1 /* -*- c++ -*- ----------------------------------------------------------
2    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
3    https://www.lammps.org/, Sandia National Laboratories
4    Steve Plimpton, sjplimp@sandia.gov
5 
6    Copyright (2003) Sandia Corporation.  Under the terms of Contract
7    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
8    certain rights in this software.  This software is distributed under
9    the GNU General Public License.
10 
11    See the README file in the top-level LAMMPS directory.
12 ------------------------------------------------------------------------- */
13 
14 #ifdef COMPUTE_CLASS
15 // clang-format off
16 ComputeStyle(pe,ComputePE);
17 // clang-format on
18 #else
19 
20 #ifndef LMP_COMPUTE_PE_H
21 #define LMP_COMPUTE_PE_H
22 
23 #include "compute.h"
24 
25 namespace LAMMPS_NS {
26 
27 class ComputePE : public Compute {
28  public:
29   ComputePE(class LAMMPS *, int, char **);
~ComputePE()30   ~ComputePE() {}
init()31   void init() {}
32   double compute_scalar();
33 
34  private:
35   int pairflag, bondflag, angleflag, dihedralflag, improperflag, kspaceflag, fixflag;
36 };
37 
38 }    // namespace LAMMPS_NS
39 
40 #endif
41 #endif
42 
43 /* ERROR/WARNING messages:
44 
45 E: Illegal ... command
46 
47 Self-explanatory.  Check the input script syntax and compare to the
48 documentation for the command.  You can use -echo screen as a
49 command-line option when running LAMMPS to see the offending line.
50 
51 E: Compute pe must use group all
52 
53 Energies computed by potentials (pair, bond, etc) are computed on all
54 atoms.
55 
56 E: Energy was not tallied on needed timestep
57 
58 You are using a thermo keyword that requires potentials to
59 have tallied energy, but they didn't on this timestep.  See the
60 variable doc page for ideas on how to make this work.
61 
62 */
63