/usr/include/liggghts/compute_pressure.h is in libliggghts-dev 3.0.3+repack-2.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 | /* ----------------------------------------------------------------------
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(pressure,ComputePressure)
#else
#ifndef LMP_COMPUTE_PRESSURE_H
#define LMP_COMPUTE_PRESSURE_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputePressure : public Compute {
public:
ComputePressure(class LAMMPS *, int, char **);
virtual ~ComputePressure();
void init();
double compute_scalar();
void compute_vector();
void reset_extra_compute_fix(const char *);
protected:
double boltz,nktv2p,inv_volume;
int nvirial,dimension;
double **vptr;
double *kspace_virial;
Compute *temperature;
char *id_temp;
double virial[6];
int keflag,pairflag,bondflag,angleflag,dihedralflag,improperflag;
int fixflag,kspaceflag;
void virial_compute(int, int);
};
}
#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: Compute pressure must use group all
Virial contributions computed by potentials (pair, bond, etc) are
computed on all atoms.
E: Could not find compute pressure temperature ID
The compute ID for calculating temperature does not exist.
E: Compute pressure temperature ID does not compute temperature
The compute ID assigned to a pressure computation must compute
temperature.
E: Virial was not tallied on needed timestep
You are using a thermo keyword that requires potentials to
have tallied the virial, but they didn't on this timestep. See the
variable doc page for ideas on how to make this work.
*/
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