99 lines
2.7 KiB
C++
99 lines
2.7 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(pressure,ComputePressure);
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// clang-format on
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#else
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#ifndef LMP_COMPUTE_PRESSURE_H
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#define LMP_COMPUTE_PRESSURE_H
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#include "compute.h"
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namespace LAMMPS_NS {
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class ComputePressure : public Compute {
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public:
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ComputePressure(class LAMMPS *, int, char **);
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virtual ~ComputePressure();
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virtual void init();
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virtual double compute_scalar();
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virtual void compute_vector();
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void reset_extra_compute_fix(const char *);
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protected:
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double boltz, nktv2p, inv_volume;
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int nvirial, dimension;
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double **vptr;
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double *kspace_virial;
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Compute *temperature;
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char *id_temp;
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double virial[6]; // ordering: xx,yy,zz,xy,xz,yz
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int pairhybridflag;
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class Pair *pairhybrid;
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int keflag, pairflag, bondflag, angleflag, dihedralflag, improperflag;
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int fixflag, kspaceflag;
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void virial_compute(int, int);
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private:
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char *pstyle;
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int nsub;
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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 pressure must use group all
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Virial contributions computed by potentials (pair, bond, etc) are
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computed on all atoms.
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E: Could not find compute pressure temperature ID
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The compute ID for calculating temperature does not exist.
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E: Compute pressure temperature ID does not compute temperature
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The compute ID assigned to a pressure computation must compute
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temperature.
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E: Compute pressure requires temperature ID to include kinetic energy
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The keflag cannot be used unless a temperature compute is provided.
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E: Virial 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 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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E: Must use 'kspace_modify pressure/scalar no' for tensor components with kspace_style msm
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Otherwise MSM will compute only a scalar pressure. See the kspace_modify
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command for details on this setting.
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*/
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