161 lines
4.0 KiB
C++
161 lines
4.0 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, 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 FIX_CLASS
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// clang-format off
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FixStyle(langevin,FixLangevin);
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// clang-format on
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#else
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#ifndef LMP_FIX_LANGEVIN_H
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#define LMP_FIX_LANGEVIN_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixLangevin : public Fix {
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public:
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FixLangevin(class LAMMPS *, int, char **);
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virtual ~FixLangevin();
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int setmask();
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void init();
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void setup(int);
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virtual void initial_integrate(int);
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virtual void post_force(int);
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void post_force_respa(int, int, int);
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virtual void end_of_step();
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void reset_target(double);
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void reset_dt();
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int modify_param(int, char **);
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virtual double compute_scalar();
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double memory_usage();
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virtual void *extract(const char *, int &);
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void grow_arrays(int);
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void copy_arrays(int, int, int);
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int pack_exchange(int, double *);
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int unpack_exchange(int, double *);
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protected:
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int gjfflag, nvalues, osflag, oflag, tallyflag, zeroflag, tbiasflag;
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int flangevin_allocated;
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double ascale;
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double t_start, t_stop, t_period, t_target;
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double *gfactor1, *gfactor2, *ratio;
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double energy, energy_onestep;
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double tsqrt;
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int tstyle, tvar;
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double gjfa, gjfsib; //gjf a and gjf sqrt inverse b
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char *tstr;
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class AtomVecEllipsoid *avec;
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int maxatom1, maxatom2;
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double **flangevin;
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double *tforce;
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double **franprev;
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double **lv; //half step velocity
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char *id_temp;
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class Compute *temperature;
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int nlevels_respa;
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class RanMars *random;
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int seed;
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template <int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY, int Tp_BIAS, int Tp_RMASS, int Tp_ZERO>
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void post_force_templated();
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void omega_thermostat();
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void angmom_thermostat();
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void compute_target();
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};
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} // namespace LAMMPS_NS
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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: Fix langevin period must be > 0.0
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The time window for temperature relaxation must be > 0
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E: Fix langevin omega requires atom style sphere
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Self-explanatory.
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E: Fix langevin angmom requires atom style ellipsoid
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Self-explanatory.
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E: Variable name for fix langevin does not exist
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Self-explanatory.
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E: Variable for fix langevin is invalid style
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It must be an equal-style variable.
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E: Fix langevin omega requires extended particles
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One of the particles has radius 0.0.
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E: Fix langevin angmom requires extended particles
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This fix option cannot be used with point particles.
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E: Cannot zero Langevin force of 0 atoms
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The group has zero atoms, so you cannot request its force
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be zeroed.
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E: Fix langevin variable returned negative temperature
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Self-explanatory.
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E: Could not find fix_modify temperature ID
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The compute ID for computing temperature does not exist.
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E: Fix_modify temperature ID does not compute temperature
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The compute ID assigned to the fix must compute temperature.
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E: Fix langevin gjf cannot have period equal to dt/2
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If the period is equal to dt/2 then division by zero will happen.
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E: Fix langevin gjf should come before fix nve
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Self-explanatory
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E: Fix langevin gjf and respa are not compatible
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Self-explanatory
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W: Group for fix_modify temp != fix group
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The fix_modify command is specifying a temperature computation that
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computes a temperature on a different group of atoms than the fix
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itself operates on. This is probably not what you want to do.
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*/
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