/usr/include/liggghts/compute_msd.h is in libliggghts-dev 3.0.3+repack-2.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 | /* ----------------------------------------------------------------------
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(msd,ComputeMSD)
#else
#ifndef LMP_COMPUTE_MSD_H
#define LMP_COMPUTE_MSD_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputeMSD : public Compute {
public:
ComputeMSD(class LAMMPS *, int, char **);
virtual ~ComputeMSD();
void init();
virtual void compute_vector();
protected:
int comflag;
bigint nmsd;
double masstotal;
char *id_fix;
class FixStore *fix;
};
}
#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.
E: Could not find compute msd fix ID
Self-explanatory.
*/
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