75 lines
2.0 KiB
C++
75 lines
2.0 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, 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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ComputeStyle(centroid/stress/atom,ComputeCentroidStressAtom)
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#else
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#ifndef LMP_COMPUTE_CENTROID_STRESS_ATOM_H
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#define LMP_COMPUTE_CENTROID_STRESS_ATOM_H
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#include "compute.h"
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namespace LAMMPS_NS {
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class ComputeCentroidStressAtom : public Compute {
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public:
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ComputeCentroidStressAtom(class LAMMPS *, int, char **);
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~ComputeCentroidStressAtom();
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void init();
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void compute_peratom();
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int pack_reverse_comm(int, int, double *);
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void unpack_reverse_comm(int, int *, double *);
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double memory_usage();
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private:
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int keflag,pairflag,bondflag,angleflag,dihedralflag,improperflag;
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int kspaceflag,fixflag,biasflag;
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Compute *temperature;
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char *id_temp;
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int nmax;
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double **stress;
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};
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}
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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: Could not find compute centroid/stress/atom temperature ID
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Self-explanatory.
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E: Compute centroid/stress/atom temperature ID does not compute temperature
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The specified compute must compute temperature.
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E: Per-atom virial was not tallied on needed timestep
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You are using a thermo keyword that requires potentials to have
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tallied the virial, 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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