forked from lijiext/lammps
142 lines
4.3 KiB
C++
142 lines
4.3 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 INTEGRATE_CLASS
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IntegrateStyle(respa,Respa)
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#else
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#ifndef LMP_RESPA_H
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#define LMP_RESPA_H
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#include "integrate.h"
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namespace LAMMPS_NS {
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class Respa : public Integrate {
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public:
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// public so Fixes, Pairs, Neighbor can see them
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int nlevels; // number of rRESPA levels
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// 0 = innermost level, nlevels-1 = outermost level
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double *step; // timestep at each level
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int *loop; // sub-cycling factor at each level
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double cutoff[4]; // cutoff[0] and cutoff[1] = between inner and middle
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// cutoff[2] and cutoff[3] = between middle and outer
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// if no middle then 0,1 = 2,3
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int level_bond,level_angle,level_dihedral; // level to compute forces at
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int level_improper,level_pair,level_kspace;
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int level_inner,level_middle,level_outer;
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int nhybrid_styles; // number of hybrid pair styles
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int *hybrid_level; // level to compute pair hybrid sub-style at
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int *hybrid_compute; // selects whether to compute sub-style forces
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int tally_global; // 1 if pair style should tally global accumulators
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int pair_compute; // 1 if pair force need to be computed
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Respa(class LAMMPS *, int, char **);
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virtual ~Respa();
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virtual void init();
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virtual void setup(int);
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virtual void setup_minimal(int);
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virtual void run(int);
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virtual void cleanup();
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virtual void reset_dt();
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void copy_f_flevel(int);
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void copy_flevel_f(int);
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protected:
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int triclinic; // 0 if domain is orthog, 1 if triclinic
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int torqueflag,extraflag;
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int *newton; // newton flag at each level
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class FixRespa *fix_respa; // Fix to store the force level array
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virtual void recurse(int);
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void force_clear(int);
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void sum_flevel_f();
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void set_compute_flags(int ilevel);
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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: Respa levels must be >= 1
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Self-explanatory.
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E: Cannot set both respa pair and inner/middle/outer
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In the rRESPA integrator, you must compute pairwise potentials either
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all together (pair), or in pieces (inner/middle/outer). You can't do
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both.
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E: Must set both respa inner and outer
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Cannot use just the inner or outer option with respa without using the
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other.
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E: Cannot set respa middle without inner/outer
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In the rRESPA integrator, you must define both a inner and outer
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setting in order to use a middle setting.
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E: Cannot set respa hybrid and any of pair/inner/middle/outer
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In the rRESPA integrator, you must compute pairwise potentials either
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all together (pair), with different cutoff regions (inner/middle/outer),
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or per hybrid sub-style (hybrid). You cannot mix those.
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E: Invalid order of forces within respa levels
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For respa, ordering of force computations within respa levels must
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obey certain rules. E.g. bonds cannot be compute less frequently than
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angles, pairwise forces cannot be computed less frequently than
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kspace, etc.
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W: One or more respa levels compute no forces
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This is computationally inefficient.
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E: Respa inner cutoffs are invalid
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The first cutoff must be <= the second cutoff.
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E: Respa middle cutoffs are invalid
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The first cutoff must be <= the second cutoff.
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W: No fixes defined, atoms won't move
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If you are not using a fix like nve, nvt, npt then atom velocities and
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coordinates will not be updated during timestepping.
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E: Pair style does not support rRESPA inner/middle/outer
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You are attempting to use rRESPA options with a pair style that
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does not support them.
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*/
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