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lammps/src/USER-DPD/fix_shardlow.h
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fix_shardlow.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle(shardlow,FixShardlow)
#else
#ifndef LMP_FIX_SHARDLOW_H
#define LMP_FIX_SHARDLOW_H
#include "fix.h"
namespace LAMMPS_NS {
class FixShardlow : public Fix {
public:
FixShardlow(class LAMMPS *, int, char **);
~FixShardlow();
int setmask();
virtual void setup(int);
virtual void initial_integrate(int);
void setup_pre_exchange();
void pre_exchange();
void min_setup_pre_exchange();
void min_pre_exchange();
void grow_arrays(int);
void copy_arrays(int, int, int);
void set_arrays(int);
void reset_dt();
int pack_border(int, int *, double *);
int unpack_border(int, int, double *);
int unpack_exchange(int, double *);
void unpack_restart(int, int);
double memory_usage();
protected:
int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *);
int pack_forward_comm(int , int *, double *, int, int *);
void unpack_forward_comm(int , int , double *);
class PairDPDfdt *pairDPD;
class PairDPDfdtEnergy *pairDPDE;
double (*v_t0)[3];
private:
double dtsqrt; // = sqrt(update->dt);
int coord2ssaAIR(double *); // map atom coord to an AIR number
void ssa_update(int, int *, int, class RanMars *);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Must use dpd/fdt pair_style with fix shardlow
Self-explanatory.
E: Must use pair_style dpd/fdt or dpd/fdt/energy with fix shardlow
E: A deterministic integrator must be specified after fix shardlow in input
file (e.g. fix nve or fix nph).
Self-explanatory.
E: Cannot use constant temperature integration routines with DPD
Self-explanatory. Must use deterministic integrators such as nve or nph
E: Fix shardlow does not yet support triclinic geometries
Self-explanatory.
E: Shardlow algorithm requires sub-domain length > 2*(rcut+skin). Either
reduce the number of processors requested, or change the cutoff/skin
The Shardlow splitting algorithm requires the size of the sub-domain lengths
to be are larger than twice the cutoff+skin. Generally, the domain decomposition
is dependant on the number of processors requested.
*/
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