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temper_npt.h
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temper_npt.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.
Contributing Authors: Amulya K. Pervaje and Cody K. Addington
Contact Email: amulyapervaje@gmail.com
temper/npt is a modification of temper that is applicable to the NPT ensemble
uses the npt acceptance criteria for parallel tempering (replica exchange) as given in
Mori, Y .; Okamoto, Y . Generalized-Ensemble Algorithms for the Isobaric–Isothermal Ensemble. J. Phys. Soc. Japan 2010, 79, 74003.
temper/npt N M temp fix-ID seed1 seed2 pressure index(optional)
refer to documentation for temper, only difference with temper/npt is that the pressure is
specified as the 7th argument, the 8th argument is the same optional index argument used in temper
------------------------------------------------------------------------- */
#ifdef COMMAND_CLASS
CommandStyle(temper/npt,TemperNpt)
#else
#ifndef LMP_TEMPERNPT_H
#define LMP_TEMPERNPT_H
#include "pointers.h"
namespace LAMMPS_NS {
class TemperNpt : protected Pointers {
public:
TemperNpt(class LAMMPS *);
~TemperNpt();
void command(int, char **);
private:
int me,me_universe; // my proc ID in world and universe
int iworld,nworlds; // world info
double boltz; // copy from output->boltz
double nktv2p;
MPI_Comm roots; // MPI comm with 1 root proc from each world
class RanPark *ranswap,*ranboltz; // RNGs for swapping and Boltz factor
int nevery; // # of timesteps between swaps
int nswaps; // # of tempering swaps to perform
int seed_swap; // 0 = toggle swaps, n = RNG for swap direction
int seed_boltz; // seed for Boltz factor comparison
int whichfix; // index of temperature fix to use
int fixstyle; // what kind of temperature fix is used
int my_set_temp; // which set temp I am simulating
double *set_temp; // static list of replica set temperatures
int *temp2world; // temp2world[i] = world simulating set temp i
int *world2temp; // world2temp[i] = temp simulated by world i
int *world2root; // world2root[i] = root proc of world i
void scale_velocities(int, int);
void print_status();
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Must have more than one processor partition to temper
Cannot use the temper command with only one processor partition. Use
the -partition command-line option.
E: TemperNpt command before simulation box is defined
The temper command cannot be used before a read_data, read_restart, or
create_box command.
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: Tempering fix ID is not defined
The fix ID specified by the temper command does not exist.
E: Invalid frequency in temper command
Nevery must be > 0.
E: Non integer # of swaps in temper command
Swap frequency in temper command must evenly divide the total # of
timesteps.
E: Tempering temperature fix is not valid
The fix specified by the temper command is not one that controls
temperature (nvt or langevin).
E: Too many timesteps
The cummulative timesteps must fit in a 64-bit integer.
E: Tempering could not find thermo_pe compute
This compute is created by the thermo command. It must have been
explicitly deleted by a uncompute command.
*/

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