48aa45f7f0
Resolved Conflicts (i hope): src/REPLICA/neb.cpp src/REPLICA/prd.cpp src/REPLICA/tad.cpp src/REPLICA/verlet_split.cpp src/USER-CUDA/atom_vec_angle_cuda.h src/USER-CUDA/atom_vec_atomic_cuda.h src/USER-CUDA/atom_vec_charge_cuda.h src/USER-CUDA/atom_vec_full_cuda.h src/USER-CUDA/compute_pe_cuda.h src/USER-CUDA/compute_pressure_cuda.h src/USER-CUDA/compute_temp_cuda.h src/USER-CUDA/compute_temp_partial_cuda.h src/USER-CUDA/cuda.cpp src/USER-CUDA/cuda.h src/USER-CUDA/cuda_data.h src/USER-CUDA/cuda_neigh_list.h src/USER-CUDA/fft3d_cuda.h src/USER-CUDA/fft3d_wrap_cuda.h src/USER-CUDA/fix_addforce_cuda.h src/USER-CUDA/fix_aveforce_cuda.h src/USER-CUDA/fix_enforce2d_cuda.h src/USER-CUDA/fix_freeze_cuda.h src/USER-CUDA/fix_gravity_cuda.h src/USER-CUDA/fix_nve_cuda.h src/USER-CUDA/fix_set_force_cuda.h src/USER-CUDA/fix_temp_berendsen_cuda.h src/USER-CUDA/fix_temp_rescale_cuda.h src/USER-CUDA/fix_temp_rescale_limit_cuda.h src/USER-CUDA/fix_viscous_cuda.h src/USER-CUDA/pair_born_coul_long_cuda.h src/USER-CUDA/pair_buck_coul_cut_cuda.h src/USER-CUDA/pair_buck_coul_long_cuda.h src/USER-CUDA/pair_buck_cuda.h src/USER-CUDA/pair_cg_cmm_coul_cut_cuda.cpp src/USER-CUDA/pair_cg_cmm_coul_cut_cuda.h src/USER-CUDA/pair_cg_cmm_coul_debye_cuda.cpp src/USER-CUDA/pair_cg_cmm_coul_debye_cuda.h src/USER-CUDA/pair_cg_cmm_coul_long_cuda.cpp src/USER-CUDA/pair_cg_cmm_coul_long_cuda.h src/USER-CUDA/pair_cg_cmm_cuda.cpp src/USER-CUDA/pair_cg_cmm_cuda.h src/USER-CUDA/pair_eam_cuda.h src/USER-CUDA/pair_gran_hooke_cuda.h src/USER-CUDA/pair_lj96_cut_cuda.h src/USER-CUDA/pair_lj_charmm_coul_charmm_cuda.h src/USER-CUDA/pair_lj_charmm_coul_charmm_implicit_cuda.h src/USER-CUDA/pair_lj_charmm_coul_long_cuda.h src/USER-CUDA/pair_lj_class2_coul_cut_cuda.h src/USER-CUDA/pair_lj_class2_coul_long_cuda.h src/USER-CUDA/pair_lj_class2_cuda.h src/USER-CUDA/pair_lj_cut_coul_cut_cuda.h src/USER-CUDA/pair_lj_cut_coul_debye_cuda.h src/USER-CUDA/pair_lj_cut_coul_long_cuda.h src/USER-CUDA/pair_lj_cut_cuda.h src/USER-CUDA/pair_lj_cut_experimental_cuda.h src/USER-CUDA/pair_lj_expand_cuda.h src/USER-CUDA/pair_lj_gromacs_coul_gromacs_cuda.h src/USER-CUDA/pair_lj_gromacs_cuda.h src/USER-CUDA/pair_lj_sdk_coul_long_cuda.cpp src/USER-CUDA/pair_lj_sdk_coul_long_cuda.h src/USER-CUDA/pair_lj_sdk_cuda.h src/USER-CUDA/pair_lj_smooth_cuda.h src/USER-CUDA/pair_morse_cuda.h src/USER-CUDA/pair_sw_cuda.h src/USER-CUDA/pair_tersoff_cuda.h src/USER-CUDA/pair_tersoff_zbl_cuda.h src/USER-CUDA/pppm_cuda.h src/USER-CUDA/verlet_cuda.cpp src/USER-CUDA/verlet_cuda.h src/comm.cpp src/finish.cpp src/fix_rigid_nvt.h src/respa.cpp src/run.cpp
58 lines
1.8 KiB
C++
58 lines
1.8 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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#ifndef LMP_INTEGRATE_H
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#define LMP_INTEGRATE_H
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#include "pointers.h"
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namespace LAMMPS_NS {
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class Integrate : protected Pointers {
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public:
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Integrate(class LAMMPS *, int, char **);
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virtual ~Integrate();
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virtual void init();
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virtual void setup() = 0;
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virtual void setup_minimal(int) = 0;
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virtual void run(int) = 0;
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virtual void cleanup() {}
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virtual void reset_dt() {}
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virtual bigint memory_usage() {return 0;}
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protected:
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int eflag,vflag; // flags for energy/virial computation
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int virial_style; // compute virial explicitly or implicitly
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int external_force_clear; // clear forces locally or externally
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int nelist_global,nelist_atom; // # of PE,virial computes to check
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int nvlist_global,nvlist_atom;
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class Compute **elist_global; // lists of PE,virial Computes
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class Compute **elist_atom;
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class Compute **vlist_global;
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class Compute **vlist_atom;
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int pair_compute_flag; // 0 if pair->compute is skipped
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int kspace_compute_flag; // 0 if kspace->compute is skipped
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void ev_setup();
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void ev_set(bigint);
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};
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}
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#endif
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/* ERROR/WARNING messages:
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*/
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