163 lines
3.9 KiB
C++
163 lines
3.9 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(eos/table/rx,FixEOStableRX)
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#else
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#ifndef LMP_FIX_EOS_TABLE_RX_H
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#define LMP_FIX_EOS_TABLE_RX_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixEOStableRX : public Fix {
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public:
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FixEOStableRX(class LAMMPS *, int, char **);
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virtual ~FixEOStableRX();
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int setmask();
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void setup(int);
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virtual void init();
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virtual void post_integrate();
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virtual void end_of_step();
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void energy_lookup(int, double, double &);
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void temperature_lookup(int, double, double &);
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protected:
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enum{LINEAR};
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int tabstyle,tablength;
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struct Table {
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int ninput;
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double lo,hi;
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double *rfile,*efile;
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double *e2file;
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double delta,invdelta,deltasq6;
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double *r,*e,*de,*e2;
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};
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int ntables;
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Table *tables, *tables2;
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void allocate();
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void null_table(Table *);
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void free_table(Table *);
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void read_table(Table *, Table *, char *, char *);
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void bcast_table(Table *);
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void spline_table(Table *);
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void compute_table(Table *);
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void param_extract(Table *, char *);
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void spline(double *, double *, int, double, double, double *);
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double splint(double *, double *, double *, int, double);
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int nspecies;
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void read_file(char *);
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double *dHf,*energyCorr,*tempCorrCoeff,*moleculeCorrCoeff;
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int pack_reverse_comm(int, int, double *);
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void unpack_reverse_comm(int, int *, double *);
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int pack_forward_comm(int , int *, double *, int, int *);
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void unpack_forward_comm(int , int , double *);
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int *eosSpecies;
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int ncolumn;
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bool rx_flag;
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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: FixEOStableRX requires a fix rx command.
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The fix rx command must come before the pair style command in the input file
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E: There are no rx species specified
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There must be at least one species specified through the fix rx command
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E: Invalid eos/table/rx length
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The eos/table/rx table must have more than one entry.
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E: eos/table/rx values are not increasing
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The equation-of-state must an increasing function
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E: FixEOStableRX requires atom_style with internal temperature and energies (e.g. dpd)
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Self-explanatory.
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E: Internal temperature <= zero.
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Self-explanatory.
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E: Cannot open eos table/rx potential file %s
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Self-explanatory.
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E: Incorrect format in eos table/rx file
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Self-explanatory.
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E: Cannot open file %s
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Self-explanatory.
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E: Did not find keyword in table file
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Self-explanatory.
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E: Illegal fix eos/table/rx command
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Incorrect number of arguments specified for the fix eos/table/rx command.
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E: Invalid keyword in fix eos/table/rx parameters
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Self-explanatory.
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E: The number of columns in fix eos/table/rx does not match the number of species.
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Self-explanatory. Check format for fix eos/table/rx file.
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E: fix eos/table/rx parameters did not set N
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The number of table entries was not set in the eos/table/rx file
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W: Secant solver did not converge because table bounds were exceeded
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The secant solver failed to converge, resulting in the lower or upper table bound temperature to be returned
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E: NaN detected in secant solver.
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Self-explanatory.
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E: Maxit exceeded in secant solver
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The maximum number of iterations was exceeded in the secant solver
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*/
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