109 lines
3.3 KiB
C++
109 lines
3.3 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 COMMAND_CLASS
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CommandStyle(temper/npt,TemperNPT)
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#else
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#ifndef LMP_TEMPERNPT_H
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#define LMP_TEMPERNPT_H
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#include "pointers.h"
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namespace LAMMPS_NS {
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class TemperNPT : protected Pointers {
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public:
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TemperNPT(class LAMMPS *);
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~TemperNPT();
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void command(int, char **);
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private:
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int me,me_universe; // my proc ID in world and universe
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int iworld,nworlds; // world info
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double boltz; // copy from output->boltz
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double nktv2p;
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MPI_Comm roots; // MPI comm with 1 root proc from each world
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class RanPark *ranswap,*ranboltz; // RNGs for swapping and Boltz factor
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int nevery; // # of timesteps between swaps
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int nswaps; // # of tempering swaps to perform
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int seed_swap; // 0 = toggle swaps, n = RNG for swap direction
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int seed_boltz; // seed for Boltz factor comparison
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int whichfix; // index of temperature fix to use
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int fixstyle; // what kind of temperature fix is used
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int my_set_temp; // which set temp I am simulating
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double *set_temp; // static list of replica set temperatures
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int *temp2world; // temp2world[i] = world simulating set temp i
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int *world2temp; // world2temp[i] = temp simulated by world i
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int *world2root; // world2root[i] = root proc of world i
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void scale_velocities(int, int);
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void print_status();
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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: Must have more than one processor partition to temper
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Cannot use the temper command with only one processor partition. Use
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the -partition command-line option.
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E: temper/npt command before simulation box is defined
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The temper/npt command cannot be used before a read_data, read_restart,
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or create_box command.
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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: Tempering fix ID is not defined
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The fix ID specified by the temper/npt command does not exist.
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E: Invalid frequency in temper/npt command
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Nevery must be > 0.
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E: Non integer # of swaps in temper/npt command
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Swap frequency in temper/npt command must evenly divide the total
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# of timesteps.
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E: Tempering temperature fix is not valid
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The fix specified by the temper command is not one that controls
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temperature and pressure (npt).
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E: Too many timesteps
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The cummulative timesteps must fit in a 64-bit integer.
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E: Tempering could not find thermo_pe compute
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This compute is created by the thermo command. It must have been
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explicitly deleted by a uncompute command.
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*/
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