1 /* ----------------------------------------------------------------------
2     This is the
3 
4     ██╗     ██╗ ██████╗  ██████╗  ██████╗ ██╗  ██╗████████╗███████╗
5     ██║     ██║██╔════╝ ██╔════╝ ██╔════╝ ██║  ██║╚══██╔══╝██╔════╝
6     ██║     ██║██║  ███╗██║  ███╗██║  ███╗███████║   ██║   ███████╗
7     ██║     ██║██║   ██║██║   ██║██║   ██║██╔══██║   ██║   ╚════██║
8     ███████╗██║╚██████╔╝╚██████╔╝╚██████╔╝██║  ██║   ██║   ███████║
9     ╚══════╝╚═╝ ╚═════╝  ╚═════╝  ╚═════╝ ╚═╝  ╚═╝   ╚═╝   ╚══════╝®
10 
11     DEM simulation engine, released by
12     DCS Computing Gmbh, Linz, Austria
13     http://www.dcs-computing.com, office@dcs-computing.com
14 
15     LIGGGHTS® is part of CFDEM®project:
16     http://www.liggghts.com | http://www.cfdem.com
17 
18     Core developer and main author:
19     Christoph Kloss, christoph.kloss@dcs-computing.com
20 
21     LIGGGHTS® is open-source, distributed under the terms of the GNU Public
22     License, version 2 or later. It is distributed in the hope that it will
23     be useful, but WITHOUT ANY WARRANTY; without even the implied warranty
24     of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. You should have
25     received a copy of the GNU General Public License along with LIGGGHTS®.
26     If not, see http://www.gnu.org/licenses . See also top-level README
27     and LICENSE files.
28 
29     LIGGGHTS® and CFDEM® are registered trade marks of DCS Computing GmbH,
30     the producer of the LIGGGHTS® software and the CFDEM®coupling software
31     See http://www.cfdem.com/terms-trademark-policy for details.
32 
33 -------------------------------------------------------------------------
34     Contributing author and copyright for this file:
35     This file is from LAMMPS
36     LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
37     http://lammps.sandia.gov, Sandia National Laboratories
38     Steve Plimpton, sjplimp@sandia.gov
39 
40     Copyright (2003) Sandia Corporation.  Under the terms of Contract
41     DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
42     certain rights in this software.  This software is distributed under
43     the GNU General Public License.
44 ------------------------------------------------------------------------- */
45 
46 #ifdef COMPUTE_CLASS
47 
48 ComputeStyle(pe,ComputePE)
49 
50 #else
51 
52 #ifndef LMP_COMPUTE_PE_H
53 #define LMP_COMPUTE_PE_H
54 
55 #include "compute.h"
56 
57 namespace LAMMPS_NS {
58 
59 class ComputePE : public Compute {
60  public:
61   ComputePE(class LAMMPS *, int &iarg, int, char **);
62   ~ComputePE() {}
63   void init() {}
64   double compute_scalar();
65 
66  private:
67   int pairflag,bondflag,angleflag,dihedralflag,improperflag,kspaceflag;
68 };
69 
70 }
71 
72 #endif
73 #endif
74 
75 /* ERROR/WARNING messages:
76 
77 E: Illegal ... command
78 
79 Self-explanatory.  Check the input script syntax and compare to the
80 documentation for the command.  You can use -echo screen as a
81 command-line option when running LAMMPS to see the offending line.
82 
83 E: Compute pe must use group all
84 
85 Energies computed by potentials (pair, bond, etc) are computed on all
86 atoms.
87 
88 E: Energy was not tallied on needed timestep
89 
90 You are using a thermo keyword that requires potentials to
91 have tallied energy, but they didn't on this timestep.  See the
92 variable doc page for ideas on how to make this work.
93 
94 */
95