62 lines
1.7 KiB
C++
62 lines
1.7 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef COMPUTE_CLASS
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// clang-format off
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ComputeStyle(pe,ComputePE);
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// clang-format on
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#else
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#ifndef LMP_COMPUTE_PE_H
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#define LMP_COMPUTE_PE_H
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#include "compute.h"
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namespace LAMMPS_NS {
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class ComputePE : public Compute {
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public:
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ComputePE(class LAMMPS *, int, char **);
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void init() override {}
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double compute_scalar() override;
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private:
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int pairflag, bondflag, angleflag, dihedralflag, improperflag, kspaceflag, fixflag;
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};
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} // namespace LAMMPS_NS
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#endif
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#endif
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/* ERROR/WARNING messages:
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E: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Compute pe must use group all
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Energies computed by potentials (pair, bond, etc) are computed on all
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atoms.
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E: Energy was not tallied on needed timestep
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You are using a thermo keyword that requires potentials to
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have tallied energy, but they didn't on this timestep. See the
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variable doc page for ideas on how to make this work.
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*/
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