85 lines
2.1 KiB
C++
85 lines
2.1 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 COMPUTE_CLASS
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// clang-format off
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ComputeStyle(mliap,ComputeMLIAP);
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// clang-format on
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#else
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#ifndef LMP_COMPUTE_MLIAP_H
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#define LMP_COMPUTE_MLIAP_H
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#include "compute.h"
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namespace LAMMPS_NS {
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class ComputeMLIAP : public Compute {
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public:
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ComputeMLIAP(class LAMMPS *, int, char **);
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~ComputeMLIAP() override;
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void init() override;
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void init_list(int, class NeighList *) override;
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void compute_array() override;
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void generate_neigharrays();
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void grow_neigharrays();
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double memory_usage() override;
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private:
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double **mliaparray, **mliaparrayall;
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class NeighList *list;
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int *map; // map types to [0,nelements)
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int ndescriptors; // number of descriptors
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int nparams; // number of model parameters per element
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int nelements;
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int gradgradflag; // 1 for graddesc, 0 for gamma
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class MLIAPModel *model;
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class MLIAPDescriptor *descriptor;
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class MLIAPData *data;
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Compute *c_pe;
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Compute *c_virial;
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std::string id_virial;
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int lastcol;
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void dbdotr_compute();
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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: Compute snap requires a pair style be defined
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Self-explanatory.
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E: Compute snap cutoff is longer than pairwise cutoff
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UNDOCUMENTED
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W: More than one compute snad/atom
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Self-explanatory.
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*/
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