103 lines
2.8 KiB
C++
103 lines
2.8 KiB
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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/*------------------------------------------------------------------------
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Contributing Authors : Romain Vermorel (LFCR), Laurent Joly (ULyon)
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--------------------------------------------------------------------------*/
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#ifdef COMPUTE_CLASS
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ComputeStyle(stress/mop,ComputeStressMop)
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#else
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#ifndef LMP_COMPUTE_STRESS_MOP_H
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#define LMP_COMPUTE_STRESS_MOP_H
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#include "compute.h"
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namespace LAMMPS_NS {
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class ComputeStressMop : public Compute {
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public:
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ComputeStressMop(class LAMMPS *, int, char **);
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virtual ~ComputeStressMop();
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void init();
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void init_list(int, class NeighList *);
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void compute_vector();
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private:
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void compute_pairs();
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int me,nvalues,dir;
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int *which;
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double *values_local,*values_global;
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double pos,pos1,dt,nktv2p,ftm2v;
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double area;
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class NeighList *list;
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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: Compute stress/mop incompatible with simulation dimension
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Compute stress/mop only works with 3D simulations.
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E: Compute stress/mop incompatible with triclinic simulation box
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Self-explanatory.
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E: Compute stress/mop requires a fixed simulation box
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Compute stress/mop is not compatible with any change of volume or shape
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or boundary conditions of the simulation box.
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E: No pair style is defined for compute stress/mop
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Self-explanatory. Compute stress/mop requires the definition of a pair style.
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E: Pair style does not support compute stress/mop
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The pair style does not have a single() function, so it can
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not be invoked by compute stress/mop.
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W: compute stress/mop does not account for bond potentials
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W: compute stress/mop does not account for angle potentials
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W: compute stress/mop does not account for dihedral potentials
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W: compute stress/mop does not account for improper potentials
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W: compute stress/mop does not account for kspace contributions
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Compute stress/mop only accounts for pairwise additive interactions for
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the computation of local stress tensor components.
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*/
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