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compute_pe_tally.h
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Mon, Jun 24, 07:49

compute_pe_tally.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
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 COMPUTE_CLASS
ComputeStyle(pe/tally,ComputePETally)
#else
#ifndef LMP_COMPUTE_PETALLY_H
#define LMP_COMPUTE_PETALLY_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputePETally : public Compute {
public:
ComputePETally(class LAMMPS *, int, char **);
virtual ~ComputePETally();
void init();
double compute_scalar();
void compute_peratom();
int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *);
double memory_usage();
void pair_setup_callback(int, int);
void pair_tally_callback(int, int, int, int,
double, double, double,
double, double, double);
private:
bigint did_setup;
int nmax,igroup2,groupbit2;
double **eatom;
double etotal[2];
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
*/

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