85 lines
1.9 KiB
C++
85 lines
1.9 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 FIX_CLASS
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FixStyle(grem,FixGrem)
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#else
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#ifndef LMP_FIX_GREM_H
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#define LMP_FIX_GREM_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixGrem : public Fix {
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public:
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FixGrem(class LAMMPS *, int, char **);
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~FixGrem();
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int setmask();
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void init();
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void setup(int);
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void min_setup(int);
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void post_force(int);
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void *extract(const char *, int &);
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double compute_scalar();
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double scale_grem,lambda,eta,h0;
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int pressflag;
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private:
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double tbath,pressref;
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protected:
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char *id_temp,*id_press,*id_ke,*id_pe,*id_nh;
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class Compute *temperature,*pressure,*ke,*pe;
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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: 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: Region ID for fix grem does not exist
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Self-explanatory.
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E: Variable name for fix grem does not exist
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Self-explanatory.
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E: Variable for fix grem is invalid style
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Self-explanatory.
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E: Cannot use variable energy with constant force in fix grem
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This is because for constant force, LAMMPS can compute the change
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in energy directly.
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E: Must use variable energy with fix grem
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Must define an energy variable when applying a dynamic
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force during minimization.
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*/
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