72 lines
2.4 KiB
C++
72 lines
2.4 KiB
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 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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This is an optimized version of ilp/tmd based on the contribution of:
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author: Wengen Ouyang (Wuhan University)
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e-mail: w.g.ouyang at gmail dot com
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Optimizations are done by:
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author1: Xiaohui Duan (National Supercomputing Center in Wuxi, China)
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e-mail: sunrise_duan at 126 dot com
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author2: Ping Gao (National Supercomputing Center in Wuxi, China)
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e-mail: qdgaoping at gmail dot com
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Optimizations are described in:
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Gao, Ping and Duan, Xiaohui, et al:
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LMFF: Efficient and Scalable Layered Materials Force Field on Heterogeneous Many-Core Processors
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DOI: 10.1145/3458817.3476137
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Potential is described by:
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[Ouyang et al, J. Chem. Theory Comput. 17, 7237 (2021).]
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*/
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#include "pair_ilp_tmd_opt.h"
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#include "atom.h"
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#include "citeme.h"
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#include "comm.h"
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#include "error.h"
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#include "force.h"
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#include "interlayer_taper.h"
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#include "memory.h"
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#include "neigh_list.h"
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#include "neigh_request.h"
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#include "neighbor.h"
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#include <cmath>
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#include <cstring>
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using namespace LAMMPS_NS;
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using namespace InterLayer;
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PairILPTMDOpt::PairILPTMDOpt(LAMMPS *lmp) :
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PairILPGrapheneHBN(lmp), PairILPTMD(lmp), PairILPGrapheneHBNOpt(lmp)
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{
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}
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void PairILPTMDOpt::coeff(int narg, char **args)
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{
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PairILPTMD::coeff(narg, args);
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memory->create(special_type, atom->ntypes + 1, "PairILPTMDOpt:check_sublayer");
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for (int i = 1; i <= atom->ntypes; i++) {
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int itype = map[i];
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if (strcmp(elements[itype], "Mo") == 0 || strcmp(elements[itype], "W") == 0 ||
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strcmp(elements[itype], "S") == 0 || strcmp(elements[itype], "Se") == 0 ||
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strcmp(elements[itype], "Te") == 0) {
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special_type[i] = true;
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} else {
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special_type[i] = false;
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}
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}
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}
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