_broadcast(param->dt);
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MD_SIMD_FLOAT vx_vector = simd_fma(simd_load(&ci_f[CL_X_OFFSET]), dtforce, simd_load(&ci_v[CL_X_OFFSET]));
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MD_SIMD_FLOAT vy_vector = simd_fma(simd_load(&ci_f[CL_Y_OFFSET]), dtforce, simd_load(&ci_v[CL_Y_OFFSET]));
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MD_SIMD_FLOAT vz_vector = simd_fma(simd_load(&ci_f[CL_Z_OFFSET]), dtforce, simd_load(&ci_v[CL_Z_OFFSET]));
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MD_SIMD_FLOAT x_vector = simd_fma(vx_vector, dt, simd_load(&ci_x[CL_X_OFFSET]));
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MD_SIMD_FLOAT y_vector = simd_fma(vy_vector, dt, simd_load(&ci_x[CL_Y_OFFSET]));
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MD_SIMD_FLOAT z_vector = simd_fma(vz_vector, dt, simd_load(&ci_x[CL_Z_OFFSET]));
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simd_store(&ci_v[CL_X_OFFSET], vx_vector);
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simd_store(&ci_v[CL_Y_OFFSET], vy_vector);
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simd_store(&ci_v[CL_Z_OFFSET], vz_vector);
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simd_store(&ci_x[CL_X_OFFSET], x_vector);
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simd_store(&ci_x[CL_Y_OFFSET], y_vector);
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simd_store(&ci_x[CL_Z_OFFSET], z_vector);
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}
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DEBUG_MESSAGE("cpuInitialIntegrate end\n");
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}
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void cpuFinalIntegrate(Parameter *param, Atom *atom) {
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DEBUG_MESSAGE("cpuFinalIntegrate start\n");
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for(int ci = 0; ci < atom->Nclusters_local; ci+=2) {
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int ci_vec_base = CI_VECTOR_BASE_INDEX(ci);
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MD_FLOAT *ci_v = &atom->cl_v[ci_vec_base];
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MD_FLOAT *ci_f = &atom->cl_f[ci_vec_base];
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MD_SIMD_FLOAT dtforce = simd_broadcast(param->dtforce);
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MD_SIMD_FLOAT vx_vector = simd_fma(simd_load(&ci_f[CL_X_OFFSET]), dtforce, simd_load(&ci_v[CL_X_OFFSET]));
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MD_SIMD_FLOAT vy_vector = simd_fma(simd_load(&ci_f[CL_Y_OFFSET]), dtforce, simd_load(&ci_v[CL_Y_OFFSET]));
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MD_SIMD_FLOAT vz_vector = simd_fma(simd_load(&ci_f[CL_Z_OFFSET]), dtforce, simd_load(&ci_v[CL_Z_OFFSET]));
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simd_store(&ci_v[CL_X_OFFSET], vx_vector);
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simd_store(&ci_v[CL_Y_OFFSET], vy_vector);
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simd_store(&ci_v[CL_Z_OFFSET], vz_vector);
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}
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DEBUG_MESSAGE("cpuFinalIntegrate end\n");
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}
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#ifdef CUDA_TARGET
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void cudaInitialIntegrate(Parameter*, Atom*);
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void cudaFinalIntegrate(Parameter*, Atom*);
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#endif
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