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replace slow pow(x,2.0) with square(x) and cache repeatedly used pow() calls

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Axel Kohlmeyer
2025-04-18 00:36:24 -04:00
parent 71da769b11
commit 0895b77a93
2 changed files with 919 additions and 969 deletions
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1768
src/EXTRA-PAIR/pair_lj_improved_cut.cpp
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src/EXTRA-PAIR/pair_lj_improved_cut.h
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@ -1,60 +1,60 @@
/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
LAMMPS development team: developers@lammps.org
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
// clang-format off
PairStyle(lj/improved/cut,PairLJImprovedCut);
// clang-format on
#else
#ifndef LMP_PAIR_LJ_IMPROVED_CUT_H
#define LMP_PAIR_LJ_IMPROVED_CUT_H
#include "pair.h"
namespace LAMMPS_NS {
class PairLJImprovedCut : public Pair {
public:
PairLJImprovedCut(class LAMMPS *);
virtual ~PairLJImprovedCut() override;
void compute(int, int) override;
void settings(int, char **) override;
void coeff(int, char **) override;
void init_style() override;
double init_one(int, int) override;
void write_restart(FILE *) override;
void read_restart(FILE *) override;
void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *) override;
void write_data(FILE *) override;
void write_data_all(FILE *) override;
double single(int, int, int, int, double, double, double, double &) override;
void *extract(const char *, int &) override;
void compute_inner() override;
void compute_middle() override;
void compute_outer(int, int) override;
protected:
double cut_global;
double **cut;
double **alpha,**beta,**gamma,**rm,**epsilon;
double **offset;
double *cut_respa;
virtual void allocate();
};
} // namespace LAMMPS_NS
#endif
#endif
/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
LAMMPS development team: developers@lammps.org
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
// clang-format off
PairStyle(lj/improved/cut,PairLJImprovedCut);
// clang-format on
#else
#ifndef LMP_PAIR_LJ_IMPROVED_CUT_H
#define LMP_PAIR_LJ_IMPROVED_CUT_H
#include "pair.h"
namespace LAMMPS_NS {
class PairLJImprovedCut : public Pair {
public:
PairLJImprovedCut(class LAMMPS *);
virtual ~PairLJImprovedCut() override;
void compute(int, int) override;
void settings(int, char **) override;
void coeff(int, char **) override;
void init_style() override;
double init_one(int, int) override;
void write_restart(FILE *) override;
void read_restart(FILE *) override;
void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *) override;
void write_data(FILE *) override;
void write_data_all(FILE *) override;
double single(int, int, int, int, double, double, double, double &) override;
void *extract(const char *, int &) override;
void compute_inner() override;
void compute_middle() override;
void compute_outer(int, int) override;
protected:
double cut_global;
double **cut;
double **alpha,**beta,**gamma,**rm,**epsilon;
double **offset;
double *cut_respa;
virtual void allocate();
};
} // namespace LAMMPS_NS
#endif
#endif