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lammps/src/REPLICA/prd.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 COMMAND_CLASS
CommandStyle(prd,PRD)
#else
#ifndef LMP_PRD_H
#define LMP_PRD_H
#include "pointers.h"
namespace LAMMPS_NS {
class PRD : protected Pointers {
public:
PRD(class LAMMPS *);
~PRD() {}
void command(int, char **);
private:
int me,nprocs;
int t_event,n_dephase,t_dephase,t_corr;
double etol,ftol,temp_dephase;
int maxiter,maxeval,temp_flag,stepmode,cmode;
char *loop_setting,*dist_setting;
int equal_size_replicas,natoms;
int neigh_every,neigh_delay,neigh_dist_check;
int quench_reneighbor;
bigint nbuild,ndanger;
double time_dephase,time_dynamics,time_quench,time_comm,time_output;
double time_start;
MPI_Comm comm_replica;
int *counts,*displacements;
tagint *tagall;
double **xall;
imageint *imageall;
int ncoincident;
class RanPark *random_select,*random_clock;
class RanMars *random_dephase;
class Compute *compute_event;
class FixEventPRD *fix_event;
class Velocity *velocity;
class Compute *temperature;
class Finish *finish;
void dephase();
void dynamics(int, double &);
void quench();
int check_event(int replica = -1);
void share_event(int, int, int);
void log_event();
void replicate(int);
void options(int, char **);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: PRD command before simulation box is defined
The prd command cannot be used before a read_data,
read_restart, or create_box command.
E: Cannot use PRD with multi-processor replicas unless atom map exists
Use the atom_modify command to create an atom map.
W: Running PRD with only one replica
This is allowed, but you will get no parallel speed-up.
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: Invalid t_event in prd command
Self-explanatory.
E: PRD nsteps must be multiple of t_event
Self-explanatory.
E: PRD t_corr must be multiple of t_event
Self-explanatory.
E: Could not find compute ID for PRD
Self-explanatory.
W: Resetting reneighboring criteria during PRD
A PRD simulation requires that neigh_modify settings be delay = 0,
every = 1, check = yes. Since these settings were not in place,
LAMMPS changed them and will restore them to their original values
after the PRD simulation.
E: Too many timesteps
The cumulative timesteps must fit in a 64-bit integer.
E: Cannot use PRD with a changing box
The current box dimensions are not copied between replicas
E: Cannot use PRD with a time-dependent fix defined
PRD alters the timestep in ways that will mess up these fixes.
E: Cannot use PRD with a time-dependent region defined
PRD alters the timestep in ways that will mess up these regions.
E: Cannot use PRD with atom_modify sort enabled
This is a current restriction of PRD. You must turn off sorting,
which is enabled by default, via the atom_modify command.
E: Too many iterations
You must use a number of iterations that fit in a 32-bit integer
for minimization.
*/
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