132 lines
4.6 KiB
C++
132 lines
4.6 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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/* ----------------------------------------------------------------------
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Contributing authors: Axel Kohlmeyer (Temple U),
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Ryan S. Elliott (UMN)
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Ellad B. Tadmor (UMN)
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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This program is free software; you can redistribute it and/or modify it
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under the terms of the GNU General Public License as published by the Free
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Software Foundation; either version 2 of the License, or (at your option)
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any later version.
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This program is distributed in the hope that it will be useful, but WITHOUT
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ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
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FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for
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more details.
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You should have received a copy of the GNU General Public License along with
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this program; if not, see <https://www.gnu.org/licenses>.
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Linking LAMMPS statically or dynamically with other modules is making a
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combined work based on LAMMPS. Thus, the terms and conditions of the GNU
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General Public License cover the whole combination.
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In addition, as a special exception, the copyright holders of LAMMPS give
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you permission to combine LAMMPS with free software programs or libraries
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that are released under the GNU LGPL and with code included in the standard
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release of the "kim-api" under the CDDL (or modified versions of such code,
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with unchanged license). You may copy and distribute such a system following
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the terms of the GNU GPL for LAMMPS and the licenses of the other code
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concerned, provided that you include the source code of that other code
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when and as the GNU GPL requires distribution of source code.
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Note that people who make modified versions of LAMMPS are not obligated to
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grant this special exception for their modified versions; it is their choice
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whether to do so. The GNU General Public License gives permission to release
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a modified version without this exception; this exception also makes it
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possible to release a modified version which carries forward this exception.
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Designed for use with the kim-api-2.1.0 (and newer) package
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------------------------------------------------------------------------- */
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#ifdef COMMAND_CLASS
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CommandStyle(kim_init,KimInit)
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#else
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#ifndef LMP_KIM_INIT_H
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#define LMP_KIM_INIT_H
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#include "pointers.h"
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#include <string>
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namespace LAMMPS_NS {
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class KimInit : protected Pointers {
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public:
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KimInit(class LAMMPS *lmp) : Pointers(lmp) {};
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void command(int, char **);
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private:
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enum model_type_enum {MO, SM};
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model_type_enum model_type;
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bool unit_conversion_mode;
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void determine_model_type_and_units(char *, char *, char **);
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void write_log_cite(char *);
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void do_init(char *, char *, char *);
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void do_variables(char*, char*);
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void kim_init_log_delimiter(std::string const begin_end) const;
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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 kim_init command
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Incorrect number or kind of arguments to kim_init.
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E: Must use 'kim_init' command before simulation box is defined
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Self-explanatory.
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E: KIM Model does not support the requested unit system
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Self-explanatory.
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E: KIM Model does not support any lammps unit system
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Self-explanatory.
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E: KIM model name not found
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Self-explanatory.
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E: Incompatible KIM Simulator Model
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The requested KIM Simulator Model was defined for a different MD code
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and thus is not compatible with LAMMPS.
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E: Incompatible units for KIM Simulator Model
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The selected unit style is not compatible with the requested KIM
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Simulator Model.
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E: KIM Simulator Model has no Model definition
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There is no model definition (key: model-defn) in the KIM Simulator
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Model. Please contact the OpenKIM database maintainers to verify
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and potentially correct this.
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*/
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