130 lines
3.7 KiB
C++
130 lines
3.7 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 PAIR_CLASS
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// clang-format off
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PairStyle(snap,PairSNAP);
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// clang-format on
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#else
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#ifndef LMP_PAIR_SNAP_H
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#define LMP_PAIR_SNAP_H
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#include "pair.h"
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namespace LAMMPS_NS {
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class PairSNAP : public Pair {
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public:
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PairSNAP(class LAMMPS *);
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~PairSNAP();
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virtual void compute(int, int);
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void settings(int, char **);
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virtual void coeff(int, char **);
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virtual void init_style();
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virtual double init_one(int, int);
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virtual double memory_usage();
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double rcutfac, quadraticflag; // declared public to workaround gcc 4.9
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int ncoeff; // compiler bug, manifest in KOKKOS package
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protected:
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int ncoeffq, ncoeffall;
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class SNA *snaptr;
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virtual void allocate();
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void read_files(char *, char *);
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inline int equal(double *x, double *y);
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inline double dist2(double *x, double *y);
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void compute_beta();
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void compute_bispectrum();
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double rcutmax; // max cutoff for all elements
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double *radelem; // element radii
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double *wjelem; // elements weights
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double **coeffelem; // element bispectrum coefficients
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double **beta; // betas for all atoms in list
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double **bispectrum; // bispectrum components for all atoms in list
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int twojmax, switchflag, bzeroflag, bnormflag;
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int chemflag, wselfallflag;
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int chunksize;
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double rfac0, rmin0, wj1, wj2;
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int rcutfacflag, twojmaxflag; // flags for required parameters
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int beta_max; // length of beta
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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: Communication cutoff too small for SNAP micro load balancing
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This can happen if you change the neighbor skin after your pair_style
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command or if your box dimensions grow during a run. You can set the
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cutoff explicitly via the comm_modify cutoff 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: Incorrect args for pair coefficients
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Self-explanatory. Check the input script or data file.
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E: Incorrect SNAP coeff file
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UNDOCUMENTED
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E: Incorrect SNAP parameter file
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The file cannot be parsed correctly, check its internal syntax.
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E: Pair style SNAP requires newton pair on
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See the newton command. This is a restriction to use the SNAP
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potential.
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E: All pair coeffs are not set
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All pair coefficients must be set in the data file or by the
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pair_coeff command before running a simulation.
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E: Cannot open SNAP coefficient file %s
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The specified SNAP coefficient file cannot be opened. Check that the
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path and name are correct.
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E: Incorrect format in SNAP coefficient file
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Incorrect number of words per line in the coefficient file.
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E: Cannot open SNAP parameter file %s
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The specified SNAP parameter file cannot be opened. Check that the
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path and name are correct.
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E: Incorrect format in SNAP parameter file
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Incorrect number of words per line in the parameter file.
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E: Did not find all elements in SNAP coefficient file.
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One or more elements listed in the pair_coeff command were not found in the coefficient file.
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*/
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