102 lines
2.6 KiB
C++
102 lines
2.6 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(temp/rescale,FixTempRescale);
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// clang-format on
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#else
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#ifndef LMP_FIX_TEMP_RESCALE_H
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#define LMP_FIX_TEMP_RESCALE_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixTempRescale : public Fix {
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public:
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FixTempRescale(class LAMMPS *, int, char **);
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~FixTempRescale() override;
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int setmask() override;
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void init() override;
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void end_of_step() override;
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int modify_param(int, char **) override;
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void reset_target(double) override;
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double compute_scalar() override;
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void write_restart(FILE *) override;
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void restart(char *buf) override;
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void *extract(const char *, int &) override;
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protected:
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int which;
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double t_start, t_stop, t_window, t_target;
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double fraction, energy, efactor;
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int tstyle, tvar;
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char *tstr;
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char *id_temp;
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class Compute *temperature;
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int tflag;
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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: Variable name for fix temp/rescale does not exist
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Self-explanatory.
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E: Variable for fix temp/rescale is invalid style
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Only equal-style variables can be used.
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E: Temperature ID for fix temp/rescale does not exist
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Self-explanatory.
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E: Computed temperature for fix temp/rescale cannot be 0.0
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Cannot rescale the temperature to a new value if the current
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temperature is 0.0.
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E: Fix temp/rescale 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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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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